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M  END
>  <Mol_ID> (1)
1

>  <Formula> (1)
C42H45ClN6O5S2

>  <MolWeight> (1)
813.4269

>  <Cat> (1)
S1002

>  <Name> (1)
ABT-737

>  <Synonyms> (1)
N/A

>  <Target> (1)
Apoptosis related,Autophagy,Bcl-2,Mitophagy

>  <Form> (1)
free base

>  <CAS> (1)
852808-04-9

>  <URL> (1)
http://selleckchem.com/products/ABT-737.html

$$$$
untitled.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (2)
2

>  <Formula> (2)
C21H18FN5O

>  <MolWeight> (2)
375.3989232

>  <Cat> (2)
S1003

>  <Name> (2)
Linifanib (ABT-869)

>  <Synonyms> (2)
AL39324,RG3635

>  <Target> (2)
Apoptosis related,Autophagy,CSF-1R,FLT3,PDGFR,VEGFR

>  <Form> (2)
free base

>  <CAS> (2)
796967-16-3

>  <URL> (2)
http://selleckchem.com/products/ABT-869.html

$$$$
ABT-888(Veliparib).cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (3)
3

>  <Formula> (3)
C13H16N4O

>  <MolWeight> (3)
244.29234

>  <Cat> (3)
S1004

>  <Name> (3)
Veliparib (ABT-888)

>  <Synonyms> (3)
NSC 737664

>  <Target> (3)
Apoptosis related,Autophagy,PARP

>  <Form> (3)
free base

>  <CAS> (3)
912444-00-9

>  <URL> (3)
http://selleckchem.com/products/ABT-888.html

$$$$
untitled.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (4)
4

>  <Formula> (4)
C22H18N4OS

>  <MolWeight> (4)
386.46952

>  <Cat> (4)
S1005

>  <Name> (4)
Axitinib (AG 013736)

>  <Synonyms> (4)
AG 013736

>  <Target> (4)
c-Kit,PDGFR,VEGFR

>  <Form> (4)
free base

>  <CAS> (4)
319460-85-0

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

$$$$
untitled.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (5)
5

>  <Formula> (5)
C27H32ClN5O5

>  <MolWeight> (5)
542.02648

>  <Cat> (5)
S1006

>  <Name> (5)
Saracatinib (AZD0530)

>  <Synonyms> (5)
N/A

>  <Target> (5)
Autophagy,EGFR,Src

>  <Form> (5)
free base

>  <CAS> (5)
379231-04-6

>  <URL> (5)
http://selleckchem.com/products/AZD0530.html

$$$$
azd6244.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (6)
6

>  <Formula> (6)
C17H15BrClFN4O3

>  <MolWeight> (6)
457.6814032

>  <Cat> (6)
S1008

>  <Name> (6)
Selumetinib (AZD6244)

>  <Synonyms> (6)
ARRY-142886

>  <Target> (6)
Apoptosis related,MEK

>  <Form> (6)
free base

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

>  <URL> (6)
http://selleckchem.com/products/AZD6244.html

$$$$
untitled.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (7)
7

>  <Formula> (7)
C31H33N5O4

>  <MolWeight> (7)
539.62482

>  <Cat> (7)
S1010

>  <Name> (7)
Nintedanib (BIBF 1120)

>  <Synonyms> (7)
Intedanib, Vargatef, Ofev

>  <Target> (7)
FGFR,PDGFR,Src,VEGFR

>  <Form> (7)
free base

>  <CAS> (7)
656247-17-5

>  <URL> (7)
http://selleckchem.com/products/BIBF1120.html

$$$$
untitled.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (8)
8

>  <Formula> (8)
C19H25BN4O4

>  <MolWeight> (8)
384.2372

>  <Cat> (8)
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>  <Name> (8)
Bortezomib (PS-341)

>  <Synonyms> (8)
Velcade, LDP-341, MLM341, NSC 681239,PS-341

>  <Target> (8)
Autophagy,Cathepsin B,Cysteine Protease,ERK,NF-¦ÊB,Proteasome

>  <Form> (8)
Free Base

>  <CAS> (8)
179324-69-7

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

$$$$
Bosutinib (SKI-606).cdx
csChFnd80/04182514562D

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>  <Mol_ID> (9)
9

>  <Formula> (9)
C26H29Cl2N5O3

>  <MolWeight> (9)
530.44616

>  <Cat> (9)
S1014

>  <Name> (9)
Bosutinib (SKI-606)

>  <Synonyms> (9)
SKI-606

>  <Target> (9)
Autophagy,Bcr-Abl,ERK,S6 Kinase,Src,STAT

>  <Form> (9)
free base

>  <CAS> (9)
380843-75-4

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

$$$$
untitled.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (10)
10

>  <Formula> (10)
C25H27FN4O3

>  <MolWeight> (10)
450.5052832

>  <Cat> (10)
S1017

>  <Name> (10)
Cediranib (AZD2171)

>  <Synonyms> (10)
NSC-732208

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

>  <Form> (10)
free base

>  <CAS> (10)
288383-20-0

>  <URL> (10)
http://selleckchem.com/products/Cediranib.html

$$$$
CI1040.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (11)
11

>  <Formula> (11)
C17H14ClF2IN2O2

>  <MolWeight> (11)
478.6595364

>  <Cat> (11)
S1020

>  <Name> (11)
PD184352 (CI-1040)

>  <Synonyms> (11)
N/A

>  <Target> (11)
Apoptosis related,MEK

>  <Form> (11)
free base

>  <CAS> (11)
212631-79-3

>  <URL> (11)
http://selleckchem.com/products/CI-1040-(PD184352).html

$$$$
Dasatinib.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (12)
12

>  <Formula> (12)
C22H26ClN7O2S

>  <MolWeight> (12)
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>  <Cat> (12)
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>  <Name> (12)
Dasatinib (BMS-354825)

>  <Synonyms> (12)
BMS-354825

>  <Target> (12)
Apoptosis related,Autophagy,Bcr-Abl,c-Kit,Src

>  <Form> (12)
free base

>  <CAS> (12)
302962-49-8

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

$$$$
untitled.cdx
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M  END
>  <Mol_ID> (13)
13

>  <Formula> (13)
C53H84NO14P

>  <MolWeight> (13)
990.206121

>  <Cat> (13)
S1022

>  <Name> (13)
Ridaforolimus (Deforolimus, MK-8669)

>  <Synonyms> (13)
AP23573

>  <Target> (13)
FKBP,mTOR

>  <Form> (13)
free base

>  <CAS> (13)
572924-54-0

>  <URL> (13)
http://selleckchem.com/products/Deforolimus.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (14)
14

>  <Formula> (14)
C21H21FN6O

>  <MolWeight> (14)
392.4294432

>  <Cat> (14)
S1018

>  <Name> (14)
Dovitinib (TKI-258)

>  <Synonyms> (14)
CHIR-258

>  <Target> (14)
c-Kit,FGFR,FLT3,PDGFR,VEGFR

>  <Form> (14)
Citrate

>  <CAS> (14)
405169-16-6

>  <URL> (14)
http://selleckchem.com/products/CHIR-258.html

$$$$
untitled.cdx
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M  END
>  <Mol_ID> (15)
15

>  <Formula> (15)
C22H24ClFN4O3

>  <MolWeight> (15)
446.9023632

>  <Cat> (15)
S1025

>  <Name> (15)
Gefitinib (ZD1839)

>  <Synonyms> (15)
Iressa,ZD1839

>  <Target> (15)
Apoptosis related,Autophagy,EGFR

>  <Form> (15)
free base

>  <CAS> (15)
184475-35-2

>  <URL> (15)
http://selleckchem.com/products/Gefitinib.html

$$$$
Imatinib Mesylate.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (16)
16

>  <Formula> (16)
C30H35N7O4S

>  <MolWeight> (16)
589.7084

>  <Cat> (16)
S1026

>  <Name> (16)
Imatinib (STI571) Mesylate

>  <Synonyms> (16)
Gleevec, Glivec, CGP-57148B,STI571

>  <Target> (16)
Autophagy,Bcr-Abl,c-Kit,PDGFR

>  <Form> (16)
Mesylate

>  <CAS> (16)
220127-57-1

>  <URL> (16)
http://selleckchem.com/products/Imatinib-Mesylate.html

$$$$
Lapatinib Ditosylate.cdx
csChFnd80/04182514562D

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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (17)
17

>  <Formula> (17)
C43H42ClFN4O10S3

>  <MolWeight> (17)
925.4607832

>  <Cat> (17)
S1028

>  <Name> (17)
Lapatinib (GW-572016) Ditosylate

>  <Synonyms> (17)
GW-572016

>  <Target> (17)
EGFR,HER2

>  <Form> (17)
Ditosylat

>  <CAS> (17)
388082-77-7

>  <URL> (17)
http://selleckchem.com/products/Lapatinib-Ditosylate.html

$$$$
untitled.cdx
csChFnd80/04182514562D

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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 11 16  2  0  0  0  0
 13 17  2  0  0  0  0
  9 18  2  0  0  0  0
  3 19  1  0  0  0  0
M  END
>  <Mol_ID> (18)
18

>  <Formula> (18)
C13H13N3O3

>  <MolWeight> (18)
259.26062

>  <Cat> (18)
S1029

>  <Name> (18)
Lenalidomide (CC-5013)

>  <Synonyms> (18)
CC-5013

>  <Target> (18)
Apoptosis related,Caspase,E3 Ligase ,E3 ligase Ligand,TNF-alpha,VEGFR

>  <Form> (18)
free base

>  <CAS> (18)
191732-72-6

>  <URL> (18)
https://www.selleckchem.com/products/lenalidomide-s1029.html

$$$$
untitled.cdx
csChFnd80/04182514562D

 26 28  0  0  0  0  0  0  0  0999 V2000
   10.0589    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0589    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2714    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4838    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4838    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2714    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8507    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6425    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4342    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2260    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0178    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8714    5.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5020    5.8737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    4.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    3.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9082    6.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    4.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    1.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    2.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6920    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9002    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1085    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1085    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3167    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5249    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 11  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
  4 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (19)
19

>  <Formula> (19)
C21H23N3O2

>  <MolWeight> (19)
349.42622

>  <Cat> (19)
S1030

>  <Name> (19)
Panobinostat (LBH589)

>  <Synonyms> (19)
NVP-LBH589

>  <Target> (19)
Apoptosis related,Autophagy,HDAC,HIV Protease

>  <Form> (19)
Free Base

>  <CAS> (19)
404950-80-7

>  <URL> (19)
http://selleckchem.com/products/LBH-589.html

$$$$
Motesanib Diphosphate(AMG-706).cdx
csChFnd80/04182514562D

 38 39  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.1771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.0698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   11.4649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   12.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   13.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   14.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   13.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   12.1649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   11.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   10.0722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   12.1649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578   11.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578   10.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    9.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826   10.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826   11.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702   12.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0141    9.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8370   10.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0141   11.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3921    9.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0276    8.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2946    7.1311    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.8960    7.1311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2946    8.5297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6932    7.1311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2946    5.7325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0947    7.1311    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961    7.1311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0947    8.5297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4933    7.1311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0947    5.7325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 22  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
M  END
>  <Mol_ID> (20)
20

>  <Formula> (20)
C22H29N5O9P2

>  <MolWeight> (20)
569.441282

>  <Cat> (20)
S1032

>  <Name> (20)
Motesanib Diphosphate (AMG-706)

>  <Synonyms> (20)
N/A

>  <Target> (20)
c-Kit,PDGFR,VEGFR

>  <Form> (20)
Diphosphate

>  <CAS> (20)
857876-30-3

>  <URL> (20)
http://selleckchem.com/products/Motesanib-Diphosphate.html

$$$$
untitled.cdx
csChFnd80/04182514562D

 39 43  0  0  0  0  0  0  0  0999 V2000
   10.8610    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8610    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0735    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2859    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2859    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0735    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4941    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4941    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7023    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7023    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9148    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1272    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1272    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9148    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3354    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5479    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7603    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7603    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5479    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3354    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6528    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4446    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2363    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2363    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0239    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0239    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0239    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6239    6.2927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4239    6.2927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6032    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3243    2.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    0.4166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569    0.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
  1 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 26 30  1  0  0  0  0
 28 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 34  1  0  0  0  0
 36 39  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
M  END
>  <Mol_ID> (21)
21

>  <Formula> (21)
C28H22F3N7O

>  <MolWeight> (21)
529.5157896

>  <Cat> (21)
S1033

>  <Name> (21)
Nilotinib (AMN-107)

>  <Synonyms> (21)
AMN-107

>  <Target> (21)
AMPK,Autophagy,Bcr-Abl

>  <Form> (21)
free base

>  <CAS> (21)
641571-10-0

>  <URL> (21)
http://selleckchem.com/products/Nilotinib.html

$$$$
untitled.cdx
csChFnd80/04182514562D

 32 34  0  0  0  0  0  0  0  0999 V2000
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    1.2082    2.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7322    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8909    2.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (22)
22

>  <Formula> (22)
C21H24ClN7O2S

>  <MolWeight> (22)
473.97896

>  <Cat> (22)
S1035

>  <Name> (22)
Pazopanib HCl (GW786034 HCl)

>  <Synonyms> (22)
GW786034 HCl

>  <Target> (22)
Autophagy,c-Kit,CSF-1R,FGFR,PDGFR,VEGFR

>  <Form> (22)
Hydrochloride

>  <CAS> (22)
635702-64-6

>  <URL> (22)
http://selleckchem.com/products/Pazopanib-Hydrochloride.html

$$$$
untitled.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (23)
23

>  <Formula> (23)
C16H14F3IN2O4

>  <MolWeight> (23)
482.1930396

>  <Cat> (23)
S1036

>  <Name> (23)
Mirdametinib (PD0325901)

>  <Synonyms> (23)
N/A

>  <Target> (23)
MEK

>  <Form> (23)
free base

>  <CAS> (23)
391210-10-9

>  <URL> (23)
http://selleckchem.com/products/PD-0325901.html

$$$$
Dimesna.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (24)
24

>  <Formula> (24)
C4H8Na2O6S4

>  <MolWeight> (24)
326.34226

>  <Cat> (24)
S1201

>  <Name> (24)
Dimesna

>  <Synonyms> (24)
BNP-7787

>  <Target> (24)
Others

>  <Form> (24)
Disodium salt

>  <CAS> (24)
16208-51-8

>  <URL> (24)
http://selleckchem.com/products/Dimesna.html

$$$$
AR-42.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (25)
25

>  <Formula> (25)
C18H20N2O3

>  <MolWeight> (25)
312.363

>  <Cat> (25)
S2244

>  <Name> (25)
AR-42

>  <Synonyms> (25)
HDAC-42

>  <Target> (25)
HDAC

>  <Form> (25)
free base

>  <CAS> (25)
935881-37-1

>  <URL> (25)
http://selleckchem.com/products/AR-42-HDAC-42.html

$$$$
1.cdx
csChFnd80/04182514562D

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 26  7  1  0  0  0  0
M  END
>  <Mol_ID> (26)
26

>  <Formula> (26)
C19H16N4O3

>  <MolWeight> (26)
348.35534

>  <Cat> (26)
S1038

>  <Name> (26)
PI-103

>  <Synonyms> (26)
N/A

>  <Target> (26)
Apoptosis related,Autophagy,DNA-PK,mTOR,PI3K

>  <Form> (26)
free base

>  <CAS> (26)
371935-74-9

>  <URL> (26)
http://selleckchem.com/products/PI-103.html

$$$$
RAPAMYCIN.cdx
csChFnd80/04182514562D

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 17 24  1  0  0  0  0
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 31 25  1  0  0  0  0
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 41 35  1  0  0  0  0
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M  END
>  <Mol_ID> (27)
27

>  <Formula> (27)
C51H79NO13

>  <MolWeight> (27)
914.17186

>  <Cat> (27)
S1039

>  <Name> (27)
Rapamycin (AY-22989)

>  <Synonyms> (27)
Rapamune, Sirolimus, NSC-2260804,AY-22989

>  <Target> (27)
Antineoplastic and Immunosuppressive Antibiotics,Autophagy,mTOR

>  <Form> (27)
free base

>  <CAS> (27)
53123-88-9

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

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (28)
28

>  <Formula> (28)
C28H24ClF3N4O6S

>  <MolWeight> (28)
637.0265696

>  <Cat> (28)
S1040

>  <Name> (28)
Sorafenib (BAY 43-9006) tosylate

>  <Synonyms> (28)
BAY 43-9006 tosylate,NSC-724772 tosylate

>  <Target> (28)
Apoptosis related,Autophagy,c-Kit,Ferroptosis,FGFR,FLT3,PDGFR,Raf,VEGFR

>  <Form> (28)
Tosylate

>  <CAS> (28)
475207-59-1

>  <URL> (28)
http://selleckchem.com/products/Sorafenib-Tosylate.html

$$$$
untitled.cdx
csChFnd80/04182514562D

 19 21  0  0  0  0  0  0  0  0999 V2000
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 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (29)
29

>  <Formula> (29)
C15H13N3S

>  <MolWeight> (29)
267.34882

>  <Cat> (29)
S1041

>  <Name> (29)
STF-62247

>  <Synonyms> (29)
N/A

>  <Target> (29)
Autophagy

>  <Form> (29)
free base

>  <CAS> (29)
315702-99-9

>  <URL> (29)
http://selleckchem.com/products/STF-62247.html

$$$$

csChFnd80/04182514562D

 38 39  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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 17 13  2  0  0  0  0
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 15 24  1  0  0  0  0
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M  END
>  <Mol_ID> (30)
30

>  <Formula> (30)
C26H33FN4O7

>  <MolWeight> (30)
532.5612232

>  <Cat> (30)
S1042

>  <Name> (30)
Sunitinib (SU11248) malate

>  <Synonyms> (30)
N/A

>  <Target> (30)
Apoptosis related,c-Kit,IRE1,Mitophagy,PDGFR,VEGFR

>  <Form> (30)
Malate

>  <CAS> (30)
341031-54-7

>  <URL> (30)
http://selleckchem.com/products/Sunitinib-Malate-(Sutent).html

$$$$
vorinostat.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (31)
31

>  <Formula> (31)
C14H20N2O3

>  <MolWeight> (31)
264.3202

>  <Cat> (31)
S1047

>  <Name> (31)
Vorinostat (SAHA)

>  <Synonyms> (31)
SAHA,MK0683, Suberoylanilide hydroxamic acid, Zolinza

>  <Target> (31)
Autophagy,HDAC,HPV

>  <Form> (31)
free base

>  <CAS> (31)
149647-78-9

>  <URL> (31)
http://selleckchem.com/products/Vorinostat-saha.html

$$$$
untitled.cdx
csChFnd80/04182514562D

 33 37  0  0  0  0  0  0  0  0999 V2000
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  1  7  1  0  0  0  0
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  3  9  1  0  0  0  0
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 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 20  9  1  0  0  0  0
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 21 22  1  0  0  0  0
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M  END
>  <Mol_ID> (32)
32

>  <Formula> (32)
C23H28N8OS

>  <MolWeight> (32)
464.58642

>  <Cat> (32)
S1048

>  <Name> (32)
Tozasertib

>  <Synonyms> (32)
VX-680, MK-0457

>  <Target> (32)
Aurora Kinase,Autophagy,Bcr-Abl,FLT3

>  <Form> (32)
free base

>  <CAS> (32)
639089-54-6

>  <URL> (32)
http://selleckchem.com/products/VX-680(MK-0457).html

$$$$
Y-27632 2HCL.cdx
csChFnd80/04182514562D

 20 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (33)
33

>  <Formula> (33)
C14H23Cl2N3O

>  <MolWeight> (33)
320.25792

>  <Cat> (33)
S1049

>  <Name> (33)
Y-27632 2HCl

>  <Synonyms> (33)
N/A

>  <Target> (33)
Autophagy,ROCK

>  <Form> (33)
Dihydrochloride

>  <CAS> (33)
129830-38-2

>  <URL> (33)
http://selleckchem.com/products/Y-27632.html

$$$$
untitled.cdx
csChFnd80/04182514562D

 27 28  0  0  0  0  0  0  0  0999 V2000
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  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
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  8 10  1  0  0  0  0
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 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 13 15  1  0  0  0  0
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 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
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 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
M  END
>  <Mol_ID> (34)
34

>  <Formula> (34)
C19H20N4O2S2

>  <MolWeight> (34)
400.5177

>  <Cat> (34)
S1052

>  <Name> (34)
Elesclomol (STA-4783)

>  <Synonyms> (34)
N/A

>  <Target> (34)
Apoptosis related,HSP (HSP90)

>  <Form> (34)
free base

>  <CAS> (34)
488832-69-5

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

$$$$
untitled.cdx
csChFnd80/04182514562D

 28 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (35)
35

>  <Formula> (35)
C21H20N4O3

>  <MolWeight> (35)
376.4085

>  <Cat> (35)
S1053

>  <Name> (35)
Entinostat (MS-275)

>  <Synonyms> (35)
SNDX-275

>  <Target> (35)
Apoptosis related,Autophagy,HDAC

>  <Form> (35)
free base

>  <CAS> (35)
209783-80-2

>  <URL> (35)
http://selleckchem.com/products/MS-275.html

$$$$
untitled.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (36)
36

>  <Formula> (36)
C32H29N5O2

>  <MolWeight> (36)
515.60496

>  <Cat> (36)
S1055

>  <Name> (36)
Enzastaurin (LY317615)

>  <Synonyms> (36)
N/A

>  <Target> (36)
PKC

>  <Form> (36)
free base

>  <CAS> (36)
170364-57-5

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

$$$$
1.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (37)
37

>  <Formula> (37)
C21H23N3O4S

>  <MolWeight> (37)
413.49002

>  <Cat> (37)
S1057

>  <Name> (37)
Obatoclax Mesylate (GX15-070)

>  <Synonyms> (37)
N/A

>  <Target> (37)
Autophagy,Bcl-2

>  <Form> (37)
Mesylate

>  <CAS> (37)
803712-79-0

>  <URL> (37)
http://selleckchem.com/products/Obatoclax-Mesylate.html

$$$$
AZD2281.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (38)
38

>  <Formula> (38)
C24H23FN4O3

>  <MolWeight> (38)
434.4628232

>  <Cat> (38)
S1060

>  <Name> (38)
Olaparib (AZD2281)

>  <Synonyms> (38)
Ku-0059436

>  <Target> (38)
Autophagy,Mitophagy,PARP

>  <Form> (38)
free base

>  <CAS> (38)
763113-22-0

>  <URL> (38)
http://selleckchem.com/products/AZD2281(Olaparib).html

$$$$
nutlin-3.cdx
csChFnd80/04182514562D

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   10.1273   10.6194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (39)
39

>  <Formula> (39)
C30H30Cl2N4O4

>  <MolWeight> (39)
581.4896

>  <Cat> (39)
S1061

>  <Name> (39)
Nutlin-3

>  <Synonyms> (39)
N/A

>  <Target> (39)
E3 Ligase ,MDM2/MDMX

>  <Form> (39)
free base

>  <CAS> (39)
890090-75-2

>  <URL> (39)
http://selleckchem.com/products/Nutlin-3.html

$$$$
untitled.cdx
csChFnd80/04182514562D

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  2  3  1  0  0  0  0
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M  END
>  <Mol_ID> (40)
40

>  <Formula> (40)
C28H30N6OS

>  <MolWeight> (40)
498.6424

>  <Cat> (40)
S1064

>  <Name> (40)
Masitinib (AB1010)

>  <Synonyms> (40)
N/A

>  <Target> (40)
c-Kit,PDGFR

>  <Form> (40)
free base

>  <CAS> (40)
790299-79-5

>  <URL> (40)
http://selleckchem.com/products/Masitinib-(AB1010).html

$$$$
untitled.cdx
csChFnd80/04182514562D

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 10 11  2  0  0  0  0
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 17 18  2  0  0  0  0
 18 14  1  0  0  0  0
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 24 19  1  0  0  0  0
 17 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
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 32 35  1  0  0  0  0
M  END
>  <Mol_ID> (41)
41

>  <Formula> (41)
C23H27N7O3S2

>  <MolWeight> (41)
513.63558

>  <Cat> (41)
S1065

>  <Name> (41)
Pictilisib (GDC-0941)

>  <Synonyms> (41)
RG7321

>  <Target> (41)
Apoptosis related,Autophagy,PI3K

>  <Form> (41)
free base

>  <CAS> (41)
957054-30-7

>  <URL> (41)
http://selleckchem.com/products/GDC-0941.html

$$$$
untitled.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (42)
42

>  <Formula> (42)
C22H16N4O3

>  <MolWeight> (42)
384.38744

>  <Cat> (42)
S1067

>  <Name> (42)
SB431542

>  <Synonyms> (42)
N/A

>  <Target> (42)
TGF-beta/Smad

>  <Form> (42)
free base

>  <CAS> (42)
301836-41-9

>  <URL> (42)
http://selleckchem.com/products/SB-431542.html

$$$$
NVP-AUY922 .cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (43)
43

>  <Formula> (43)
C26H31N3O5

>  <MolWeight> (43)
465.54144

>  <Cat> (43)
S1069

>  <Name> (43)
Luminespib (NVP-AUY922)

>  <Synonyms> (43)
AUY-922, VER-52296

>  <Target> (43)
Apoptosis related,Autophagy,HSP (HSP90),IGF-1R

>  <Form> (43)
free base

>  <CAS> (43)
747412-49-3

>  <URL> (43)
http://selleckchem.com/products/NVP-AUY922.html

$$$$
1.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (44)
44

>  <Formula> (44)
C19H21F2N7O2

>  <MolWeight> (44)
417.4125464

>  <Cat> (44)
S1072

>  <Name> (44)
ZSTK474

>  <Synonyms> (44)
N/A

>  <Target> (44)
PI3K

>  <Form> (44)
free base

>  <CAS> (44)
475110-96-4

>  <URL> (44)
http://selleckchem.com/products/ZSTK474.html

$$$$
SB203580.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (45)
45

>  <Formula> (45)
C21H16FN3OS

>  <MolWeight> (45)
377.4346432

>  <Cat> (45)
S1076

>  <Name> (45)
Adezmapimod (SB203580)

>  <Synonyms> (45)
RWJ 64809, PB 203580

>  <Target> (45)
Mitophagy,p38 MAPK

>  <Form> (45)
Free Base

>  <CAS> (45)
152121-47-6

>  <URL> (45)
http://selleckchem.com/products/SB-203580.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (46)
46

>  <Formula> (46)
C25H23Cl2N5O

>  <MolWeight> (46)
480.38902

>  <Cat> (46)
S1078

>  <Name> (46)
MK-2206 2HCl

>  <Synonyms> (46)
N/A

>  <Target> (46)
Akt,Apoptosis related,Autophagy

>  <Form> (46)
Dihydrochloride

>  <CAS> (46)
1032350-13-2

>  <URL> (46)
http://selleckchem.com/products/MK-2206.html

$$$$
untitled.cdx
csChFnd80/04182514562D

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 18 11  1  0  0  0  0
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 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
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 36 39  1  0  0  0  0
M  END
>  <Mol_ID> (47)
47

>  <Formula> (47)
C28H30ClN5O4S

>  <MolWeight> (47)
568.0869

>  <Cat> (47)
S1080

>  <Name> (47)
SU11274

>  <Synonyms> (47)
PKI-SU11274

>  <Target> (47)
Apoptosis related,Autophagy,c-Met

>  <Form> (47)
free base

>  <CAS> (47)
658084-23-2

>  <URL> (47)
http://selleckchem.com/products/SU11274.html

$$$$
untitled.cdx
csChFnd80/04182514562D

 27 29  0  0  0  0  0  0  0  0999 V2000
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  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
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 10 11  2  0  0  0  0
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 13  8  1  0  0  0  0
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 14 15  1  0  0  0  0
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M  END
>  <Mol_ID> (48)
48

>  <Formula> (48)
C19H14Cl2N2O3S

>  <MolWeight> (48)
421.29706

>  <Cat> (48)
S1082

>  <Name> (48)
Vismodegib (GDC-0449)

>  <Synonyms> (48)
GDC-0449

>  <Target> (48)
Hedgehog/Smoothened

>  <Form> (48)
free base

>  <CAS> (48)
879085-55-9

>  <URL> (48)
http://selleckchem.com/products/GDC-0449.html

$$$$
Brivanib.cdx
csChFnd80/04182514562D

 27 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (49)
49

>  <Formula> (49)
C19H19FN4O3

>  <MolWeight> (49)
370.3775632

>  <Cat> (49)
S1084

>  <Name> (49)
Brivanib (BMS-540215)

>  <Synonyms> (49)
N/A

>  <Target> (49)
FGFR,VEGFR

>  <Form> (49)
free base

>  <CAS> (49)
649735-46-6

>  <URL> (49)
http://selleckchem.com/products/Brivanib.html

$$$$
untitled.cdx
csChFnd80/04182514562D

 22 23  0  0  0  0  0  0  0  0999 V2000
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>  <Name> (50)
Belinostat (PXD101)

>  <Synonyms> (50)
PXD101,NSC726630, PX-105684

>  <Target> (50)
Autophagy,HDAC

>  <Form> (50)
free base

>  <CAS> (50)
866323-14-0

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

$$$$
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Iniparib (BSI-201)

>  <Synonyms> (51)
NSC-746045, IND-71677

>  <Target> (51)
PARP

>  <Form> (51)
free base

>  <CAS> (51)
160003-66-7

>  <URL> (51)
http://selleckchem.com/products/BSI-201.html

$$$$
untitled.cdx
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>  <Mol_ID> (52)
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>  <Formula> (52)
C21H23N3O5

>  <MolWeight> (52)
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>  <Cat> (52)
S1090

>  <Name> (52)
Abexinostat (PCI-24781)

>  <Synonyms> (52)
CRA-024781

>  <Target> (52)
HDAC

>  <Form> (52)
free base

>  <CAS> (52)
783355-60-2

>  <URL> (52)
http://selleckchem.com/products/PCI-24781.html

$$$$
untitled.cdx
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>  <Mol_ID> (53)
53

>  <Formula> (53)
C21H17NO3S2

>  <MolWeight> (53)
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>  <Cat> (53)
S1092

>  <Name> (53)
KU-55933 (ATM Kinase Inhibitor)

>  <Synonyms> (53)
N/A

>  <Target> (53)
ATM/ATR,Autophagy,ULK

>  <Form> (53)
free base

>  <CAS> (53)
587871-26-9

>  <URL> (53)
http://selleckchem.com/products/KU-55933.html

$$$$
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>  <Mol_ID> (54)
54

>  <Formula> (54)
C19H16N8O

>  <MolWeight> (54)
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>  <Cat> (54)
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>  <Name> (54)
PF-04217903

>  <Synonyms> (54)
N/A

>  <Target> (54)
c-Met

>  <Form> (54)
free base

>  <CAS> (54)
956905-27-4

>  <URL> (54)
http://selleckchem.com/products/PF-04217903.html

$$$$
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M  END
>  <Mol_ID> (55)
55

>  <Formula> (55)
C22H25N3O3

>  <MolWeight> (55)
379.4522

>  <Cat> (55)
S1095

>  <Name> (55)
Dacinostat (LAQ824)

>  <Synonyms> (55)
NVP-LAQ824

>  <Target> (55)
HDAC,p21

>  <Form> (55)
free base

>  <CAS> (55)
404951-53-7

>  <URL> (55)
http://selleckchem.com/products/LAQ824(NVP-LAQ824).html

$$$$

csChFnd80/04182514562D

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>  <Mol_ID> (56)
56

>  <Formula> (56)
C19H21FN3O5P

>  <MolWeight> (56)
421.3593042

>  <Cat> (56)
S1098

>  <Name> (56)
Rucaparib (AG-014699) phosphate

>  <Synonyms> (56)
PF-01367338

>  <Target> (56)
PARP

>  <Form> (56)
Phosphate

>  <CAS> (56)
459868-92-9

>  <URL> (56)
http://selleckchem.com/products/AG-014699.html

$$$$
1.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (57)
57

>  <Formula> (57)
C25H15ClF2N4O2

>  <MolWeight> (57)
476.8620064

>  <Cat> (57)
S1100

>  <Name> (57)
MLN8054

>  <Synonyms> (57)
N/A

>  <Target> (57)
Aurora Kinase

>  <Form> (57)
free base

>  <CAS> (57)
869363-13-3

>  <URL> (57)
http://selleckchem.com/products/MLN8054.html

$$$$
untitled.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (58)
58

>  <Formula> (58)
C20H17Cl3N4

>  <MolWeight> (58)
419.73478

>  <Cat> (58)
S1101

>  <Name> (58)
Vatalanib (PTK787) 2HCl

>  <Synonyms> (58)
ZK 222584 (cpg-79787) 2HCl

>  <Target> (58)
VEGFR

>  <Form> (58)
Dihydrochloride

>  <CAS> (58)
212141-51-0

>  <URL> (58)
http://selleckchem.com/products/Vatalanib,Dihydrochloride-Salt.html

$$$$
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M  END
>  <Mol_ID> (59)
59

>  <Formula> (59)
C29H31N5O4

>  <MolWeight> (59)
513.58754

>  <Cat> (59)
S1103

>  <Name> (59)
ZM 447439

>  <Synonyms> (59)
N/A

>  <Target> (59)
Aurora Kinase

>  <Form> (59)
free base

>  <CAS> (59)
331771-20-1

>  <URL> (59)
http://selleckchem.com/products/ZM-447439.html

$$$$

csChFnd80/04182514562D

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 10 18  2  0  0  0  0
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M  END
>  <Mol_ID> (60)
60

>  <Formula> (60)
C17H16F3N3O5S

>  <MolWeight> (60)
431.3862496

>  <Cat> (60)
S1097

>  <Name> (60)
BTZ043 Racemate

>  <Synonyms> (60)
N/A

>  <Target> (60)
Bacterial

>  <Form> (60)
free base

>  <CAS> (60)
957217-65-1

>  <URL> (60)
http://selleckchem.com/products/BTZ043.html

$$$$
untitled.cdx
csChFnd80/04182514562D

 23 26  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (61)
61

>  <Formula> (61)
C19H17NO3

>  <MolWeight> (61)
307.34318

>  <Cat> (61)
S1105

>  <Name> (61)
LY294002

>  <Synonyms> (61)
SF 1101, NSC 697286

>  <Target> (61)
Apoptosis related,Autophagy,Casein Kinase,DNA-PK,PI3K

>  <Form> (61)
free base

>  <CAS> (61)
154447-36-6

>  <URL> (61)
http://selleckchem.com/products/LY294002.html

$$$$
OSU 03012.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (62)
62

>  <Formula> (62)
C26H19F3N4O

>  <MolWeight> (62)
460.4504696

>  <Cat> (62)
S1106

>  <Name> (62)
OSU-03012 (AR-12)

>  <Synonyms> (62)
N/A

>  <Target> (62)
PDPK1

>  <Form> (62)
free base

>  <CAS> (62)
742112-33-0

>  <URL> (62)
http://selleckchem.com/products/OSU-03012.html

$$$$
U0126-EtOH.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (63)
63

>  <Formula> (63)
C20H22N6OS2

>  <MolWeight> (63)
426.55828

>  <Cat> (63)
S1102

>  <Name> (63)
U0126-EtOH

>  <Synonyms> (63)
N/A

>  <Target> (63)
Antiviral,Autophagy,MEK,Mitophagy

>  <Form> (63)
Ethanolate

>  <CAS> (63)
1173097-76-1

>  <URL> (63)
http://selleckchem.com/products/U0126.html

$$$$
untitled.cdx
csChFnd80/04182514562D

 35 39  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (64)
64

>  <Formula> (64)
C26H30N6O3

>  <MolWeight> (64)
474.5548

>  <Cat> (64)
S1107

>  <Name> (64)
Danusertib (PHA-739358)

>  <Synonyms> (64)
N/A

>  <Target> (64)
Apoptosis related,Aurora Kinase,Autophagy,Bcr-Abl,c-RET,FGFR,Trk receptor

>  <Form> (64)
free base

>  <CAS> (64)
827318-97-8

>  <URL> (64)
http://selleckchem.com/products/PHA-739358(Danusertib).html

$$$$
untitled.cdx
csChFnd80/04182514562D

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 19  8  2  0  0  0  0
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M  END
>  <Mol_ID> (65)
65

>  <Formula> (65)
C28H39N7O3

>  <MolWeight> (65)
521.65436

>  <Cat> (65)
S1109

>  <Name> (65)
BI 2536

>  <Synonyms> (65)
N/A

>  <Target> (65)
Apoptosis related,Autophagy,Epigenetic Reader Domain,Myc,PLK

>  <Form> (65)
free base

>  <CAS> (65)
755038-02-9

>  <URL> (65)
http://selleckchem.com/products/BI-2536.html

$$$$
LY315920.cdx
csChFnd80/04182514562D

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  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
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  8  9  2  0  0  0  0
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  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
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M  END
>  <Mol_ID> (66)
66

>  <Formula> (66)
C21H20N2O5

>  <MolWeight> (66)
380.3939

>  <Cat> (66)
S1110

>  <Name> (66)
Varespladib (LY315920)

>  <Synonyms> (66)
N/A

>  <Target> (66)
Phospholipase (e.g. PLA)

>  <Form> (66)
free base

>  <CAS> (66)
172732-68-2

>  <URL> (66)
http://selleckchem.com/products/LY315920(Varespladib).html

$$$$
1.cdx
csChFnd80/04182514562D

 46 51  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (67)
67

>  <Formula> (67)
C34H34F2N4O6

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>  <Name> (67)
Foretinib (GSK1363089)

>  <Synonyms> (67)
EXEL-2880, XL-880, GSK089

>  <Target> (67)
c-Kit,c-Met,FLT3,PDGFR,VEGFR

>  <Form> (67)
free base

>  <CAS> (67)
849217-64-7

>  <URL> (67)
http://selleckchem.com/products/XL880(GSK1363089,EXEL-2880).html

$$$$
untitled.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (68)
68

>  <Formula> (68)
C19H13F2N7

>  <MolWeight> (68)
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>  <Cat> (68)
S1114

>  <Name> (68)
JNJ-38877605

>  <Synonyms> (68)
N/A

>  <Target> (68)
c-Met

>  <Form> (68)
free base

>  <CAS> (68)
943540-75-8

>  <URL> (68)
http://selleckchem.com/products/JNJ-38877605.html

$$$$
Everolimus.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (69)
69

>  <Formula> (69)
C53H83NO14

>  <MolWeight> (69)
958.22442

>  <Cat> (69)
S1120

>  <Name> (69)
Everolimus (RAD001)

>  <Synonyms> (69)
RAD001,SDZ-RAD, Afinitor

>  <Target> (69)
Apoptosis related,Autophagy,FKBP,mTOR

>  <Form> (69)
free base

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

>  <URL> (69)
http://selleckchem.com/products/Everolimus(RAD001).html

$$$$
726169-73-9.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (70)
70

>  <Formula> (70)
C23H20N6O

>  <MolWeight> (70)
396.4445

>  <Cat> (70)
S1122

>  <Name> (70)
Mocetinostat (MGCD0103)

>  <Synonyms> (70)
MG0103

>  <Target> (70)
Apoptosis related,Autophagy,HDAC

>  <Form> (70)
free base

>  <CAS> (70)
726169-73-9

>  <URL> (70)
http://selleckchem.com/products/MGCD0103(Mocetinostat).html

$$$$
SRT1720.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (71)
71

>  <Formula> (71)
C25H24ClN7OS

>  <MolWeight> (71)
506.02236

>  <Cat> (71)
S1129

>  <Name> (71)
SRT1720 HCl

>  <Synonyms> (71)
N/A

>  <Target> (71)
Autophagy,Sirtuin

>  <Form> (71)
Hydrochloride

>  <CAS> (71)
1001645-58-4

>  <URL> (71)
http://selleckchem.com/products/SRT1720.html

$$$$
ino-1001.cdx
csChFnd80/04182514562D

 10 10  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (72)
72

>  <Formula> (72)
C7H8N2O

>  <MolWeight> (72)
136.15122

>  <Cat> (72)
S1132

>  <Name> (72)
3-Aminobenzamide

>  <Synonyms> (72)
3-ABA , 3-amino Benzamide, 3-AB

>  <Target> (72)
Apoptosis related,PARP

>  <Form> (72)
free base

>  <CAS> (72)
3544-24-9

>  <URL> (72)
https://www.selleckchem.com/products/3-aminobenzamide.html

$$$$
mln8237.cdx
csChFnd80/04182514562D

 37 41  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (73)
73

>  <Formula> (73)
C27H20ClFN4O4

>  <MolWeight> (73)
518.9235032

>  <Cat> (73)
S1133

>  <Name> (73)
Alisertib (MLN8237)

>  <Synonyms> (73)
N/A

>  <Target> (73)
Apoptosis related,Aurora Kinase,Autophagy

>  <Form> (73)
free base

>  <CAS> (73)
1028486-01-2

>  <URL> (73)
http://selleckchem.com/products/MLN8237.html

$$$$
XL-184 free base.cdx
csChFnd80/04182514562D

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 29 30  2  0  0  0  0
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 32 35  1  0  0  0  0
 24 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 24  1  0  0  0  0
M  END
>  <Mol_ID> (74)
74

>  <Formula> (74)
C28H24FN3O5

>  <MolWeight> (74)
501.5056632

>  <Cat> (74)
S1119

>  <Name> (74)
Cabozantinib (BMS-907351)

>  <Synonyms> (74)
XL184,BMS-907351

>  <Target> (74)
Apoptosis related,Axl,c-Met,VEGFR

>  <Form> (74)
Free Base

>  <CAS> (74)
849217-68-1

>  <URL> (74)
http://selleckchem.com/products/XL184.html

$$$$
AT9283.cdx
csChFnd80/04182514562D

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   12.1561    2.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7234    0.7873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6519    4.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 26  1  0  0  0  0
M  END
>  <Mol_ID> (75)
75

>  <Formula> (75)
C19H23N7O2

>  <MolWeight> (75)
381.43162

>  <Cat> (75)
S1134

>  <Name> (75)
AT9283

>  <Synonyms> (75)
N/A

>  <Target> (75)
Aurora Kinase,Bcr-Abl,JAK

>  <Form> (75)
free base

>  <CAS> (75)
896466-04-9

>  <URL> (75)
http://selleckchem.com/products/AT9283.html

$$$$
untitled.cdx
csChFnd80/04182514562D

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   13.0780   10.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 23 24  2  0  0  0  0
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 27 33  1  1  0  0  0
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 17 18  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (76)
76

>  <Formula> (76)
C31H43N3O8

>  <MolWeight> (76)
585.68842

>  <Cat> (76)
S1141

>  <Name> (76)
Tanespimycin (17-AAG)

>  <Synonyms> (76)
CP127374, NSC-330507, KOS 953

>  <Target> (76)
Apoptosis related,Autophagy,HSP (HSP90),Mitophagy

>  <Form> (76)
free base

>  <CAS> (76)
75747-14-7

>  <URL> (76)
http://selleckchem.com/products/17-AAG(Geldanamycin).html

$$$$

csChFnd80/04182514562D

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (77)
77

>  <Formula> (77)
C22H24FN5O4

>  <MolWeight> (77)
441.4554632

>  <Cat> (77)
S1138

>  <Name> (77)
Brivanib Alaninate (BMS-582664)

>  <Synonyms> (77)
N/A

>  <Target> (77)
FGFR,VEGFR

>  <Form> (77)
Alaninate

>  <CAS> (77)
649735-63-7

>  <URL> (77)
http://selleckchem.com/products/Brivanib-alaninate.html

$$$$
17-DMAG.cdx
csChFnd80/04182514562D

 45 45  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (78)
78

>  <Formula> (78)
C32H49ClN4O8

>  <MolWeight> (78)
653.20646

>  <Cat> (78)
S1142

>  <Name> (78)
Alvespimycin (17-DMAG) HCl

>  <Synonyms> (78)
NSC 707545,BMS 826476 HCl,KOS 1022

>  <Target> (78)
HSP (HSP90)

>  <Form> (78)
Hydrochloride

>  <CAS> (78)
467214-21-7

>  <URL> (78)
http://selleckchem.com/products/17-DMAG,Hydrochloride-Salt.html

$$$$
AG-490.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (79)
79

>  <Formula> (79)
C17H14N2O3

>  <MolWeight> (79)
294.30466

>  <Cat> (79)
S1143

>  <Name> (79)
AG-490 (Tyrphostin B42)

>  <Synonyms> (79)
Zinc02557947

>  <Target> (79)
EGFR,JAK

>  <Form> (79)
free base

>  <CAS> (79)
133550-30-8

>  <URL> (79)
http://selleckchem.com/products/AG-490.html

$$$$
VX770.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (80)
80

>  <Formula> (80)
C24H28N2O3

>  <MolWeight> (80)
392.49072

>  <Cat> (80)
S1144

>  <Name> (80)
Ivacaftor (VX-770)

>  <Synonyms> (80)
VX-770

>  <Target> (80)
CFTR

>  <Form> (80)
free base

>  <CAS> (80)
873054-44-5

>  <URL> (80)
http://selleckchem.com/products/VX-770.html

$$$$
untitled.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (81)
81

>  <Formula> (81)
C17H24N4O2S2

>  <MolWeight> (81)
380.52806

>  <Cat> (81)
S1145

>  <Name> (81)
SNS-032 (BMS-387032)

>  <Synonyms> (81)
N/A

>  <Target> (81)
Apoptosis related,CDK

>  <Form> (81)
free base

>  <CAS> (81)
345627-80-7

>  <URL> (81)
http://selleckchem.com/products/SNS-032.html

$$$$
untitled.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (82)
82

>  <Formula> (82)
C26H30FN7O3

>  <MolWeight> (82)
507.5599032

>  <Cat> (82)
S1147

>  <Name> (82)
Barasertib (AZD1152-HQPA)

>  <Synonyms> (82)
AZD2811, INH-34, Barasertib-HQPA , Defosbarasertib

>  <Target> (82)
Aurora Kinase

>  <Form> (82)
free base

>  <CAS> (82)
722544-51-6

>  <URL> (82)
http://selleckchem.com/products/AZD1152-HQPA.html

$$$$
Docetaxel.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (83)
83

>  <Formula> (83)
C43H53NO14

>  <MolWeight> (83)
807.87922

>  <Cat> (83)
S1148

>  <Name> (83)
Docetaxel (RP56976)

>  <Synonyms> (83)
NSC 628503,RP56976

>  <Target> (83)
Microtubule Associated

>  <Form> (83)
Free Base

>  <CAS> (83)
114977-28-5

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

$$$$
Paclitaxel.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (84)
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>  <Formula> (84)
C47H51NO14

>  <MolWeight> (84)
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>  <Cat> (84)
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>  <Name> (84)
Paclitaxel (NSC 125973)

>  <Synonyms> (84)
PTX, Taxol, Onxal, Abraxane,NSC 125973

>  <Target> (84)
ADC Cytotoxin,Antineoplastic and Immunosuppressive Antibiotics,Autophagy,Microtubule Associated

>  <Form> (84)
free base

>  <CAS> (84)
33069-62-4

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

$$$$
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>  <Mol_ID> (85)
85

>  <Formula> (85)
C17H14ClF2N3O3S

>  <MolWeight> (85)
413.8261664

>  <Cat> (85)
S1152

>  <Name> (85)
PLX-4720

>  <Synonyms> (85)
N/A

>  <Target> (85)
Raf

>  <Form> (85)
free base

>  <CAS> (85)
918505-84-7

>  <URL> (85)
http://selleckchem.com/products/PLX-4720.html

$$$$
untitled.cdx
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>  <Mol_ID> (86)
86

>  <Formula> (86)
C19H26N6O

>  <MolWeight> (86)
354.44934

>  <Cat> (86)
S1153

>  <Name> (86)
Roscovitine (CYC202)

>  <Synonyms> (86)
Seliciclib, R-roscovitine

>  <Target> (86)
CDK

>  <Form> (86)
free base

>  <CAS> (86)
186692-46-6

>  <URL> (86)
http://selleckchem.com/products/Roscovitine.html

$$$$
Capecitabine.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (87)
87

>  <Formula> (87)
C15H22FN3O6

>  <MolWeight> (87)
359.3500832

>  <Cat> (87)
S1156

>  <Name> (87)
Capecitabine?(RO 09-1978)

>  <Synonyms> (87)
RO 09-1978

>  <Target> (87)
Apoptosis related,DNA/RNA Synthesis

>  <Form> (87)
free base

>  <CAS> (87)
154361-50-9

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

$$$$
abt-751.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (88)
88

>  <Formula> (88)
C18H17N3O4S

>  <MolWeight> (88)
371.41028

>  <Cat> (88)
S1165

>  <Name> (88)
ABT-751 (E7010)

>  <Synonyms> (88)
N/A

>  <Target> (88)
Microtubule Associated

>  <Form> (88)
free base

>  <CAS> (88)
141430-65-1

>  <URL> (88)
http://selleckchem.com/products/ABT-751.html

$$$$
CP-724,714.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (89)
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N/A

>  <Target> (89)
EGFR,HER2

>  <Form> (89)
free base

>  <CAS> (89)
537705-08-1

>  <URL> (89)
http://selleckchem.com/products/CP-724714.html

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>  <Mol_ID> (90)
90

>  <Formula> (90)
C21H24N4O2

>  <MolWeight> (90)
364.44086

>  <Cat> (90)
S1169

>  <Name> (90)
TGX-221

>  <Synonyms> (90)
N/A

>  <Target> (90)
PI3K

>  <Form> (90)
free base

>  <CAS> (90)
663619-89-4

>  <URL> (90)
http://selleckchem.com/products/TGX-221.html

$$$$
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>  <Mol_ID> (91)
91

>  <Formula> (91)
C18H20N6OS

>  <MolWeight> (91)
368.456

>  <Cat> (91)
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>  <Name> (91)
CYC116

>  <Synonyms> (91)
N/A

>  <Target> (91)
Aurora Kinase,VEGFR

>  <Form> (91)
free base

>  <CAS> (91)
693228-63-6

>  <URL> (91)
http://selleckchem.com/products/CYC116.html

$$$$
untitled.cdx
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>  <Mol_ID> (92)
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>  <Formula> (92)
C21H20N4

>  <MolWeight> (92)
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>  <Cat> (92)
S1172

>  <Name> (92)
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>  <Synonyms> (92)
N/A

>  <Target> (92)
E3 Ligase ,p53

>  <Form> (92)
free base

>  <CAS> (92)
881202-45-5

>  <URL> (92)
http://selleckchem.com/products/JNJ-26854165.html

$$$$
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csChFnd80/04182514562D

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>  <Mol_ID> (93)
93

>  <Formula> (93)
C14H15ClN6O

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>  <Cat> (93)
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>  <Name> (93)
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>  <Synonyms> (93)
CNF2024

>  <Target> (93)
HSP (HSP90)

>  <Form> (93)
free base

>  <CAS> (93)
848695-25-0

>  <URL> (93)
http://selleckchem.com/products/BIIB021.html

$$$$
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M  END
>  <Mol_ID> (94)
94

>  <Formula> (94)
C19H20N4O2

>  <MolWeight> (94)
336.3877

>  <Cat> (94)
S1176

>  <Name> (94)
Plinabulin (NPI-2358)

>  <Synonyms> (94)
N/A

>  <Target> (94)
Microtubule Associated,VDA

>  <Form> (94)
free base

>  <CAS> (94)
714272-27-2

>  <URL> (94)
http://selleckchem.com/products/NPI-2358.html

$$$$
BAY 73-4506.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (95)
95

>  <Formula> (95)
C21H15ClF4N4O3

>  <MolWeight> (95)
482.8154128

>  <Cat> (95)
S1178

>  <Name> (95)
Regorafenib (BAY 73-4506)

>  <Synonyms> (95)
Fluoro-Sorafenib, Resihance, Stivarga,BAY 73-4506

>  <Target> (95)
Autophagy,c-Kit,c-RET,PDGFR,Raf,VEGFR

>  <Form> (95)
free base

>  <CAS> (95)
755037-03-7

>  <URL> (95)
http://selleckchem.com/products/BAY-73-4506.html

$$$$
XAV-939.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (96)
96

>  <Formula> (96)
C14H11F3N2OS

>  <MolWeight> (96)
312.3101496

>  <Cat> (96)
S1180

>  <Name> (96)
XAV-939

>  <Synonyms> (96)
NVP-XAV939

>  <Target> (96)
PARP,Wnt/beta-catenin

>  <Form> (96)
free base

>  <CAS> (96)
284028-89-3

>  <URL> (96)
http://selleckchem.com/products/XAV-939.html

$$$$
ENMD-2076.cdx
csChFnd80/04182514562D

 28 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (97)
97

>  <Formula> (97)
C21H25N7

>  <MolWeight> (97)
375.4701

>  <Cat> (97)
S1181

>  <Name> (97)
ENMD-2076

>  <Synonyms> (97)
N/A

>  <Target> (97)
Apoptosis related,Aurora Kinase,CSF-1R,FGFR,FLT3,PDGFR,Src,VEGFR

>  <Form> (97)
Tartaric Acid

>  <CAS> (97)
934353-76-1

>  <URL> (97)
http://selleckchem.com/products/enmd-2076.html

$$$$
Danoprevir (RG7227,ITMN-191,RO5190591).cdx
csChFnd80/04182514562D

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    6.4777    9.5943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2978   10.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6853   10.5771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3853    9.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7547    9.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9010   11.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6221   11.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8873    8.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1663    9.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3126   10.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1800   11.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3258   13.0050    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7303   11.9975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2509    4.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4642    4.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6655    8.3039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7734    4.5412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  8  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 16  1  0  0  0  0
 10 19  1  1  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
  3 27  1  0  0  0  0
 27 28  2  0  0  0  0
 26 29  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  2  0  0  0  0
  1 34  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 36  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 39  1  0  0  0  0
 44 45  1  0  0  0  0
 35 46  2  0  0  0  0
 32 47  1  0  0  0  0
 32 48  1  0  0  0  0
 32 49  1  0  0  0  0
  9 50  2  0  0  0  0
  6 51  2  0  0  0  0
M  END
>  <Mol_ID> (98)
98

>  <Formula> (98)
C35H46FN5O9S

>  <MolWeight> (98)
731.8312432

>  <Cat> (98)
S1183

>  <Name> (98)
Danoprevir (ITMN-191)

>  <Synonyms> (98)
RG7227

>  <Target> (98)
COVID-19,HCV Protease

>  <Form> (98)
free base

>  <CAS> (98)
850876-88-9

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

$$$$
Ritonavir.cdx
csChFnd80/04182514562D

 50 53  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.6289    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4265   11.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0247    8.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3136    8.6088    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6123    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9818    2.5093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    3.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8426    6.6917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7847   10.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7094    8.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8162    7.4441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8915    9.6766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1052    7.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6341    6.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2120    7.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1570    5.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4704    5.2451    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.3372    6.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5595    7.5086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 28  1  0  0  0  0
 24 33  1  6  0  0  0
 22 34  2  0  0  0  0
 24 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 33 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 43  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
M  END
>  <Mol_ID> (99)
99

>  <Formula> (99)
C37H48N6O5S2

>  <MolWeight> (99)
720.94422

>  <Cat> (99)
S1185

>  <Name> (99)
Ritonavir (ABT-538)

>  <Synonyms> (99)
ABT-538,A 84538, RTV, Norvir, Norvir Softgel

>  <Target> (99)
Apoptosis related,COVID-19,HIV Protease,P450 (e.g. CYP17)

>  <Form> (99)
free base

>  <CAS> (99)
155213-67-5

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

$$$$
Anastrozole.cdx
csChFnd80/04182514562D

 22 23  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8371    6.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22  8  1  0  0  0  0
 12 13  3  0  0  0  0
 17 18  3  0  0  0  0
M  END
>  <Mol_ID> (100)
100

>  <Formula> (100)
C17H19N5

>  <MolWeight> (100)
293.36626

>  <Cat> (100)
S1188

>  <Name> (100)
Anastrozole (ZD-1033)

>  <Synonyms> (100)
Arimidex,ZD-1033

>  <Target> (100)
Aromatase

>  <Form> (100)
free base

>  <CAS> (100)
120511-73-1

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

$$$$
Aprepitant.cdx
csChFnd80/04182514562D

 37 40  0  0  0  0  0  0  0  0999 V2000
   12.1909    5.9819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    4.9415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    6.1124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    5.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.4249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    2.4249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.5124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  5  7  1  0  0  0  0
M  END
>  <Mol_ID> (101)
101

>  <Formula> (101)
C23H21F7N4O3

>  <MolWeight> (101)
534.4266624

>  <Cat> (101)
S1189

>  <Name> (101)
Aprepitant (MK-0869)

>  <Synonyms> (101)
MK-0869, L-754030, Emend

>  <Target> (101)
CSF-1R,HIV,Interleukins,Neurokinin Receptor,TNF-alpha

>  <Form> (101)
free base

>  <CAS> (101)
170729-80-3

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

$$$$
bicalutamide.cdx
csChFnd80/04182514562D

 29 30  0  0  0  0  0  0  0  0999 V2000
    7.0000    8.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4876    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5000   10.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (102)
102

>  <Formula> (102)
C18H14F4N2O4S

>  <MolWeight> (102)
430.3733728

>  <Cat> (102)
S1190

>  <Name> (102)
Bicalutamide (ICI-176334)

>  <Synonyms> (102)
ICI-176334

>  <Target> (102)
Androgen Receptor,Autophagy

>  <Form> (102)
free base

>  <CAS> (102)
90357-06-5

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

$$$$
Fulvestrant.cdx
csChFnd80/04182514562D

 44 47  0  0  0  0  0  0  0  0999 V2000
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    4.8497   18.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373   17.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   15.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0387   21.3641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    5.6000    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
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    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 30 31  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
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 35 40  1  0  0  0  0
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 30 32  1  0  0  0  0
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 17 42  1  6  0  0  0
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M  END
>  <Mol_ID> (103)
103

>  <Formula> (103)
C32H47F5O3S

>  <MolWeight> (103)
606.770796

>  <Cat> (103)
S1191

>  <Name> (103)
Fulvestrant (ICI-182780)

>  <Synonyms> (103)
ICI-182780, ZD 9238, ZM 182780

>  <Target> (103)
Apoptosis related,Autophagy,Estrogen/progestogen Receptor

>  <Form> (103)
free base

>  <CAS> (103)
129453-61-8

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

$$$$
Raltitrexed.cdx
csChFnd80/04182514562D

 32 34  0  0  0  0  0  0  0  0999 V2000
    4.9695    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8232    2.2152    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5442    2.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    2.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2485    0.2535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6965    5.9534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3965    4.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 19  1  0  0  0  0
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 16 18  1  0  0  0  0
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 10 11  1  0  0  0  0
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M  END
>  <Mol_ID> (104)
104

>  <Formula> (104)
C21H22N4O6S

>  <MolWeight> (104)
458.48758

>  <Cat> (104)
S1192

>  <Name> (104)
Raltitrexed

>  <Synonyms> (104)
ZD-1694, ICI-D1694, D1694

>  <Target> (104)
DNA/RNA Synthesis,Thymidylate Synthase

>  <Form> (104)
free base

>  <CAS> (104)
112887-68-0

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

$$$$
S119401 CUDC-101.cdx
csChFnd80/04182514562D

 32 34  0  0  0  0  0  0  0  0999 V2000
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   19.3611    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1487    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9362    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5693    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7818    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8782    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8782    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  3  0  0  0  0
  9 20  1  0  0  0  0
 20 21  1  0  0  0  0
  8 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <Mol_ID> (105)
105

>  <Formula> (105)
C24H26N4O4

>  <MolWeight> (105)
434.48764

>  <Cat> (105)
S1194

>  <Name> (105)
CUDC-101

>  <Synonyms> (105)
N/A

>  <Target> (105)
EGFR,HDAC,HER2

>  <Form> (105)
free base

>  <CAS> (105)
1012054-59-9

>  <URL> (105)
http://selleckchem.com/products/CUDC-101.html

$$$$
Exemestane.cdx
csChFnd80/04182514562D

 25 28  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6061    3.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0387    7.3641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  1  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
  3 18  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  1  0  0  0
  1 20  2  0  0  0  0
 12 21  2  0  0  0  0
  6 22  2  0  0  0  0
 17 23  1  6  0  0  0
  8 24  1  1  0  0  0
  9 25  1  6  0  0  0
M  END
>  <Mol_ID> (106)
106

>  <Formula> (106)
C20H24O2

>  <MolWeight> (106)
296.40336

>  <Cat> (106)
S1196

>  <Name> (106)
Exemestane (FCE 24304)

>  <Synonyms> (106)
Aromasin,FCE24304, PNU155971,EXE

>  <Target> (106)
Aromatase

>  <Form> (106)
free base

>  <CAS> (106)
107868-30-4

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

$$$$
Cladribine.cdx
csChFnd80/04182514562D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.6157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.6157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7117    0.1463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1041    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6735    1.2790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.7109    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0382    1.5690    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0281    0.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2755    1.2147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0565    2.5974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6737    2.8164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0430    3.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3906    3.2229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5186    0.5813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  4  1  0  0  0  0
  2 10  1  0  0  0  0
  6 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
 15 17  1  6  0  0  0
 17 18  1  0  0  0  0
 14 19  1  1  0  0  0
 12  9  1  6  0  0  0
M  END
>  <Mol_ID> (107)
107

>  <Formula> (107)
C10H12ClN5O3

>  <MolWeight> (107)
285.68698

>  <Cat> (107)
S1199

>  <Name> (107)
Cladribine (RWJ 26251)

>  <Synonyms> (107)
Leustatin,2-CdA,2-Chloro-2¡ä-deoxyadenosine,CldAdo,Jk 6251,NSC 105014,RWJ 26251

>  <Target> (107)
Adenosine Deaminase,DNA/RNA Synthesis

>  <Form> (107)
free base

>  <CAS> (107)
4291-63-8

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

$$$$
decitabine (2¡ä-deoxy-5-azacytidine).cdx
csChFnd80/04182514562D

 16 17  0  0  0  0  0  0  0  0999 V2000
    4.2124    3.2474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8601    3.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    2.4356    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9786    1.3476    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2856    1.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    2.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6175    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2966    4.1254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6036    3.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6916    4.5047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4726    5.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1656    6.3892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0776    5.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7751    6.0081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5568    6.7655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  3  6  1  1  0  0  0
  6  7  1  0  0  0  0
  4  8  1  6  0  0  0
  1  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
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 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 14 15  2  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (108)
108

>  <Formula> (108)
C8H12N4O4

>  <MolWeight> (108)
228.20528

>  <Cat> (108)
S1200

>  <Name> (108)
Decitabine (NSC 127716)

>  <Synonyms> (108)
Deoxycytidine, Dacogen, 5-aza-2'-deoxycytidine, 5-AZA-dC, 5-aza-CdR,NSC 127716

>  <Target> (108)
Apoptosis related,DNA Methyltransferase,Nucleoside Analog/Antimetabolite

>  <Form> (108)
free base

>  <CAS> (108)
2353-33-5

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

$$$$
Dutasteride.cdx
csChFnd80/04182514562D

 41 45  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    3.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    5.3326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    6.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3977    6.9495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9000    9.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3326   10.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0264   11.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5938   10.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2292    9.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5915    8.4212    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8668   11.1258    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.6973   10.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0496   11.2981    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3349   12.2880    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.0596    9.5835    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 24 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 17 19  1  1  0  0  0
 12 36  1  1  0  0  0
  9 37  1  1  0  0  0
  5 38  1  1  0  0  0
  4 39  1  6  0  0  0
 10 40  1  6  0  0  0
 11 41  1  6  0  0  0
M  END
>  <Mol_ID> (109)
109

>  <Formula> (109)
C27H30F6N2O2

>  <MolWeight> (109)
528.5297192

>  <Cat> (109)
S1202

>  <Name> (109)
Dutasteride

>  <Synonyms> (109)
GI198745, GG-745

>  <Target> (109)
5-alpha Reductase

>  <Form> (109)
free base

>  <CAS> (109)
164656-23-9

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

$$$$
AV-951.cdx
csChFnd80/04182514562D

 32 35  0  0  0  0  0  0  0  0999 V2000
    8.3854    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0854    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4854    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1854    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4854    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0854    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    2.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    3.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1830    4.8371    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.5806    2.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2781    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5806    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6733    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   18.3288    4.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9927    4.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8927    6.0496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8927    3.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0927    3.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1927    2.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    3.6247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    1.2040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 13  1  0  0  0  0
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 18 14  2  0  0  0  0
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  8 20  2  0  0  0  0
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 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24  8  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 24  1  0  0  0  0
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 29 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (110)
110

>  <Formula> (110)
C22H19ClN4O5

>  <MolWeight> (110)
454.86306

>  <Cat> (110)
S1207

>  <Name> (110)
Tivozanib (AV-951)

>  <Synonyms> (110)
KRN-951

>  <Target> (110)
c-Kit,PDGFR,VEGFR

>  <Form> (110)
free base

>  <CAS> (110)
475108-18-0

>  <URL> (110)
http://selleckchem.com/products/AV-951.html

$$$$
Adriamycin (Doxorubicin Hydrochloride).cdx
csChFnd80/04182514562D

 41 44  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    3.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9077   10.7421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6953   10.0421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9077   12.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284   10.7397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    7.9445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    3.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    4.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    3.7518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.3567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.0494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 15 16  2  0  0  0  0
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 17 18  2  0  0  0  0
 18  9  1  0  0  0  0
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 24 25  1  1  0  0  0
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 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
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 30 33  1  1  0  0  0
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 28 35  1  1  0  0  0
 22 36  1  0  0  0  0
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 36 39  2  0  0  0  0
 22 40  1  1  0  0  0
M  END
>  <Mol_ID> (111)
111

>  <Formula> (111)
C27H30ClNO11

>  <MolWeight> (111)
579.9802

>  <Cat> (111)
S1208

>  <Name> (111)
Doxorubicin (Adriamycin) HCl

>  <Synonyms> (111)
NSC 123127, DOX, Doxorubicin hydrochloride, Hydroxydaunorubicin HCl,Adriamycin HCl

>  <Target> (111)
ADC Cytotoxin,AMPK,Antibiotics,Antineoplastic and Immunosuppressive Antibiotics,Apoptosis related,HIV,Mitophagy,Topoisomerase

>  <Form> (111)
Hydrochloride

>  <CAS> (111)
25316-40-9

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

$$$$
Adrucil (Fluorouracil).cdx
csChFnd80/04182514562D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    1.3976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  4  7  1  0  0  0  0
  3  8  2  0  0  0  0
  1  9  2  0  0  0  0
M  END
>  <Mol_ID> (112)
112

>  <Formula> (112)
C4H3FN2O2

>  <MolWeight> (112)
130.0772232

>  <Cat> (112)
S1209

>  <Name> (112)
Fluorouracil (5-Fluorouracil, 5-FU)

>  <Synonyms> (112)
NSC 19893,5-Fluorouracil, 5-FU

>  <Target> (112)
Apoptosis related,DNA/RNA Synthesis,HIV,Nucleoside Analog/Antimetabolite,Thymidylate Synthase

>  <Form> (112)
free base

>  <CAS> (112)
51-21-8

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

$$$$
Abitrexate (Methotrexate).cdx
csChFnd80/04182514562D

 33 35  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    2.8098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 20 15  1  0  0  0  0
 14 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 28  2  0  0  0  0
 24 29  1  6  0  0  0
 27 30  2  0  0  0  0
 27 31  1  0  0  0  0
 29 32  2  0  0  0  0
 29 33  1  0  0  0  0
M  END
>  <Mol_ID> (113)
113

>  <Formula> (113)
C20H22N8O5

>  <MolWeight> (113)
454.43928

>  <Cat> (113)
S1210

>  <Name> (113)
Methotrexate (CL-14377)

>  <Synonyms> (113)
NCI-C04671, Amethopterin, CL14377, WR19039, abitrexate

>  <Target> (113)
ADC Cytotoxin,DHFR

>  <Form> (113)
free base

>  <CAS> (113)
59-05-2

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

$$$$
Bendamustine Hydrochloride.cdx
csChFnd80/04182514562D

 24 24  0  0  0  0  0  0  0  0999 V2000
    4.8497    5.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    5.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6192    3.7659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4449    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6192    6.0390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.8449    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5449    6.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9449    6.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6449    7.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0449    7.3273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9449    8.5397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0518    7.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6006    0.9058    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
  9 23  1  0  0  0  0
M  END
>  <Mol_ID> (114)
114

>  <Formula> (114)
C16H22Cl3N3O2

>  <MolWeight> (114)
394.72378

>  <Cat> (114)
S1212

>  <Name> (114)
Bendamustine (SDX105) HCl

>  <Synonyms> (114)
Cytostasane HCl

>  <Target> (114)
DNA/RNA Synthesis

>  <Form> (114)
Hydrochloride

>  <CAS> (114)
3543-75-7

>  <URL> (114)
http://selleckchem.com/products/Bendamustine-Hydrochloride.html

$$$$
Arranon (Nelarabine).cdx
csChFnd80/04182514562D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.4598    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6723    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8847    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8847    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6723    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4598    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9251    4.4368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3557    5.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9634    5.5694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6723    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2474    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2945    4.1457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8640    2.8667    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2563    3.0131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5474    4.3825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3349    5.0825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8263    4.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1640    1.6543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1931    1.9727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8996    6.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 13  7  1  6  0  0  0
 16 18  1  6  0  0  0
 14 19  1  6  0  0  0
 15 20  1  1  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (115)
115

>  <Formula> (115)
C11H15N5O5

>  <MolWeight> (115)
297.2673

>  <Cat> (115)
S1213

>  <Name> (115)
Nelarabine

>  <Synonyms> (115)
506U78,Arranon

>  <Target> (115)
DNA/RNA Synthesis

>  <Form> (115)
free base

>  <CAS> (115)
121032-29-9

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

$$$$
Clofarabine.cdx
csChFnd80/04182514562D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.7516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.6516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    4.9190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    6.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    7.1842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.8467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6540    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    3.5921    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5728    2.4595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3957    1.3269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7272    1.7595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7272    3.1595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1777    2.4595    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8559    0.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1304    1.5069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
  2 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
 12  7  1  6  0  0  0
 13 17  1  6  0  0  0
 15 18  1  6  0  0  0
 14 19  1  1  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (116)
116

>  <Formula> (116)
C10H11ClFN5O3

>  <MolWeight> (116)
303.6774432

>  <Cat> (116)
S1218

>  <Name> (116)
Clofarabine

>  <Synonyms> (116)
Clolar

>  <Target> (116)
Apoptosis related,Autophagy,DNA/RNA Synthesis,RNR

>  <Form> (116)
free base

>  <CAS> (116)
123318-82-1

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

$$$$
OSI-930.cdx
csChFnd80/04182514562D

 31 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9782    7.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5455    8.4422    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1455    8.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7129    7.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3050    6.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3418    7.6132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5951    5.3150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6687    7.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9597    5.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2912    5.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3316    6.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0405    7.6862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7091    8.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6585    5.8857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6953    6.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0221    6.3881    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.4052    8.1839    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7321    7.7527    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (117)
117

>  <Formula> (117)
C22H16F3N3O2S

>  <MolWeight> (117)
443.4415496

>  <Cat> (117)
S1220

>  <Name> (117)
OSI-930

>  <Synonyms> (117)
N/A

>  <Target> (117)
c-Kit,CSF-1R,VEGFR

>  <Form> (117)
free base

>  <CAS> (117)
728033-96-3

>  <URL> (117)
http://selleckchem.com/products/OSI-930.html

$$$$
Dexrazoxane Hydrochloride.cdx
csChFnd80/04182514562D

 20 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    5.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2469    1.0271    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  2  8  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 10 17  1  6  0  0  0
 15 18  2  0  0  0  0
 13 19  2  0  0  0  0
M  END
>  <Mol_ID> (118)
118

>  <Formula> (118)
C11H17ClN4O4

>  <MolWeight> (118)
304.73008

>  <Cat> (118)
S1222

>  <Name> (118)
Dexrazoxane HCl (ICRF-187)

>  <Synonyms> (118)
ADR-529,Totect, ICRF-187, Zinecard, Cardioxane

>  <Target> (118)
Topoisomerase

>  <Form> (118)
Hydrochloride

>  <CAS> (118)
149003-01-0

>  <URL> (118)
http://selleckchem.com/products/Dexrazoxane-Hydrochloride.html

$$$$
Ellence (Epirubicin Hydrochloride).cdx
csChFnd80/04182514562D

 41 44  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.9061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    8.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.9061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.3158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.9061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.3158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.4110    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6995    5.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.5110    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9077    3.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    4.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    3.7134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.3183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.0110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.9061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8393    8.2685    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8293    7.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1816    7.6409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5439    8.9932    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5540    9.9831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2017    9.6208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8494    9.2584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9151   11.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8915    9.3543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1681    6.6544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7144    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  2  0  0  0  0
  7 14  2  0  0  0  0
  8 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  9  1  0  0  0  0
 18 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 17  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  2  0  0  0  0
 22 29  1  1  0  0  0
 24 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 31  1  0  0  0  0
 31 37  1  1  0  0  0
 35 38  1  1  0  0  0
 34 39  1  6  0  0  0
 33 40  1  1  0  0  0
M  END
>  <Mol_ID> (119)
119

>  <Formula> (119)
C27H30ClNO11

>  <MolWeight> (119)
579.9802

>  <Cat> (119)
S1223

>  <Name> (119)
Epirubicin (IMI 28) HCl

>  <Synonyms> (119)
Ellence, Pharmorubicin, Epirubicin Ebewe,IMI 28, NSC?256942, 4'-epidoxorubicin,Epirubicin hydrochloride

>  <Target> (119)
Apoptosis related,Topoisomerase

>  <Form> (119)
Hydrochloride

>  <CAS> (119)
56390-09-1

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

$$$$
Etoposide.cdx
csChFnd80/04182514562D

 47 53  0  0  0  0  0  0  0  0999 V2000
    6.0538    7.6879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538    6.2878    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2662    5.5879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.4786    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    8.3879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6911    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2350    5.8552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0579    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2350    8.1205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8994    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2912    9.4473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9079    9.0753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    9.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   10.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   11.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   12.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   11.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   10.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   12.5806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   13.9781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   12.5806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951   11.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9079    4.9004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.4207    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2708    0.7428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13  9  1  0  0  0  0
  1 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 16  2  1  0  0  0  0
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  1 18  1  1  0  0  0
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 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
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 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 21 28  1  0  0  0  0
 28 29  1  0  0  0  0
  2 30  1  6  0  0  0
  3 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 32  1  0  0  0  0
 32 38  1  6  0  0  0
 37 39  1  6  0  0  0
 36 40  1  1  0  0  0
 34 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 35  1  0  0  0  0
 34 45  1  6  0  0  0
 35 46  1  1  0  0  0
 43 47  1  6  0  0  0
M  END
>  <Mol_ID> (120)
120

>  <Formula> (120)
C29H32O13

>  <MolWeight> (120)
588.55658

>  <Cat> (120)
S1225

>  <Name> (120)
Etoposide?(VP-16)

>  <Synonyms> (120)
VP-16213,Vepesid,VP-16

>  <Target> (120)
Antineoplastic and Immunosuppressive Antibiotics,Apoptosis related,Autophagy,Mitophagy,Topoisomerase

>  <Form> (120)
free base

>  <CAS> (120)
33419-42-0

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

$$$$
KU-0063794.cdx
csChFnd80/04182514562D

 34 38  0  0  0  0  0  0  0  0999 V2000
    4.8413    6.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8 25  1  0  0  0  0
 25 26  2  0  0  0  0
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M  END
>  <Mol_ID> (121)
121

>  <Formula> (121)
C25H31N5O4

>  <MolWeight> (121)
465.54474

>  <Cat> (121)
S1226

>  <Name> (121)
KU-0063794

>  <Synonyms> (121)
N/A

>  <Target> (121)
mTOR

>  <Form> (121)
free base

>  <CAS> (121)
938440-64-3

>  <URL> (121)
http://selleckchem.com/products/KU-0063794.html

$$$$
Evista (Raloxifene Hydrochloride).cdx
csChFnd80/04182514562D

 35 38  0  0  0  0  0  0  0  0999 V2000
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    6.6013    3.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9489    3.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9876    3.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3352    3.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3218    3.0089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9594    1.6566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9494    0.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3017    1.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6640    2.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6741    3.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2403    1.8264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9851    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  8 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 11 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 11  1  0  0  0  0
 21 24  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
 12 34  2  0  0  0  0
M  END
>  <Mol_ID> (122)
122

>  <Formula> (122)
C28H28ClNO4S

>  <MolWeight> (122)
510.04422

>  <Cat> (122)
S1227

>  <Name> (122)
Raloxifene HCl

>  <Synonyms> (122)
LY156758 (Keoxifene) HCl

>  <Target> (122)
Estrogen/progestogen Receptor

>  <Form> (122)
Hydrochloride

>  <CAS> (122)
82640-04-8

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

$$$$
Fludara (Fludarabine Phosphate).cdx
csChFnd80/04182514562D

 24 26  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6777    4.4368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1083    5.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7159    5.5694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0471    4.1457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6165    2.8667    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0089    3.0131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3000    4.3825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0875    5.0825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5789    4.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9165    1.6543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7115    4.1290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9905    4.6985    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.5599    3.4195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4211    5.9774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2695    5.2679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9457    1.9727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
  2 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
 12  7  1  6  0  0  0
 15 17  1  6  0  0  0
 13 18  1  6  0  0  0
 17 19  1  0  0  0  0
 14 24  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (123)
123

>  <Formula> (123)
C10H13FN5O7P

>  <MolWeight> (123)
365.2116842

>  <Cat> (123)
S1229

>  <Name> (123)
Fludarabine Phosphate

>  <Synonyms> (123)
F-ara-A (NSC 312887) Phosphate

>  <Target> (123)
DNA/RNA Synthesis

>  <Form> (123)
Phosphate

>  <CAS> (123)
75607-67-9

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

$$$$
Topotecan.cdx
csChFnd80/04182514562D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    5.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    6.2401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    7.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9589    3.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3512    3.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1741    4.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6047    6.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.7328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    9.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4247    7.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9206    2.4032    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3130    2.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1359    3.3895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5664    4.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8804    0.9824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1006    1.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6681    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2830    1.0509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6302    2.3958    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 11 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  6 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
  1 22  1  0  0  0  0
 17 23  2  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 16  1  0  0  0  0
 25 28  2  0  0  0  0
 24 29  1  6  0  0  0
 29 30  1  0  0  0  0
 24 31  1  1  0  0  0
M  END
>  <Mol_ID> (124)
124

>  <Formula> (124)
C23H24ClN3O5

>  <MolWeight> (124)
457.90676

>  <Cat> (124)
S1231

>  <Name> (124)
Topotecan (NSC609699) HCl

>  <Synonyms> (124)
Nogitecan HCl, SKFS 104864A,Hycamtin, NSC 609699

>  <Target> (124)
Apoptosis related,Autophagy,Topoisomerase

>  <Form> (124)
Hydrochloride

>  <CAS> (124)
119413-54-6

>  <URL> (124)
http://selleckchem.com/products/Topotecan-Hydrochloride.html

$$$$
2-Methoxyestradiol.cdx
csChFnd80/04182514562D

 25 28  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4786    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4786    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6330    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8410    5.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5101    5.8451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  1 18  1  0  0  0  0
 18 19  1  0  0  0  0
  2 20  1  0  0  0  0
 10 21  1  6  0  0  0
  9 22  1  1  0  0  0
 12 23  1  1  0  0  0
 17 24  1  1  0  0  0
 11 25  1  6  0  0  0
M  END
>  <Mol_ID> (125)
125

>  <Formula> (125)
C19H26O3

>  <MolWeight> (125)
302.40794

>  <Cat> (125)
S1233

>  <Name> (125)
2-Methoxyestradiol (2-MeOE2)

>  <Synonyms> (125)
NSC 659853, 2-ME2

>  <Target> (125)
Apoptosis related,Autophagy,HIF,Microtubule Associated

>  <Form> (125)
free base

>  <CAS> (125)
362-07-2

>  <URL> (125)
http://selleckchem.com/products/2-Methoxyestradiol(2ME2).html

$$$$
Letrozole.cdx
csChFnd80/04182514562D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.2115    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    7.6878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    7.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    6.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    7.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    9.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    9.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    9.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4777   10.4854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    9.0802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    9.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.1588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    7.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  3 10  1  0  0  0  0
  9 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  9  1  0  0  0  0
 14 17  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22  8  1  0  0  0  0
 10 11  3  0  0  0  0
 17 18  3  0  0  0  0
M  END
>  <Mol_ID> (126)
126

>  <Formula> (126)
C17H11N5

>  <MolWeight> (126)
285.30274

>  <Cat> (126)
S1235

>  <Name> (126)
Letrozole (CGS 20267)

>  <Synonyms> (126)
CGS 20267,Femara, Piroxicam

>  <Target> (126)
Aromatase,Autophagy

>  <Form> (126)
free base

>  <CAS> (126)
112809-51-5

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

$$$$
Methazolastone (Temozolomide).cdx
csChFnd80/04182514562D

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    1.2082    4.1963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (127)
127

>  <Formula> (127)
C6H6N6O2

>  <MolWeight> (127)
194.15084

>  <Cat> (127)
S1237

>  <Name> (127)
Temozolomide (CCRG 81045)

>  <Synonyms> (127)
NSC 362856,TMZ,CCRG 81045,Methazolastone,Temodar,Temodal

>  <Target> (127)
Apoptosis related,Autophagy,DNA/RNA Synthesis

>  <Form> (127)
free base

>  <CAS> (127)
85622-93-1

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

$$$$
Agomelatine.cdx
csChFnd80/04182514562D

 18 19  0  0  0  0  0  0  0  0999 V2000
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    9.1000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
>  <Mol_ID> (128)
128

>  <Formula> (128)
C15H17NO2

>  <MolWeight> (128)
243.30098

>  <Cat> (128)
S1243

>  <Name> (128)
Agomelatine (S20098)

>  <Synonyms> (128)
Valdoxan, Melitor, Thymanax,S20098

>  <Target> (128)
5-HT Receptor

>  <Form> (128)
free base

>  <CAS> (128)
138112-76-2

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

$$$$
MP-470.cdx
csChFnd80/04182514562D

 32 37  0  0  0  0  0  0  0  0999 V2000
    0.4326   11.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (129)
129

>  <Formula> (129)
C23H21N5O3S

>  <MolWeight> (129)
447.50954

>  <Cat> (129)
S1244

>  <Name> (129)
Amuvatinib (MP-470)

>  <Synonyms> (129)
HPK 56

>  <Target> (129)
Apoptosis related,c-Kit,c-Met,c-RET,FLT3,PDGFR,RAD51

>  <Form> (129)
free base

>  <CAS> (129)
850879-09-3

>  <URL> (129)
http://selleckchem.com/products/MP-470.html

$$$$
leflunomide.cdx
csChFnd80/04182514562D

 19 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (130)
130

>  <Formula> (130)
C12H9F3N2O2

>  <MolWeight> (130)
270.2072696

>  <Cat> (130)
S1247

>  <Name> (130)
Leflunomide (HWA486)

>  <Synonyms> (130)
HWA486, RS-34821, SU101, Arava

>  <Target> (130)
AhR,Dehydrogenase

>  <Form> (130)
free base

>  <CAS> (130)
75706-12-6

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

$$$$
JNJ-7706621.cdx
csChFnd80/04182514562D

 27 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (131)
131

>  <Formula> (131)
C15H12F2N6O3S

>  <MolWeight> (131)
394.3559864

>  <Cat> (131)
S1249

>  <Name> (131)
JNJ-7706621

>  <Synonyms> (131)
N/A

>  <Target> (131)
Aurora Kinase,CDK

>  <Form> (131)
free base

>  <CAS> (131)
443797-96-4

>  <URL> (131)
http://selleckchem.com/products/JNJ-7706621.html

$$$$
MDV3100.cdx
csChFnd80/04182514562D

 32 34  0  0  0  0  0  0  0  0999 V2000
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   16.3985    3.7660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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 10 12  1  0  0  0  0
  7 13  1  0  0  0  0
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 16  7  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 15 19  2  0  0  0  0
 13 20  2  0  0  0  0
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 25 26  2  0  0  0  0
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 27 30  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  3  0  0  0  0
M  END
>  <Mol_ID> (132)
132

>  <Formula> (132)
C21H16F4N4O2S

>  <MolWeight> (132)
464.4359528

>  <Cat> (132)
S1250

>  <Name> (132)
Enzalutamide (MDV3100)

>  <Synonyms> (132)
MDV3100

>  <Target> (132)
Androgen Receptor,Autophagy

>  <Form> (132)
free base

>  <CAS> (132)
915087-33-1

>  <URL> (132)
http://selleckchem.com/products/MDV3100.html

$$$$
Dienogest.cdx
csChFnd80/04182514562D

 25 28  0  0  0  0  0  0  0  0999 V2000
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    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 21 22  1  0  0  0  0
 12 21  1  6  0  0  0
  8 24  1  1  0  0  0
  9 25  1  6  0  0  0
M  END
>  <Mol_ID> (133)
133

>  <Formula> (133)
C20H25NO2

>  <MolWeight> (133)
311.418

>  <Cat> (133)
S1251

>  <Name> (133)
Dienogest

>  <Synonyms> (133)
STS 557

>  <Target> (133)
Estrogen/progestogen Receptor

>  <Form> (133)
free base

>  <CAS> (133)
65928-58-7

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

$$$$
nepafenac.cdx
csChFnd80/04182514562D

 19 20  0  0  0  0  0  0  0  0999 V2000
    8.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
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  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
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 11 12  1  0  0  0  0
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 11 18  2  0  0  0  0
  7 11  1  0  0  0  0
  6 19  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (134)
134

>  <Formula> (134)
C15H14N2O2

>  <MolWeight> (134)
254.28386

>  <Cat> (134)
S1255

>  <Name> (134)
Nepafenac

>  <Synonyms> (134)
AHR 9434, AL 6515

>  <Target> (134)
COX

>  <Form> (134)
free base

>  <CAS> (134)
78281-72-8

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

$$$$
Posaconazole.cdx
csChFnd80/04182514562D

 51 57  0  0  0  0  0  0  0  0999 V2000
    7.0814    2.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7814    1.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2766    2.4062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9766    1.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3766    1.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0766    2.4062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1717    1.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1717    3.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.0426    5.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1264    3.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3216    4.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   27.3079    6.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0289    7.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8963    6.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4366    7.6003    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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 12  7  1  0  0  0  0
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 39 35  1  0  0  0  0
  1 40  1  0  0  0  0
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 41 45  2  0  0  0  0
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 47 51  1  1  0  0  0
M  END
>  <Mol_ID> (135)
135

>  <Formula> (135)
C37H42F2N8O4

>  <MolWeight> (135)
700.7773864

>  <Cat> (135)
S1257

>  <Name> (135)
Posaconazole (SCH 56592)

>  <Synonyms> (135)
SCH 56592,POS,Noxafil

>  <Target> (135)
P450 (e.g. CYP17)

>  <Form> (135)
free base

>  <CAS> (135)
171228-49-2

>  <URL> (135)
http://selleckchem.com/products/Posaconazole.html

$$$$
prasugrel.cdx
csChFnd80/04182514562D

 26 29  0  0  0  0  0  0  0  0999 V2000
   10.0530    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3530    2.4249    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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   12.1530    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4530    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9530    4.8497    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (136)
136

>  <Formula> (136)
C20H20FNO3S

>  <MolWeight> (136)
373.4411032

>  <Cat> (136)
S1258

>  <Name> (136)
Prasugrel

>  <Synonyms> (136)
Effient, Efient, Prasita,CS-747, LY640315,PCR 4099

>  <Target> (136)
P2 Receptor

>  <Form> (136)
Free Base

>  <CAS> (136)
150322-43-3

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

$$$$
Ramelteon.cdx
csChFnd80/04182514562D

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    9.3218    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (137)
137

>  <Formula> (137)
C16H21NO2

>  <MolWeight> (137)
259.34344

>  <Cat> (137)
S1259

>  <Name> (137)
Ramelteon

>  <Synonyms> (137)
TAK-375

>  <Target> (137)
MT Receptor

>  <Form> (137)
free base

>  <CAS> (137)
196597-26-9

>  <URL> (137)
http://selleckchem.com/products/Ramelteon.html

$$$$
s4261.cdx
csChFnd80/04182514562D

 26 30  0  0  0  0  0  0  0  0999 V2000
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 10  1  1  0  0  0  0
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 13  9  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 18 19  1  0  0  0  0
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  8 26  1  0  0  0  0
M  END
>  <Mol_ID> (138)
138

>  <Formula> (138)
C18H18ClMnN2O4

>  <MolWeight> (138)
416.737569

>  <Cat> (138)
S4261

>  <Name> (138)
EUK 134

>  <Synonyms> (138)
N/A

>  <Target> (138)
Beta Amyloid

>  <Form> (138)
Complex

>  <CAS> (138)
81065-76-1

>  <URL> (138)
http://selleckchem.com/products/euk-134.html

$$$$
Cinacalcet Hydrochloride.cdx
csChFnd80/04182514562D

 28 29  0  0  0  0  0  0  0  0999 V2000
    2.4207    4.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (139)
139

>  <Formula> (139)
C22H23ClF3N

>  <MolWeight> (139)
393.8729296

>  <Cat> (139)
S1260

>  <Name> (139)
Cinacalcet (AMG-073) HCl

>  <Synonyms> (139)
Mimpara, Sensipar,AMG-073

>  <Target> (139)
CaSR

>  <Form> (139)
Hydrochloride

>  <CAS> (139)
364782-34-3

>  <URL> (139)
http://selleckchem.com/products/Cinacalcet-hydrochloride.html

$$$$
Celecoxib.cdx
csChFnd80/04182514562D

 26 28  0  0  0  0  0  0  0  0999 V2000
    4.6789    4.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12  8  1  0  0  0  0
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M  END
>  <Mol_ID> (140)
140

>  <Formula> (140)
C17H14F3N3O2S

>  <MolWeight> (140)
381.3721696

>  <Cat> (140)
S1261

>  <Name> (140)
Celecoxib?(SC 58635)

>  <Synonyms> (140)
Celebrex, Celebra,SC 58635

>  <Target> (140)
COX

>  <Form> (140)
free base

>  <CAS> (140)
169590-42-5

>  <URL> (140)
http://selleckchem.com/products/Celecoxib.html

$$$$
BMS-708163.cdx
csChFnd80/04182514562D

 34 36  0  0  0  0  0  0  0  0999 V2000
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    8.5247    7.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8165    1.6834    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4000    5.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4000    4.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4000    8.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   10.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.0688    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   11.4688    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   10.0688    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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 25  7  2  0  0  0  0
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 31 33  1  0  0  0  0
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M  END
>  <Mol_ID> (141)
141

>  <Formula> (141)
C20H17ClF4N4O4S

>  <MolWeight> (141)
520.8849928

>  <Cat> (141)
S1262

>  <Name> (141)
Avagacestat (BMS-708163)

>  <Synonyms> (141)
N/A

>  <Target> (141)
Beta Amyloid,Notch,Secretase

>  <Form> (141)
free base

>  <CAS> (141)
1146699-66-2

>  <URL> (141)
http://selleckchem.com/products/BMS-708163.html

$$$$
PD173074.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (142)
142

>  <Formula> (142)
C28H41N7O3

>  <MolWeight> (142)
523.67024

>  <Cat> (142)
S1264

>  <Name> (142)
PD173074

>  <Synonyms> (142)
N/A

>  <Target> (142)
Apoptosis related,FGFR,VEGFR

>  <Form> (142)
free base

>  <CAS> (142)
219580-11-7

>  <URL> (142)
http://selleckchem.com/products/PD-173074.html

$$$$
PLX-4032.cdx
csChFnd80/04182514562D

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 31 32  1  0  0  0  0
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M  END
>  <Mol_ID> (143)
143

>  <Formula> (143)
C23H18ClF2N3O3S

>  <MolWeight> (143)
489.9221264

>  <Cat> (143)
S1267

>  <Name> (143)
Vemurafenib (PLX4032)

>  <Synonyms> (143)
RG7204, RO5185426,PLX4032

>  <Target> (143)
Autophagy,Raf

>  <Form> (143)
free base

>  <CAS> (143)
918504-65-1

>  <URL> (143)
http://selleckchem.com/products/PLX-4032.html

$$$$
Adapalene.cdx
csChFnd80/04182514562D

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  2 20  1  0  0  0  0
 20 21  1  0  0  0  0
  1 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 22 30  1  0  0  0  0
 24 31  1  0  0  0  0
 31 29  1  0  0  0  0
M  END
>  <Mol_ID> (144)
144

>  <Formula> (144)
C28H28O3

>  <MolWeight> (144)
412.52012

>  <Cat> (144)
S1276

>  <Name> (144)
Adapalene

>  <Synonyms> (144)
CD-271

>  <Target> (144)
Retinoid Receptor

>  <Form> (144)
free base

>  <CAS> (144)
106685-40-9

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

$$$$
Altretamine.cdx
csChFnd80/04182514562D

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4291    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (145)
145

>  <Formula> (145)
C9H18N6

>  <MolWeight> (145)
210.27942

>  <Cat> (145)
S1278

>  <Name> (145)
Altretamine

>  <Synonyms> (145)
Hexamethylmelamine, NSC13875, ENT50852

>  <Target> (145)
DNA alkylator

>  <Form> (145)
free base

>  <CAS> (145)
645-05-6

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

$$$$
Amisulpride.cdx
csChFnd80/04182514562D

 25 26  0  0  0  0  0  0  0  0999 V2000
    4.5510    2.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3386    3.3296    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    0.0000    1.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1928    4.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3214    5.5371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5339    4.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9339    4.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1728    3.4895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6339    3.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0339    3.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9363    7.2578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6339    8.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1290    4.8371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7315    2.4165    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.0339    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7315    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1266    2.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  0  0  0  0
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 10 11  1  0  0  0  0
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 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
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 21 24  2  0  0  0  0
 21 25  2  0  0  0  0
M  END
>  <Mol_ID> (146)
146

>  <Formula> (146)
C17H27N3O4S

>  <MolWeight> (146)
369.47898

>  <Cat> (146)
S1280

>  <Name> (146)
Amisulpride

>  <Synonyms> (146)
DAN-2163

>  <Target> (146)
Dopamine Receptor

>  <Form> (146)
free base

>  <CAS> (146)
71675-85-9

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

$$$$
Aniracetam.cdx
csChFnd80/04182514562D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.3341    1.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3241    0.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6764    1.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0387    2.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0488    3.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6965    3.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3863    3.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3728    2.0184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9865    1.5580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7474    4.3525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  9  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  8  1  0  0  0  0
 12 16  2  0  0  0  0
M  END
>  <Mol_ID> (147)
147

>  <Formula> (147)
C12H13NO3

>  <MolWeight> (147)
219.23652

>  <Cat> (147)
S1281

>  <Name> (147)
Aniracetam

>  <Synonyms> (147)
RO 13-5057

>  <Target> (147)
AMPA Receptor-kainate Receptor-NMDA Receptor

>  <Form> (147)
free base

>  <CAS> (147)
72432-10-1

>  <URL> (147)
http://selleckchem.com/products/Aniracetam.html

$$$$
Asenapine maleate.cdx
csChFnd80/04182514562D

 30 32  0  0  0  0  0  0  0  0999 V2000
    2.7046    8.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    6.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1736    5.8046    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5726    5.8046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4858    6.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2255    8.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9878    8.9375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    9.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    8.9109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    6.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7871    6.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6004    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  2  1  0  0  0  0
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 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  6  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18  4  1  0  0  0  0
  3 19  1  1  0  0  0
  4 20  1  6  0  0  0
 17 21  1  0  0  0  0
 13 22  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
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 23 24  2  0  0  0  0
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 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (148)
148

>  <Formula> (148)
C21H20ClNO5

>  <MolWeight> (148)
401.8402

>  <Cat> (148)
S1283

>  <Name> (148)
Asenapine maleate

>  <Synonyms> (148)
Org 5222

>  <Target> (148)
5-HT Receptor,Adrenergic Receptor

>  <Form> (148)
Maleate

>  <CAS> (148)
85650-56-2

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

$$$$
Benazepril hydrochloride.cdx
csChFnd80/04182514562D

 32 33  0  0  0  0  0  0  0  0999 V2000
    3.2370    3.6864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3115    6.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (149)
149

>  <Formula> (149)
C24H29ClN2O5

>  <MolWeight> (149)
460.95046

>  <Cat> (149)
S1284

>  <Name> (149)
Benazepril HCl

>  <Synonyms> (149)
CGS 14824A HCl

>  <Target> (149)
RAAS

>  <Form> (149)
Hydrochloride

>  <CAS> (149)
86541-74-4

>  <URL> (149)
http://selleckchem.com/products/Benazepril-hydrochloride.html

$$$$
Budesonide.cdx
csChFnd80/04182514562D

 35 39  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.3937    6.7302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8850    6.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9687    4.6326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1595    5.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2882    6.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
  5 16  1  1  0  0  0
 15 17  1  1  0  0  0
 10 18  1  6  0  0  0
  9 19  1  1  0  0  0
 12 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 13  1  0  0  0  0
 12 23  1  6  0  0  0
 13 24  1  1  0  0  0
 21 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  6  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  2  0  0  0  0
 26 32  1  6  0  0  0
 26 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (150)
150

>  <Formula> (150)
C25H34O6

>  <MolWeight> (150)
430.53386

>  <Cat> (150)
S1286

>  <Name> (150)
Budesonide

>  <Synonyms> (150)
Labazenit

>  <Target> (150)
Glucocorticoid Receptor

>  <Form> (150)
free base

>  <CAS> (150)
51333-22-3

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

$$$$
Bumetanide.cdx
csChFnd80/04182514562D

 25 26  0  0  0  0  0  0  0  0999 V2000
    2.4207    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.0854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.0854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2620    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
  4 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (151)
151

>  <Formula> (151)
C17H20N2O5S

>  <MolWeight> (151)
364.4161

>  <Cat> (151)
S1287

>  <Name> (151)
Bumetanide

>  <Synonyms> (151)
N/A

>  <Target> (151)
NKCC

>  <Form> (151)
free base

>  <CAS> (151)
28395-03-1

>  <URL> (151)
http://selleckchem.com/products/Bumetanide.html

$$$$
Celastrol.cdx
csChFnd80/04182514562D

 34 38  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    6.2951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    8.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4828    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8556    5.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.8951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3928    9.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7928    9.6034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953   10.8116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  1 23  2  0  0  0  0
  2 24  1  0  0  0  0
  3 25  1  0  0  0  0
 10 26  1  1  0  0  0
 11 27  1  1  0  0  0
 18 28  1  1  0  0  0
 17 29  1  1  0  0  0
 21 30  1  1  0  0  0
 21 31  1  6  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 12 34  1  6  0  0  0
M  END
>  <Mol_ID> (152)
152

>  <Formula> (152)
C29H38O4

>  <MolWeight> (152)
450.60962

>  <Cat> (152)
S1290

>  <Name> (152)
Celastrol (NSC 70931)

>  <Synonyms> (152)
Tripterine

>  <Target> (152)
Apoptosis related,Autophagy,Mitophagy,Proteasome

>  <Form> (152)
free base

>  <CAS> (152)
34157-83-0

>  <URL> (152)
http://selleckchem.com/products/Celastrol.html

$$$$
CETIRIZINE DI HCL.cdx
csChFnd80/04182514562D

 29 29  0  0  0  0  0  0  0  0999 V2000
    9.6727    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6727    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8851    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0976    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0976    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8851    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8851    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6769    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0934    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6769    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4645    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2520    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2520    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4645    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0438    6.9903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.3058    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5182    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5182    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3058    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0934    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7265    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9347    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1429    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3511    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5594    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7676    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5594    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6117    4.1927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.2118    4.1927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 12 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20  9  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
M  END
>  <Mol_ID> (153)
153

>  <Formula> (153)
C21H27Cl3N2O3

>  <MolWeight> (153)
461.80968

>  <Cat> (153)
S1291

>  <Name> (153)
Cetirizine DiHCl

>  <Synonyms> (153)
Zyrtec, Reactine,UCB P071

>  <Target> (153)
Histamine Receptor

>  <Form> (153)
Dihydrochloride

>  <CAS> (153)
83881-52-1

>  <URL> (153)
http://selleckchem.com/products/Cetirizine-Dihydrochloride.html

$$$$
Cilnidipine.cdx
csChFnd80/04182514562D

 36 38  0  0  0  0  0  0  0  0999 V2000
    7.2494    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5071    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9236    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1360    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3485    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3485    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1360    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9236    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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 15  7  1  0  0  0  0
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 14 17  1  0  0  0  0
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 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
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  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (154)
154

>  <Formula> (154)
C27H28N2O7

>  <MolWeight> (154)
492.52042

>  <Cat> (154)
S1293

>  <Name> (154)
Cilnidipine (FRC-8653)

>  <Synonyms> (154)
FRC-8653

>  <Target> (154)
Calcium Channel

>  <Form> (154)
free base

>  <CAS> (154)
132203-70-4

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

$$$$
DIETHYLSTILBESTROL (diethylstilbestrol).cdx
csChFnd80/04182514562D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4702    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 19 12  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (155)
155

>  <Formula> (155)
C18H20O2

>  <MolWeight> (155)
268.3502

>  <Cat> (155)
S1859

>  <Name> (155)
Diethylstilbestrol

>  <Synonyms> (155)
Stilbestrol

>  <Target> (155)
Estrogen/progestogen Receptor

>  <Form> (155)
free base

>  <CAS> (155)
56-53-1

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

$$$$
Diltiazem HCl.cdx
csChFnd80/04182514562D

 30 31  0  0  0  0  0  0  0  0999 V2000
    6.0318    7.8473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8194    7.1473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6107    5.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9591    4.8413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   11.2666    5.8932    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  1  2  0  0  0  0
  4  8  1  1  0  0  0
  5  9  1  1  0  0  0
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 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 14  9  1  0  0  0  0
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 15 16  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
  3 20  2  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
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 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29  1  1  0  0  0  0
M  END
>  <Mol_ID> (156)
156

>  <Formula> (156)
C22H27ClN2O4S

>  <MolWeight> (156)
450.97878

>  <Cat> (156)
S1865

>  <Name> (156)
Diltiazem HCl

>  <Synonyms> (156)
RG 83606 HCl

>  <Target> (156)
Calcium Channel

>  <Form> (156)
Hydrochloride

>  <CAS> (156)
33286-22-5

>  <URL> (156)
http://selleckchem.com/products/Diltiazem-HCl(Tiazac).html

$$$$
Diphenhydramine hydrochloride.cdx
csChFnd80/04182514562D

 20 20  0  0  0  0  0  0  0  0999 V2000
    4.8287    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0411    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
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 12 14  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  8  1  0  0  0  0
M  END
>  <Mol_ID> (157)
157

>  <Formula> (157)
C17H22ClNO

>  <MolWeight> (157)
291.81568

>  <Cat> (157)
S1866

>  <Name> (157)
Diphenhydramine HCl

>  <Synonyms> (157)
N/A

>  <Target> (157)
Histamine Receptor

>  <Form> (157)
Hydrochloride

>  <CAS> (157)
147-24-0

>  <URL> (157)
http://selleckchem.com/products/Diphenhydramine-hydrochloride(Benadryl).html

$$$$
Dapoxetine hydrochloride.cdx
csChFnd80/04182514562D

 24 25  0  0  0  0  0  0  0  0999 V2000
    4.8287    3.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 15 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 15  1  0  0  0  0
M  END
>  <Mol_ID> (158)
158

>  <Formula> (158)
C21H24ClNO

>  <MolWeight> (158)
341.87436

>  <Cat> (158)
S1869

>  <Name> (158)
Dapoxetine HCl

>  <Synonyms> (158)
LY-210448

>  <Target> (158)
5-HT Receptor,Serotonin Transporter

>  <Form> (158)
Hydrochloride

>  <CAS> (158)
129938-20-1

>  <URL> (158)
http://selleckchem.com/products/Dapoxetine-hydrochloride(Priligy).html

$$$$
Anagrelide hydrochloride.cdx
csChFnd80/04182514562D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.4208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.5208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    1.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    3.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    4.2535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7233    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.3257    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6075    3.1208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3638    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  2  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
 12 16  2  0  0  0  0
M  END
>  <Mol_ID> (159)
159

>  <Formula> (159)
C10H8Cl3N3O

>  <MolWeight> (159)
292.54902

>  <Cat> (159)
S3172

>  <Name> (159)
Anagrelide HCl

>  <Synonyms> (159)
BL-4162A,BMY 26538-01

>  <Target> (159)
PDE

>  <Form> (159)
Hydrochloride

>  <CAS> (159)
58579-51-4

>  <URL> (159)
http://selleckchem.com/products/anagrelide-hydrochloride.html

$$$$
Antipyrine.cdx
csChFnd80/04182514562D

 14 15  0  0  0  0  0  0  0  0999 V2000
    5.1449    1.3981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    2.2791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5586    3.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9567    3.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3190    2.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7961    4.7603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    1.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    0.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    0.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    2.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    2.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6260    1.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0716    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  3  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  2  0  0  0  0
  2  7  1  0  0  0  0
  5 13  1  0  0  0  0
  1 14  1  0  0  0  0
M  END
>  <Mol_ID> (160)
160

>  <Formula> (160)
C11H12N2O

>  <MolWeight> (160)
188.22578

>  <Cat> (160)
S3173

>  <Name> (160)
Antipyrine

>  <Synonyms> (160)
Phenazone,Phenazon

>  <Target> (160)
COX

>  <Form> (160)
free base

>  <CAS> (160)
60-80-0

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

$$$$
Felodipine.cdx
csChFnd80/04182514562D

 25 26  0  0  0  0  0  0  0  0999 V2000
    4.8371    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6289    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4371    4.8951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  1 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  2  0  0  0  0
  6 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 18 20  1  0  0  0  0
 10 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 10 24  2  0  0  0  0
 19 25  1  0  0  0  0
M  END
>  <Mol_ID> (161)
161

>  <Formula> (161)
C18H19Cl2NO4

>  <MolWeight> (161)
384.25376

>  <Cat> (161)
S1885

>  <Name> (161)
Felodipine

>  <Synonyms> (161)
CGH-869

>  <Target> (161)
Calcium Channel

>  <Form> (161)
free base

>  <CAS> (161)
72509-76-3

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

$$$$
Deflazacort.cdx
csChFnd80/04182514562D

 36 40  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.4248    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.7563    3.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8850    6.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2448    2.3713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2496    6.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6119    8.3272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6254    9.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9865   10.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2778    8.9526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9395    7.1974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  2  0  0  0  0
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  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 17  1  0  0  0  0
 20 22  1  0  0  0  0
  5 23  1  1  0  0  0
 14 24  1  1  0  0  0
  9 25  1  1  0  0  0
 12 26  1  1  0  0  0
 16 27  1  1  0  0  0
 17 28  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 28 34  2  0  0  0  0
 10 35  1  6  0  0  0
 11 36  1  6  0  0  0
M  END
>  <Mol_ID> (162)
162

>  <Formula> (162)
C25H31NO6

>  <MolWeight> (162)
441.51674

>  <Cat> (162)
S1888

>  <Name> (162)
Deflazacort

>  <Synonyms> (162)
MDL 458

>  <Target> (162)
Glucocorticoid Receptor

>  <Form> (162)
free base

>  <CAS> (162)
14484-47-0

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

$$$$
Nizatidine.cdx
csChFnd80/04182514562D

 21 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.0614    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    3.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2607    4.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6893    5.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2921    5.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3635    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3893    6.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7893    6.7948    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4893    8.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8893    8.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5893    9.2197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9893    9.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6893   10.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9893   11.6446    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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    8.6893   12.8570    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   10.0893    8.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6425    1.3923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
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  2  6  1  0  0  0  0
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 17 18  1  0  0  0  0
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 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (163)
163

>  <Formula> (163)
C12H21N5O2S2

>  <MolWeight> (163)
331.45744

>  <Cat> (163)
S1890

>  <Name> (163)
Nizatidine

>  <Synonyms> (163)
N/A

>  <Target> (163)
Histamine Receptor

>  <Form> (163)
free base

>  <CAS> (163)
76963-41-2

>  <URL> (163)
http://selleckchem.com/products/Nizatidine(Axid).html

$$$$
Dyclonine hydrochloride.cdx
csChFnd80/04182514562D

 22 22  0  0  0  0  0  0  0  0999 V2000
    6.0411    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    2.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    2.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    4.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    2.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    4.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989    4.1854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    6.2781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989    2.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5114    2.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    2.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5114    4.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7696    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 15  1  0  0  0  0
M  END
>  <Mol_ID> (164)
164

>  <Formula> (164)
C18H28ClNO2

>  <MolWeight> (164)
325.87342

>  <Cat> (164)
S2041

>  <Name> (164)
Dyclonine HCl

>  <Synonyms> (164)
Dyclocaine HCl

>  <Target> (164)
Sodium Channel

>  <Form> (164)
Hydrochloride

>  <CAS> (164)
536-43-6

>  <URL> (164)
http://selleckchem.com/products/dyclonine-hydrochloride.html

$$$$
CARBILEV (carbidopa).cdx
csChFnd80/04182514562D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.2647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.5647    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.5623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.6574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3538    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7538    1.3523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3914    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 10 14  1  6  0  0  0
 10 15  1  1  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (165)
165

>  <Formula> (165)
C10H14N2O4

>  <MolWeight> (165)
226.22916

>  <Cat> (165)
S1891

>  <Name> (165)
Carbidopa

>  <Synonyms> (165)
N/A

>  <Target> (165)
Decarboxylase

>  <Form> (165)
free base

>  <CAS> (165)
28860-95-9

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

$$$$
VALSARTAN (valsartan).cdx
csChFnd80/04182514562D

 33 35  0  0  0  0  0  0  0  0999 V2000
    6.0411    5.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    4.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    3.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    5.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    6.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    6.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    5.5806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.2781    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    5.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    7.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    8.3708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    3.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    3.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.8781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    1.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    3.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    4.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    5.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0193    6.4010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5867    7.7325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1867    7.7325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7541    6.4010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  4 22  1  0  0  0  0
  9 23  1  6  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 22  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 29  2  0  0  0  0
M  END
>  <Mol_ID> (166)
166

>  <Formula> (166)
C24H29N5O3

>  <MolWeight> (166)
435.51876

>  <Cat> (166)
S1894

>  <Name> (166)
Valsartan (CGP-48933)

>  <Synonyms> (166)
CGP-48933

>  <Target> (166)
Angiotensin Receptor

>  <Form> (166)
free base

>  <CAS> (166)
137862-53-4

>  <URL> (166)
http://selleckchem.com/products/Valsartan(Diovan).html

$$$$

csChFnd80/04182514562D

 36 39  0  0  0  0  0  0  0  0999 V2000
    3.6372    6.2999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    6.9999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.3999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    9.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620   10.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372   10.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    9.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    6.9999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    8.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    9.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    8.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117   10.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  6 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
  7 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 24  1  0  0  0  0
  9 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 32 36  1  0  0  0  0
M  END
>  <Mol_ID> (167)
167

>  <Formula> (167)
C24H40N8O4

>  <MolWeight> (167)
504.6256

>  <Cat> (167)
S1895

>  <Name> (167)
Dipyridamole (NSC 515776)

>  <Synonyms> (167)
Persantine,NSC-515776

>  <Target> (167)
PDE

>  <Form> (167)
free base

>  <CAS> (167)
58-32-2

>  <URL> (167)
http://selleckchem.com/products/Dipyridamole(Permole,-Persantine).html

$$$$
Hydroxyurea.cdx
csChFnd80/04182514562D

  5  4  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
M  END
>  <Mol_ID> (168)
168

>  <Formula> (168)
CH4N2O2

>  <MolWeight> (168)
76.05466

>  <Cat> (168)
S1896

>  <Name> (168)
Hydroxyurea (NSC-32065)

>  <Synonyms> (168)
NCI-C04831, Hydroxycarbamide,NSC-32065

>  <Target> (168)
Apoptosis related,Autophagy,DNA/RNA Synthesis,HIV

>  <Form> (168)
free base

>  <CAS> (168)
127-07-1

>  <URL> (168)
http://selleckchem.com/products/Hydroxyurea(Cytodrox).html

$$$$
IOSAT (potassium iodide).cdx
csChFnd80/04182514562D

  2  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
M  END
>  <Mol_ID> (169)
169

>  <Formula> (169)
IK

>  <MolWeight> (169)
166.00277

>  <Cat> (169)
S1897

>  <Name> (169)
Potassium Iodide

>  <Synonyms> (169)
N/A

>  <Target> (169)
Others

>  <Form> (169)
Inorganic salt

>  <CAS> (169)
7681-11-0

>  <URL> (169)
http://selleckchem.com/products/Potassium-iodide.html

$$$$
Tropisetron hydrochloride.cdx
csChFnd80/04182514562D

 24 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.1875    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    4.1495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2539    4.8963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6618    6.0083    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9646    5.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3664    6.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0833    7.3210    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6618    8.7721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7978    6.7672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3541    5.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0978    5.5548    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.6719    9.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
 17 21  1  0  0  0  0
 13 22  1  1  0  0  0
 16 23  1  6  0  0  0
 10  9  1  0  0  0  0
 11 20  1  0  0  0  0
M  END
>  <Mol_ID> (170)
170

>  <Formula> (170)
C17H21ClN2O2

>  <MolWeight> (170)
320.81384

>  <Cat> (170)
S1898

>  <Name> (170)
Tropisetron HCl

>  <Synonyms> (170)
ICS 205-930

>  <Target> (170)
5-HT Receptor

>  <Form> (170)
Hydrochloride

>  <CAS> (170)
105826-92-4

>  <URL> (170)
http://selleckchem.com/products/Tropisetron-hydrochloride.html

$$$$
Nicotinamide.cdx
csChFnd80/04182514562D

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <Mol_ID> (171)
171

>  <Formula> (171)
C6H6N2O

>  <MolWeight> (171)
122.12464

>  <Cat> (171)
S1899

>  <Name> (171)
Nicotinamide (NSC 13128)

>  <Synonyms> (171)
Niacinamide, Vitamin PP, Nicotinic acid amide, Vitamin B3, NSC 27452,NSC 13128

>  <Target> (171)
Sirtuin

>  <Form> (171)
free base

>  <CAS> (171)
98-92-0

>  <URL> (171)
http://selleckchem.com/products/Nicotinamide(Niacinamide).html

$$$$
ARTHROTEC (diclofenac sodium).cdx
csChFnd80/04182514562D

 20 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0125    3.3493    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
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  4  8  1  0  0  0  0
  3  9  1  0  0  0  0
 10 11  1  0  0  0  0
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 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 11 15  2  0  0  0  0
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 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
M  END
>  <Mol_ID> (172)
172

>  <Formula> (172)
C14H10Cl2NNaO2

>  <MolWeight> (172)
318.13047

>  <Cat> (172)
S1903

>  <Name> (172)
Diclofenac Sodium

>  <Synonyms> (172)
GP 45840

>  <Target> (172)
COX

>  <Form> (172)
Sodium Salt

>  <CAS> (172)
15307-79-6

>  <URL> (172)
http://selleckchem.com/products/Diclofenac-sodium.html

$$$$
FLAGYL (metronidazole).cdx
csChFnd80/04182514562D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4595    3.1099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4595    1.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5921    3.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1595    5.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7595    5.2643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269    3.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9190    3.5017    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.2090    2.1371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9558    4.4353    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1072    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7461    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (173)
173

>  <Formula> (173)
C6H9N3O3

>  <MolWeight> (173)
171.15396

>  <Cat> (173)
S1907

>  <Name> (173)
Metronidazole

>  <Synonyms> (173)
N/A

>  <Target> (173)
Antineoplastic and Immunosuppressive Antibiotics,DNA/RNA Synthesis

>  <Form> (173)
free base

>  <CAS> (173)
443-48-1

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

$$$$
Flutamide .cdx
csChFnd80/04182514562D

 19 19  0  0  0  0  0  0  0  0999 V2000
    2.4291    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2049    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2167    5.6049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    3.5049    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2167    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 15 19  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (174)
174

>  <Formula> (174)
C11H11F3N2O3

>  <MolWeight> (174)
276.2118496

>  <Cat> (174)
S1908

>  <Name> (174)
Flutamide

>  <Synonyms> (174)
SCH-13521

>  <Target> (174)
Androgen Receptor

>  <Form> (174)
free base

>  <CAS> (174)
13311-84-7

>  <URL> (174)
http://selleckchem.com/products/Flutamide(Eulexin).html

$$$$
FLUVASTATIN SODIUM.cdx
csChFnd80/04182514562D

 31 32  0  0  0  0  0  0  0  0999 V2000
    2.8000    3.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1694    3.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    5.7024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2062    2.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7467    7.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7835    8.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4199    7.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9151    1.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9555    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2870    0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5781    2.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5377    3.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3238    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5240    5.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9404    5.8305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1487    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3569    5.8305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5651    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7733    5.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3569    7.2257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9816    5.1330    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.1940    5.8330    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   12.7733    7.2257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 10  1  0  0  0  0
 16 19  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 27  1  1  0  0  0
 24 28  1  1  0  0  0
 26 29  1  0  0  0  0
 26 31  2  0  0  0  0
M  END
>  <Mol_ID> (175)
175

>  <Formula> (175)
C24H25FNNaO4

>  <MolWeight> (175)
433.4477732

>  <Cat> (175)
S1909

>  <Name> (175)
Fluvastatin (XU-62-320) Sodium

>  <Synonyms> (175)
Vastin,XU-62-320

>  <Target> (175)
HMG-CoA Reductase

>  <Form> (175)
Sodium

>  <CAS> (175)
93957-55-2

>  <URL> (175)
http://selleckchem.com/products/Fluvastatin-Sodium(Lescol).html

$$$$
GANTANOL (sulfamethoxazole).cdx
csChFnd80/04182514562D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5367    2.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4735    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7735    4.4810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4041    4.1899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8610    3.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  2  0  0  0  0
  8 15  2  0  0  0  0
  8 16  2  0  0  0  0
 12 17  1  0  0  0  0
M  END
>  <Mol_ID> (176)
176

>  <Formula> (176)
C10H11N3O3S

>  <MolWeight> (176)
253.27764

>  <Cat> (176)
S1915

>  <Name> (176)
Sulfamethoxazole

>  <Synonyms> (176)
Ro 4-2130

>  <Target> (176)
Antibiotics,Bacterial

>  <Form> (176)
free base

>  <CAS> (176)
723-46-6

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

$$$$
HALDOL (haloperidol).cdx
csChFnd80/04182514562D

 26 28  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5474    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    3.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.7523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    0.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    3.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4991    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4615    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1991    0.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5991    0.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2991    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5991    2.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1991    2.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6942    1.3523    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 19  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (177)
177

>  <Formula> (177)
C21H23ClFNO2

>  <MolWeight> (177)
375.8642232

>  <Cat> (177)
S1920

>  <Name> (177)
Haloperidol

>  <Synonyms> (177)
N/A

>  <Target> (177)
Dopamine Receptor

>  <Form> (177)
free base

>  <CAS> (177)
52-86-8

>  <URL> (177)
http://selleckchem.com/products/Haloperidol(Haldol).html

$$$$
HEDULIN (phenindione).cdx
csChFnd80/04182514562D

 17 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    4.9190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7744    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    3.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    3.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
M  END
>  <Mol_ID> (178)
178

>  <Formula> (178)
C15H10O2

>  <MolWeight> (178)
222.2387

>  <Cat> (178)
S1921

>  <Name> (178)
Phenindione

>  <Synonyms> (178)
Rectadione, phenylindandione

>  <Target> (178)
Vitamin

>  <Form> (178)
free base

>  <CAS> (178)
83-12-5

>  <URL> (178)
http://selleckchem.com/products/Phenindione(Rectadione).html

$$$$
KENACORT (triamcinolone).cdx
csChFnd80/04182514562D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7563    3.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    5.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019    7.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019    8.6451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6119    7.0226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 10 24  1  6  0  0  0
 11 25  1  6  0  0  0
 16 26  1  6  0  0  0
 17 27  1  6  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 23 30  2  0  0  0  0
M  END
>  <Mol_ID> (179)
179

>  <Formula> (179)
C21H27FO6

>  <MolWeight> (179)
394.4338832

>  <Cat> (179)
S1933

>  <Name> (179)
Triamcinolone

>  <Synonyms> (179)
N/A

>  <Target> (179)
Glucocorticoid Receptor

>  <Form> (179)
free base

>  <CAS> (179)
124-94-7

>  <URL> (179)
http://selleckchem.com/products/Triamcinolone(Aristocort).html

$$$$
Azilsartan MedoxoMil.cdx
csChFnd80/04182514562D

 42 47  0  0  0  0  0  0  0  0999 V2000
   10.1373    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7046    1.0404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3046    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8720    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0046    3.1948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3679    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9984    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5658    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5026    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0700    3.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0068    5.0348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7006    4.2855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4687    2.8045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5091    1.8677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8406    2.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0046    4.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6419    6.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4295    7.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2171    6.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2171    5.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4295    4.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6419    5.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8544    7.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8544    8.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0668    9.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2792    8.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2792    7.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0668    6.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1262   11.1782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4956   10.8871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6419    9.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3630    8.9254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4262    9.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0339    9.8194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2680    5.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6457    5.6713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    7.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    7.1870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    5.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8581    4.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.0811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0045    3.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  3  6  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  9 10  1  0  0  0  0
 14 15  1  0  0  0  0
 13 14  1  0  0  0  0
  1 13  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 23 28  2  0  0  0  0
 17 23  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  2  0  0  0  0
 24 31  1  0  0  0  0
 16 20  1  0  0  0  0
  5 16  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 36 40  1  0  0  0  0
 37 41  2  0  0  0  0
 40 42  1  0  0  0  0
 35 39  1  0  0  0  0
 12 35  1  0  0  0  0
M  END
>  <Mol_ID> (180)
180

>  <Formula> (180)
C30H24N4O8

>  <MolWeight> (180)
568.53356

>  <Cat> (180)
S3057

>  <Name> (180)
Azilsartan Medoxomil

>  <Synonyms> (180)
TAK-491

>  <Target> (180)
Angiotensin Receptor

>  <Form> (180)
free base

>  <CAS> (180)
863031-21-4

>  <URL> (180)
http://selleckchem.com/products/azilsartan-medoxomil-tak-491.html

$$$$
Prucalopride.cdx
csChFnd80/04182514562D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4288    8.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  2  1  0  0  0  0
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 11  3  2  0  0  0  0
 19  4  1  0  0  0  0
  6  4  1  0  0  0  0
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 13  6  1  0  0  0  0
 18  7  1  0  0  0  0
 12  8  1  0  0  0  0
  9 17  1  0  0  0  0
 21  9  1  0  0  0  0
  9 16  1  0  0  0  0
 20 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15 12  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 20 19  1  0  0  0  0
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 24 22  1  0  0  0  0
 23 24  1  0  0  0  0
 25 23  1  0  0  0  0
M  END
>  <Mol_ID> (181)
181

>  <Formula> (181)
C18H26ClN3O3

>  <MolWeight> (181)
367.87034

>  <Cat> (181)
S2875

>  <Name> (181)
Prucalopride

>  <Synonyms> (181)
R-93877

>  <Target> (181)
5-HT Receptor

>  <Form> (181)
Free Base

>  <CAS> (181)
179474-81-8

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

$$$$
Cilostazol.cdx
csChFnd80/04182514562D

 27 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3361    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6676    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  2 11  2  0  0  0  0
  9 12  1  0  0  0  0
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 17 18  1  0  0  0  0
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 21 17  2  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
M  END
>  <Mol_ID> (182)
182

>  <Formula> (182)
C20H27N5O2

>  <MolWeight> (182)
369.46068

>  <Cat> (182)
S1294

>  <Name> (182)
Cilostazol (OPC-13013)

>  <Synonyms> (182)
Pletal,OPC-13013

>  <Target> (182)
PDE

>  <Form> (182)
free base

>  <CAS> (182)
73963-72-1

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

$$$$
Epothilone A.cdx
csChFnd80/04182514562D

 34 36  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8241    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0624    4.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
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  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
  6  2  1  0  0  0  0
 10 18  1  1  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
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 22 23  2  0  0  0  0
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 24 25  1  0  0  0  0
 25 21  2  0  0  0  0
 23 26  1  0  0  0  0
 14 27  2  0  0  0  0
  8 28  1  6  0  0  0
 11 29  1  1  0  0  0
 12 30  1  1  0  0  0
 15 31  2  0  0  0  0
 17 32  1  6  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
M  END
>  <Mol_ID> (183)
183

>  <Formula> (183)
C26H39NO6S

>  <MolWeight> (183)
493.65596

>  <Cat> (183)
S1297

>  <Name> (183)
Epothilone A

>  <Synonyms> (183)
N/A

>  <Target> (183)
Microtubule Associated

>  <Form> (183)
free base

>  <CAS> (183)
152044-53-6

>  <URL> (183)
http://selleckchem.com/products/Epothilone-A.html

$$$$
Floxuridine.cdx
csChFnd80/04182514562D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.4963    3.2831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3636    2.4602    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7963    1.1287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1963    1.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6289    2.4602    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9558    2.8913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368    2.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9762    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9962    1.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3276    2.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6187    3.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5783    4.6933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2468    4.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2100    5.1942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3644    1.4536    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9456    4.1877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  1  0  0  0
  2  7  1  1  0  0  0
  7  8  1  0  0  0  0
  3  9  1  6  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  6  1  0  0  0  0
 14 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
M  END
>  <Mol_ID> (184)
184

>  <Formula> (184)
C9H11FN2O5

>  <MolWeight> (184)
246.1924432

>  <Cat> (184)
S1299

>  <Name> (184)
Floxuridine (NSC 27640)

>  <Synonyms> (184)
Deoxyfluorouridine, FUDR,NSC 27640

>  <Target> (184)
Apoptosis related,CMV,DNA/RNA Synthesis

>  <Form> (184)
free base

>  <CAS> (184)
50-91-9

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

$$$$
Ftorafur.cdx
csChFnd80/04182514562D

 14 15  0  0  0  0  0  0  0  0999 V2000
    1.2082    5.9430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.8430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.9430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.0382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.8455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5063    2.1982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4342    1.2979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9591    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3557    0.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6938    1.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  5  8  1  0  0  0  0
  2  9  2  0  0  0  0
 10  3  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
M  END
>  <Mol_ID> (185)
185

>  <Formula> (185)
C8H9FN2O3

>  <MolWeight> (185)
200.1670632

>  <Cat> (185)
S1300

>  <Name> (185)
Tegafur (FT-207)

>  <Synonyms> (185)
NSC 148958,Fluorafur,FT-207

>  <Target> (185)
DNA/RNA Synthesis

>  <Form> (185)
free base

>  <CAS> (185)
17902-23-7

>  <URL> (185)
http://selleckchem.com/products/Ftorafur.html

$$$$
1.cdx
csChFnd80/04182514562D

 28 31  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6827    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8909    4.8951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.2927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6827    5.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    7.6927    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    7.6927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1387    8.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3158    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1387    5.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    5.5951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 14 17  1  0  0  0  0
 18 15  1  6  0  0  0
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 20 27  1  0  0  0  0
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M  END
>  <Mol_ID> (186)
186

>  <Formula> (186)
C18H16F2N4O2S

>  <MolWeight> (186)
390.4070464

>  <Cat> (186)
S2156

>  <Name> (186)
LY2886721

>  <Synonyms> (186)
N/A

>  <Target> (186)
BACE

>  <Form> (186)
free base

>  <CAS> (186)
1262036-50-9

>  <URL> (186)
http://selleckchem.com/products/LY-2886721.html

$$$$
Ifosfamide.cdx
csChFnd80/04182514562D

 14 14  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
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  4 14  2  0  0  0  0
M  END
>  <Mol_ID> (187)
187

>  <Formula> (187)
C7H15Cl2N2O2P

>  <MolWeight> (187)
261.085961

>  <Cat> (187)
S1302

>  <Name> (187)
Ifosfamide (NSC109724)

>  <Synonyms> (187)
Mitoxana, Ifex,Isophosphamide,NSC109724

>  <Target> (187)
DNA alkylator,DNA/RNA Synthesis

>  <Form> (187)
free base

>  <CAS> (187)
3778-73-2

>  <URL> (187)
http://selleckchem.com/products/Ifosfamide.html

$$$$
Megestrol Acetate.cdx
csChFnd80/04182514562D

 31 34  0  0  0  0  0  0  0  0999 V2000
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    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6970    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  7 19  1  0  0  0  0
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 10 21  1  6  0  0  0
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 17 25  1  1  0  0  0
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 17 28  1  6  0  0  0
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 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
>  <Mol_ID> (188)
188

>  <Formula> (188)
C24H32O4

>  <MolWeight> (188)
384.50848

>  <Cat> (188)
S1304

>  <Name> (188)
Megestrol Acetate

>  <Synonyms> (188)
BDH1298, SC10363

>  <Target> (188)
Androgen Receptor,Estrogen/progestogen Receptor

>  <Form> (188)
free base

>  <CAS> (188)
595-33-5

>  <URL> (188)
http://selleckchem.com/products/Megestrol-Acetate.html

$$$$
Mercaptopurine.cdx
csChFnd80/04182514562D

 10 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
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  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
M  END
>  <Mol_ID> (189)
189

>  <Formula> (189)
C5H4N4S

>  <MolWeight> (189)
152.17706

>  <Cat> (189)
S1305

>  <Name> (189)
Mercaptopurine (6-MP)

>  <Synonyms> (189)
6-MP

>  <Target> (189)
DNA/RNA Synthesis

>  <Form> (189)
free base

>  <CAS> (189)
50-44-2

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

$$$$
ki16425.cdx
csChFnd80/04182514562D

 32 34  0  0  0  0  0  0  0  0999 V2000
    2.8044    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8044    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2293    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2293    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169    4.1951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.4375    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4375    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6458    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8540    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (190)
190

>  <Formula> (190)
C23H23ClN2O5S

>  <MolWeight> (190)
474.95712

>  <Cat> (190)
S1315

>  <Name> (190)
Ki16425

>  <Synonyms> (190)
N/A

>  <Target> (190)
LPA Receptor

>  <Form> (190)
free base

>  <CAS> (190)
355025-24-0

>  <URL> (190)
http://selleckchem.com/products/Ki16425.html

$$$$
Dexamethasone.cdx
csChFnd80/04182514562D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14 21  1  1  0  0  0
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 17 23  1  1  0  0  0
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 11 25  1  6  0  0  0
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M  END
>  <Mol_ID> (191)
191

>  <Formula> (191)
C22H29FO5

>  <MolWeight> (191)
392.4610632

>  <Cat> (191)
S1322

>  <Name> (191)
Dexamethasone (MK-125)

>  <Synonyms> (191)
NSC 34521, Hexadecadrol, Prednisolone F,MK-125

>  <Target> (191)
Autophagy,Complement System,COVID-19,Glucocorticoid Receptor,IL Receptor,Mitophagy

>  <Form> (191)
free base

>  <CAS> (191)
50-02-2

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

$$$$
Doxazosin mesylate.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (192)
192

>  <Formula> (192)
C24H29N5O8S

>  <MolWeight> (192)
547.58076

>  <Cat> (192)
S1324

>  <Name> (192)
Doxazosin Mesylate

>  <Synonyms> (192)
N/A

>  <Target> (192)
Adrenergic Receptor

>  <Form> (192)
Mesylate

>  <CAS> (192)
77883-43-3

>  <URL> (192)
http://selleckchem.com/products/Doxazosin-mesylate.html

$$$$
Etodolac.cdx
csChFnd80/04182514562D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.0927    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13  8  1  0  0  0  0
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M  END
>  <Mol_ID> (193)
193

>  <Formula> (193)
C17H21NO3

>  <MolWeight> (193)
287.35354

>  <Cat> (193)
S1328

>  <Name> (193)
Etodolac

>  <Synonyms> (193)
AY-24236

>  <Target> (193)
COX

>  <Form> (193)
free base

>  <CAS> (193)
41340-25-4

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

$$$$
Fluconazole.cdx
csChFnd80/04182514562D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.1000    5.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 13  1  0  0  0  0
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 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 18  1  0  0  0  0
M  END
>  <Mol_ID> (194)
194

>  <Formula> (194)
C13H12F2N6O

>  <MolWeight> (194)
306.2707864

>  <Cat> (194)
S1331

>  <Name> (194)
Fluconazole (UK 49858)

>  <Synonyms> (194)
Diflucan, Trican, Alfumet,UK 49858

>  <Target> (194)
Fungal,P450 (e.g. CYP17)

>  <Form> (194)
free base

>  <CAS> (194)
86386-73-4

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

$$$$
Flumazenil.cdx
csChFnd80/04182514562D

 22 24  0  0  0  0  0  0  0  0999 V2000
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 11  5  1  0  0  0  0
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  7 16  2  0  0  0  0
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 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (195)
195

>  <Formula> (195)
C15H14FN3O3

>  <MolWeight> (195)
303.2883632

>  <Cat> (195)
S1332

>  <Name> (195)
Flumazenil (RO 15-1788)

>  <Synonyms> (195)
RO 15-1788

>  <Target> (195)
GABA Receptor

>  <Form> (195)
free base

>  <CAS> (195)
78755-81-4

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

$$$$
Fluoxetine hydrochloride.cdx
csChFnd80/04182514562D

 23 23  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6742    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2232    2.7708    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 10 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 10  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (196)
196

>  <Formula> (196)
C17H19ClF3NO

>  <MolWeight> (196)
345.7870696

>  <Cat> (196)
S1333

>  <Name> (196)
Fluoxetine (Lilly 110140) HCl

>  <Synonyms> (196)
Prozac, Sarafem,LY-110140

>  <Target> (196)
5-HT Receptor

>  <Form> (196)
Hydrochloride

>  <CAS> (196)
56296-78-7

>  <URL> (196)
http://selleckchem.com/products/Fluoxetine-hydrochloride.html

$$$$
Flupirtine maleate.cdx
csChFnd80/04182514562D

 30 30  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    2.1049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    4.9122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    7.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    7.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5661    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.8968    4.7231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8902    3.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2425    4.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5279    2.3774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2359    3.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5882    3.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5781    2.4710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9505    4.8133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  1 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (197)
197

>  <Formula> (197)
C19H21FN4O6

>  <MolWeight> (197)
420.3916432

>  <Cat> (197)
S1334

>  <Name> (197)
Flupirtine maleate

>  <Synonyms> (197)
N/A

>  <Target> (197)
DNA/RNA Synthesis

>  <Form> (197)
Maleate

>  <CAS> (197)
75507-68-5

>  <URL> (197)
http://selleckchem.com/products/Flupirtine-maleate.html

$$$$
Gatifloxacin.cdx
csChFnd80/04182514562D

 27 30  0  0  0  0  0  0  0  0999 V2000
    4.8455    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.3951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4828    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1828    6.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7828    6.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.5951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4207    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
 12  2  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 15  1  0  0  0  0
  7 18  2  0  0  0  0
  8 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 11 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 11  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (198)
198

>  <Formula> (198)
C19H22FN3O4

>  <MolWeight> (198)
375.3940832

>  <Cat> (198)
S1340

>  <Name> (198)
Gatifloxacin

>  <Synonyms> (198)
AM-1155, CG5501, BMS-206584

>  <Target> (198)
Topoisomerase

>  <Form> (198)
free base

>  <CAS> (198)
112811-59-3

>  <URL> (198)
http://selleckchem.com/products/Gatifloxacin.html

$$$$
Genistein.cdx
csChFnd80/04182514562D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8993    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
  1 19  1  0  0  0  0
  5 20  1  0  0  0  0
M  END
>  <Mol_ID> (199)
199

>  <Formula> (199)
C15H10O5

>  <MolWeight> (199)
270.2369

>  <Cat> (199)
S1342

>  <Name> (199)
Genistein (NPI 031L)

>  <Synonyms> (199)
NPI 031L

>  <Target> (199)
EGFR,Topoisomerase

>  <Form> (199)
free base

>  <CAS> (199)
446-72-0

>  <URL> (199)
http://selleckchem.com/products/Genistein.html

$$$$
Ginkgolide B.cdx
csChFnd80/04182514562D

 32 37  0  0  0  0  0  0  0  0999 V2000
    5.2152    3.8048    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0028    4.5048    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.9241    2.4354    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5700    3.4217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    2.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4914    1.3523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1366    1.7354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1393    4.7574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 11  1  1  0  0  0  0
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 14  1  1  0  0  0  0
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 17 11  1  0  0  0  0
  7 18  2  0  0  0  0
  8 19  1  6  0  0  0
  4 20  1  6  0  0  0
  3 21  1  6  0  0  0
  2 22  1  1  0  0  0
 14 23  1  6  0  0  0
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 24 25  2  0  0  0  0
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 12 27  1  1  0  0  0
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 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 17 31  1  1  0  0  0
 16 32  2  0  0  0  0
M  END
>  <Mol_ID> (200)
200

>  <Formula> (200)
C20H24O10

>  <MolWeight> (200)
424.39856

>  <Cat> (200)
S1343

>  <Name> (200)
Ginkgolide B

>  <Synonyms> (200)
BN52021

>  <Target> (200)
PAFR

>  <Form> (200)
free base

>  <CAS> (200)
15291-77-7

>  <URL> (200)
http://selleckchem.com/products/Ginkgolide-B.html

$$$$
Glimepiride.cdx
csChFnd80/04182514562D

 34 36  0  0  0  0  0  0  0  0999 V2000
    6.5406    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5406    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7531    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1737    4.8951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2075    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7749    2.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    5.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 12 10  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  6  0  0  0
  7 19  2  0  0  0  0
  7 20  2  0  0  0  0
  2 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 21  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 22  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 27 32  1  0  0  0  0
 29 33  2  0  0  0  0
 23 34  2  0  0  0  0
M  END
>  <Mol_ID> (201)
201

>  <Formula> (201)
C24H34N4O5S

>  <MolWeight> (201)
490.61556

>  <Cat> (201)
S1344

>  <Name> (201)
Glimepiride

>  <Synonyms> (201)
HOE-490

>  <Target> (201)
Potassium Channel

>  <Form> (201)
free base

>  <CAS> (201)
93479-97-1

>  <URL> (201)
http://selleckchem.com/products/Glimepiride.html

$$$$
TG100-115.cdx
csChFnd80/04182514562D

 26 29  0  0  0  0  0  0  0  0999 V2000
    3.6331    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    5.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    7.6879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 13  1  0  0  0  0
 14 20  2  0  0  0  0
 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 14  1  0  0  0  0
 16 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (202)
202

>  <Formula> (202)
C18H14N6O2

>  <MolWeight> (202)
346.34276

>  <Cat> (202)
S1352

>  <Name> (202)
TG100-115

>  <Synonyms> (202)
N/A

>  <Target> (202)
PI3K

>  <Form> (202)
free base

>  <CAS> (202)
677297-51-7

>  <URL> (202)
http://selleckchem.com/products/TG100-115.html

$$$$
Lansoprazole.cdx
csChFnd80/04182514562D

 25 27  0  0  0  0  0  0  0  0999 V2000
    0.7000    5.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    2.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1694    4.1899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5240    2.1000    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    6.7322    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9404    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5240    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3653    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3653    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1529    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5735    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7818    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9900    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1982    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.0932    3.8663    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.8868    3.8663    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  2  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (203)
203

>  <Formula> (203)
C16H14F3N3O2S

>  <MolWeight> (203)
369.3614696

>  <Cat> (203)
S1354

>  <Name> (203)
Lansoprazole

>  <Synonyms> (203)
A-65006, AG-1749

>  <Target> (203)
ATPase,Proton Pump

>  <Form> (203)
free base

>  <CAS> (203)
103577-45-3

>  <URL> (203)
http://selleckchem.com/products/Lansoprazole.html

$$$$
Levetiracetam.cdx
csChFnd80/04182514562D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.5536    4.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5536    2.9176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8850    2.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7079    3.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8850    4.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.1377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  6 10  1  6  0  0  0
 10 11  1  0  0  0  0
  1 12  2  0  0  0  0
M  END
>  <Mol_ID> (204)
204

>  <Formula> (204)
C8H14N2O2

>  <MolWeight> (204)
170.20896

>  <Cat> (204)
S1356

>  <Name> (204)
Levetiracetam (UCB-L059)

>  <Synonyms> (204)
UCB-L059, SIB-S1

>  <Target> (204)
AChR,Calcium Channel

>  <Form> (204)
free base

>  <CAS> (204)
102767-28-2

>  <URL> (204)
http://selleckchem.com/products/Levetiracetam.html

$$$$
Loratadine(Alavert, Claritin).cdx
csChFnd80/04182514562D

 27 30  0  0  0  0  0  0  0  0999 V2000
    4.0577    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0577    4.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2701    4.1854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4826    4.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4826    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2701    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2701    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5315    8.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8430   10.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9701   11.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5701   11.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6972   10.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0088    8.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1808   10.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3594   10.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3332    9.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9825    8.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.2245    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (205)
205

>  <Formula> (205)
C22H23ClN2O2

>  <MolWeight> (205)
382.88322

>  <Cat> (205)
S1358

>  <Name> (205)
Loratadine (SCH29851)

>  <Synonyms> (205)
Alavert,Claritin,SCH29851

>  <Target> (205)
Histamine Receptor

>  <Form> (205)
free base

>  <CAS> (205)
79794-75-5

>  <URL> (205)
http://selleckchem.com/products/Loratadine.html

$$$$
mgcd265.cdx
csChFnd80/04182514562D

 36 40  0  0  0  0  0  0  0  0999 V2000
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   20.1399    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3524    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.7193    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5110    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3028    6.9903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5110    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6781    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 35 36  1  0  0  0  0
 33 29  1  0  0  0  0
M  END
>  <Mol_ID> (206)
206

>  <Formula> (206)
C26H20FN5O2S2

>  <MolWeight> (206)
517.5977032

>  <Cat> (206)
S1361

>  <Name> (206)
MGCD-265 analog

>  <Synonyms> (206)
N/A

>  <Target> (206)
c-Met,RON,Tie-2,VEGFR

>  <Form> (206)
free base

>  <CAS> (206)
875337-44-3

>  <URL> (206)
https://www.selleckchem.com/products/mgcd-265-analog.html

$$$$
ON-01910.cdx
csChFnd80/04182514562D

 32 32  0  0  0  0  0  0  0  0999 V2000
    6.0664    8.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6415    8.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
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  4  8  1  0  0  0  0
  2  9  1  0  0  0  0
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 13 14  2  0  0  0  0
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 29 30  1  0  0  0  0
 29 32  2  0  0  0  0
M  END
>  <Mol_ID> (207)
207

>  <Formula> (207)
C21H24NNaO8S

>  <MolWeight> (207)
473.47193

>  <Cat> (207)
S1362

>  <Name> (207)
Rigosertib (ON-01910)

>  <Synonyms> (207)
N/A

>  <Target> (207)
Akt,Apoptosis related,PI3K,PLK

>  <Form> (207)
Sodium Salt

>  <CAS> (207)
1225497-78-8

>  <URL> (207)
http://selleckchem.com/products/ON-01910.html

$$$$
EpothiloneB.cdx
csChFnd80/04182514562D

 35 37  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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 17 13  1  0  0  0  0
  6  2  1  0  0  0  0
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  2 35  1  6  0  0  0
M  END
>  <Mol_ID> (208)
208

>  <Formula> (208)
C27H41NO6S

>  <MolWeight> (208)
507.68254

>  <Cat> (208)
S1364

>  <Name> (208)
Patupilone (Epothilone B)

>  <Synonyms> (208)
EPO906

>  <Target> (208)
Microtubule Associated

>  <Form> (208)
free base

>  <CAS> (208)
152044-54-7

>  <URL> (208)
http://selleckchem.com/products/Epothilone-B.html

$$$$
CHIR-99021 (CT99021) hcl.cdx
csChFnd80/04182514562D

 33 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (209)
209

>  <Formula> (209)
C22H19Cl3N8

>  <MolWeight> (209)
501.79886

>  <Cat> (209)
S2924

>  <Name> (209)
Laduviglusib (CHIR-99021) HCl

>  <Synonyms> (209)
CT99021 HCl

>  <Target> (209)
Autophagy,GSK-3,Wnt/beta-catenin

>  <Form> (209)
Hydrochloride

>  <CAS> (209)
1797989-42-4

>  <URL> (209)
http://selleckchem.com/products/chir-99021-ct99021-hcl.html

$$$$
BMS707035.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (210)
210

>  <Formula> (210)
C17H19FN4O5S

>  <MolWeight> (210)
410.4199632

>  <Cat> (210)
S1366

>  <Name> (210)
BMS-707035

>  <Synonyms> (210)
N/A

>  <Target> (210)
Integrase

>  <Form> (210)
free base

>  <CAS> (210)
729607-74-3

>  <URL> (210)
http://selleckchem.com/products/BMS-707035.html

$$$$
Amonafide.cdx
csChFnd80/04182514562D

 21 23  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
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 10  1  2  0  0  0  0
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 13  7  1  0  0  0  0
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 11 21  2  0  0  0  0
M  END
>  <Mol_ID> (211)
211

>  <Formula> (211)
C16H17N3O2

>  <MolWeight> (211)
283.32508

>  <Cat> (211)
S1367

>  <Name> (211)
Amonafide

>  <Synonyms> (211)
NSC308847,AS1413

>  <Target> (211)
Topoisomerase

>  <Form> (211)
free base

>  <CAS> (211)
69408-81-7

>  <URL> (211)
http://selleckchem.com/products/Amonafide.html

$$$$
Acitretin.cdx
csChFnd80/04182514562D

 24 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (212)
212

>  <Formula> (212)
C21H26O3

>  <MolWeight> (212)
326.42934

>  <Cat> (212)
S1368

>  <Name> (212)
Acitretin

>  <Synonyms> (212)
Etretin, RO 10-1670

>  <Target> (212)
Retinoid Receptor

>  <Form> (212)
free base

>  <CAS> (212)
55079-83-9

>  <URL> (212)
http://selleckchem.com/products/Acitretin.html

$$$$
Gestodene.cdx
csChFnd80/04182514562D

 27 30  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (213)
213

>  <Formula> (213)
C21H26O2

>  <MolWeight> (213)
310.42994

>  <Cat> (213)
S1376

>  <Name> (213)
Gestodene

>  <Synonyms> (213)
SH B 331,WL 70

>  <Target> (213)
Estrogen/progestogen Receptor

>  <Form> (213)
free base

>  <CAS> (213)
60282-87-3

>  <URL> (213)
http://selleckchem.com/products/Gestodene.html

$$$$
Drospirenone.cdx
csChFnd80/04182514562D

 34 40  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    3.0674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4248    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.0274    7.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7204    7.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8394    6.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1975    7.8529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2704    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    1.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7771    4.5623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    6.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 11  8  1  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 12 16  1  0  0  0  0
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 18 13  1  0  0  0  0
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 19 17  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
  2 24  2  0  0  0  0
 21 25  2  0  0  0  0
  7 26  1  6  0  0  0
 10 27  1  6  0  0  0
  8 28  1  6  0  0  0
 12 29  1  6  0  0  0
 16 30  1  6  0  0  0
 17 31  1  6  0  0  0
  9 32  1  1  0  0  0
 13 33  1  1  0  0  0
  5 34  1  1  0  0  0
M  END
>  <Mol_ID> (214)
214

>  <Formula> (214)
C24H30O3

>  <MolWeight> (214)
366.4932

>  <Cat> (214)
S1377

>  <Name> (214)
Drospirenone

>  <Synonyms> (214)
ZK 3059

>  <Target> (214)
Estrogen/progestogen Receptor

>  <Form> (214)
free base

>  <CAS> (214)
67392-87-4

>  <URL> (214)
http://selleckchem.com/products/Drospirenone.html

$$$$
LOPINAVIR (lopinavir).cdx
csChFnd80/04182514562D

 46 49  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.8927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6742    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.2879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6742    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    8.3830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8867    9.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    8.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    6.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    6.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    6.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    8.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    9.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.9854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    9.0806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702   10.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826   11.1806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   11.1781    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2620   12.5733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   10.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   11.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   13.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   14.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   15.3733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   14.6733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   13.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   12.5757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
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  5  9  1  0  0  0  0
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 11 13  2  0  0  0  0
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 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
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 20 21  1  0  0  0  0
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 22 17  1  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 16 32  1  1  0  0  0
 24 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 37 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 37  1  0  0  0  0
 45 46  2  0  0  0  0
 36 34  1  6  0  0  0
M  END
>  <Mol_ID> (215)
215

>  <Formula> (215)
C37H48N4O5

>  <MolWeight> (215)
628.80082

>  <Cat> (215)
S1380

>  <Name> (215)
Lopinavir (ABT-378)

>  <Synonyms> (215)
ABT-378

>  <Target> (215)
COVID-19,HIV Protease

>  <Form> (215)
free base

>  <CAS> (215)
192725-17-0

>  <URL> (215)
http://selleckchem.com/products/Lopinavir.html

$$$$
Meropenem.cdx
csChFnd80/04182514562D

 26 28  0  0  0  0  0  0  0  0999 V2000
    8.6554    6.2206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6554    4.8157    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.0603    4.8157    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.0603    6.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3193    6.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4935    5.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3193    4.3815    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.0502    7.2105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0502    3.8257    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.6879    2.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4025    4.1881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8867    7.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8235    9.0266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5173    8.2772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0935    5.5181    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8867    3.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3935    4.3057    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9964    4.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7043    2.7847    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.9209    2.0822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9649    3.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253    2.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2927    3.0381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    0.8229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  1  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  2  1  0  0  0  0
  4  8  2  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 17  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (216)
216

>  <Formula> (216)
C17H25N3O5S

>  <MolWeight> (216)
383.4625

>  <Cat> (216)
S1381

>  <Name> (216)
Meropenem

>  <Synonyms> (216)
SM 7338

>  <Target> (216)
Antibiotics

>  <Form> (216)
free base

>  <CAS> (216)
96036-03-2

>  <URL> (216)
http://selleckchem.com/products/Meropenem.html

$$$$
Mianserin hydrochloride.cdx
csChFnd80/04182514562D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.7824    2.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1347    1.9510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2611    2.7824    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.3135    4.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2523    5.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8767    4.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2225    3.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8313    3.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5598    1.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9510    1.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2914    0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7011    0.8313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5443    2.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6134    6.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5922    4.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7484    6.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9610    6.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9798    0.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7178    2.8043    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  1  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  1  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  3  1  0  0  0  0
  5 16  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  2  0  0  0  0
 16 19  2  0  0  0  0
 19 18  1  0  0  0  0
 14 20  1  0  0  0  0
M  END
>  <Mol_ID> (217)
217

>  <Formula> (217)
C18H21ClN2

>  <MolWeight> (217)
300.82574

>  <Cat> (217)
S1382

>  <Name> (217)
Mianserin HCl

>  <Synonyms> (217)
Bolvidon, Norval, Tolvon,ORG GB-94 HCl,Mianserin hydrochloride

>  <Target> (217)
Histamine Receptor

>  <Form> (217)
Hydrochloride

>  <CAS> (217)
21535-47-7

>  <URL> (217)
http://selleckchem.com/products/mianserin-hydrochloride.html

$$$$
Nafamostat mesylate.cdx
csChFnd80/04182514562D

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   10.4757    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (218)
218

>  <Formula> (218)
C21H25N5O8S2

>  <MolWeight> (218)
539.5819

>  <Cat> (218)
S1386

>  <Name> (218)
Nafamostat mesilate (FUT-175)

>  <Synonyms> (218)
Futhan, FUT-175

>  <Target> (218)
Apoptosis related,COVID-19,SARS-CoV,Serine Protease

>  <Form> (218)
Dimesylate

>  <CAS> (218)
82956-11-4

>  <URL> (218)
http://selleckchem.com/products/Nafamostat-mesylate.html

$$$$
Naftopidil.cdx
csChFnd80/04182514562D

 31 32  0  0  0  0  0  0  0  0999 V2000
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  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
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 10  3  1  0  0  0  0
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 11 12  1  0  0  0  0
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 21 15  1  0  0  0  0
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 27 22  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (219)
219

>  <Formula> (219)
C24H30Cl2N2O3

>  <MolWeight> (219)
465.4126

>  <Cat> (219)
S1387

>  <Name> (219)
Naftopidil DiHCl

>  <Synonyms> (219)
Flivas, KT-611, Avishot,BM-15275

>  <Target> (219)
Adrenergic Receptor

>  <Form> (219)
Dihydrochloride

>  <CAS> (219)
57149-08-3

>  <URL> (219)
http://selleckchem.com/products/Naftopidil-Dihydrochloride.html

$$$$
Omeprazole.cdx
csChFnd80/04182514562D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4860    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2811    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6763    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
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 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (220)
220

>  <Formula> (220)
C17H19N3O3S

>  <MolWeight> (220)
345.41606

>  <Cat> (220)
S1389

>  <Name> (220)
Omeprazole

>  <Synonyms> (220)
N/A

>  <Target> (220)
ATPase,Autophagy,Proton Pump

>  <Form> (220)
free base

>  <CAS> (220)
73590-58-6

>  <URL> (220)
http://selleckchem.com/products/Omeprazole.html

$$$$
Ondansetron hydrochloride.cdx
csChFnd80/04182514562D

 23 25  0  0  0  0  0  0  0  0999 V2000
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13  9  1  0  0  0  0
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 14 15  1  0  0  0  0
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 18 19  2  0  0  0  0
 19 15  1  0  0  0  0
 13 20  2  0  0  0  0
  7 21  1  0  0  0  0
 16 22  1  0  0  0  0
M  END
>  <Mol_ID> (221)
221

>  <Formula> (221)
C18H20ClN3O

>  <MolWeight> (221)
329.8239

>  <Cat> (221)
S1390

>  <Name> (221)
Ondansetron HCl

>  <Synonyms> (221)
Ondemet, Emeset, Emetron,GR 38032F,SN 307

>  <Target> (221)
5-HT Receptor

>  <Form> (221)
Hydrochloride

>  <CAS> (221)
99614-01-4

>  <URL> (221)
http://selleckchem.com/products/Ondansetron-hydrochloride.html

$$$$
Pelitinib.cdx
csChFnd80/04182514562D

 33 35  0  0  0  0  0  0  0  0999 V2000
    8.4576    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6700    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0949    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5156    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2494    9.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4576   10.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    5.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    7.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.9362    1.3976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 17 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
  7 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 28 32  1  0  0  0  0
 29 33  1  0  0  0  0
 11 12  3  0  0  0  0
M  END
>  <Mol_ID> (222)
222

>  <Formula> (222)
C24H23ClFN5O2

>  <MolWeight> (222)
467.9231232

>  <Cat> (222)
S1392

>  <Name> (222)
Pelitinib (EKB-569)

>  <Synonyms> (222)
N/A

>  <Target> (222)
EGFR,MEK,Src

>  <Form> (222)
free base

>  <CAS> (222)
257933-82-7

>  <URL> (222)
http://selleckchem.com/products/Pelitinib.html

$$$$
Pizotifen malate.cdx
csChFnd80/04182514562D

 30 32  0  0  0  0  0  0  0  0999 V2000
    4.0330    5.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2455    6.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4541    7.6590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5019    8.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1058    8.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3171    7.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7298    6.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9522    7.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4127    5.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7776    5.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4976    5.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4801    6.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8352    7.8884    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1373    4.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9805    3.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0852    1.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3465    1.3912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5033    2.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3986    3.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4508    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2259    3.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2259    2.5533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0177    4.6460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4383    4.6484    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.6466    3.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8548    4.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8548    6.0436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0630    3.9509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4383    6.0436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  1  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  3  1  0  0  0  0
  1 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 30  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (223)
223

>  <Formula> (223)
C23H27NO5S

>  <MolWeight> (223)
429.52918

>  <Cat> (223)
S1394

>  <Name> (223)
Pizotifen Malate

>  <Synonyms> (223)
Sandomigran, pizotyline,BC-105

>  <Target> (223)
5-HT Receptor

>  <Form> (223)
Malate

>  <CAS> (223)
5189-11-7

>  <URL> (223)
http://selleckchem.com/products/Pizotifen-malate.html

$$$$
resveratrol.cdx
csChFnd80/04182514562D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.3476    3.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099    2.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0622    1.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522    2.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6898    4.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3376    4.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3998    2.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3863    3.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7339    3.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0963    1.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4486    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4385    2.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0762    3.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7239    4.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0627    4.6764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8096    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
>  <Mol_ID> (224)
224

>  <Formula> (224)
C14H12O3

>  <MolWeight> (224)
228.24328

>  <Cat> (224)
S1396

>  <Name> (224)
Resveratrol (SRT501)

>  <Synonyms> (224)
trans-Resveratrol,SRT501

>  <Target> (224)
AMPK,Apoptosis related,Autophagy,COX,ERK,I¦ÊB/IKK,JNK,Lipoxygenase,Mitophagy,Sirtuin,Src,STAT

>  <Form> (224)
free base

>  <CAS> (224)
501-36-0

>  <URL> (224)
http://selleckchem.com/products/Resveratrol.html

$$$$
Rocuronium bromide.cdx
csChFnd80/04182514562D

 43 47  0  0  0  0  0  0  0  0999 V2000
    3.6331    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6953    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6953    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0268    3.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8497    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0268    5.3326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2448    4.2000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.4579    6.6595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8411    6.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5243    7.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9555    9.0231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1597    7.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0677    3.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3992    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3992    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0677    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6114    2.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3713    1.7869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7379    0.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5368    6.5177    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  1  0  0  0
 17 19  1  1  0  0  0
 12 20  1  1  0  0  0
  9 21  1  1  0  0  0
  5 22  1  1  0  0  0
  1 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
  2 29  1  6  0  0  0
  4 30  1  6  0  0  0
 10 31  1  6  0  0  0
 11 32  1  6  0  0  0
 19 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 18 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 18  1  0  0  0  0
 18 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
M  END
>  <Mol_ID> (225)
225

>  <Formula> (225)
C32H53BrN2O4

>  <MolWeight> (225)
609.67822

>  <Cat> (225)
S1397

>  <Name> (225)
Rocuronium Bromide

>  <Synonyms> (225)
ORG 9426

>  <Target> (225)
AChR

>  <Form> (225)
Bromide

>  <CAS> (225)
119302-91-9

>  <URL> (225)
http://selleckchem.com/products/Rocuronium-bromide.html

$$$$

csChFnd80/04182514562D

 43 43  0  0  0  0  0  0  0  0999 V2000
    2.8000   -7.6238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   -9.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0167   -9.7311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2333   -9.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2333   -7.6238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0167   -6.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5694   -9.4628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3952   -8.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5694   -7.1897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0167   -5.5214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0021  -10.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3715  -11.0854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3649  -10.0920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7691  -12.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7172  -10.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7071   -9.4644    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (226)
226

>  <Formula> (226)
C23H34N5O14P

>  <MolWeight> (226)
635.514921

>  <Cat> (226)
S1400

>  <Name> (226)
Tenofovir (GS 1278) Disoproxil Fumarate

>  <Synonyms> (226)
Tenofovir DF,GS-1278 Disoproxil Fumarate

>  <Target> (226)
HIV,Reverse Transcriptase

>  <Form> (226)
Fumarate

>  <CAS> (226)
202138-50-9

>  <URL> (226)
http://selleckchem.com/products/Tenofovir-Disoproxil-Fumarate.html

$$$$
Tenofovir(PMPA).cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (227)
227

>  <Formula> (227)
C9H14N5O4P

>  <MolWeight> (227)
287.212321

>  <Cat> (227)
S1401

>  <Name> (227)
Tenofovir

>  <Synonyms> (227)
GS-1278

>  <Target> (227)
Antiviral,COVID-19,Reverse Transcriptase

>  <Form> (227)
free base

>  <CAS> (227)
147127-20-6

>  <URL> (227)
http://selleckchem.com/products/Tenofovir.html

$$$$
S1130.cdx
csChFnd80/04182514562D

 28 30  0  0  0  0  0  0  0  0999 V2000
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 10  2  1  0  0  0  0
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 22  9  1  0  0  0  0
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M  END
>  <Mol_ID> (228)
228

>  <Formula> (228)
C20H19BrN4O3

>  <MolWeight> (228)
443.29386

>  <Cat> (228)
S1130

>  <Name> (228)
Sepantronium Bromide

>  <Synonyms> (228)
YM155

>  <Target> (228)
Autophagy,IAP,Survivin

>  <Form> (228)
Bromide

>  <CAS> (228)
781661-94-7

>  <URL> (228)
http://selleckchem.com/products/YM155.html

$$$$
Tigecycline.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (229)
229

>  <Formula> (229)
C29H39N5O8

>  <MolWeight> (229)
585.64866

>  <Cat> (229)
S1403

>  <Name> (229)
Tigecycline (GAR-936)

>  <Synonyms> (229)
Tygacil, GAR-936, WAY-GAR-936, TBG-MINO

>  <Target> (229)
Antineoplastic and Immunosuppressive Antibiotics,Autophagy,Bacterial

>  <Form> (229)
free base

>  <CAS> (229)
220620-09-7

>  <URL> (229)
http://selleckchem.com/products/Tigecycline.html

$$$$
Trilostane.cdx
csChFnd80/04182514562D

 28 32  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (230)
230

>  <Formula> (230)
C20H27NO3

>  <MolWeight> (230)
329.43328

>  <Cat> (230)
S1404

>  <Name> (230)
Trilostane

>  <Synonyms> (230)
WIN 24540

>  <Target> (230)
Dehydrogenase

>  <Form> (230)
free base

>  <CAS> (230)
13647-35-3

>  <URL> (230)
http://selleckchem.com/products/Trilostane.html

$$$$
Vecuronium Bromide.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (231)
231

>  <Formula> (231)
C34H57BrN2O4

>  <MolWeight> (231)
637.73138

>  <Cat> (231)
S1405

>  <Name> (231)
Vecuronium Bromide

>  <Synonyms> (231)
ORG NC45

>  <Target> (231)
AChR

>  <Form> (231)
Bromide

>  <CAS> (231)
50700-72-6

>  <URL> (231)
http://selleckchem.com/products/Vecuronium-Bromide.html

$$$$
bimatoprost.cdx
csChFnd80/04182514562D

 30 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (232)
232

>  <Formula> (232)
C25H37NO4

>  <MolWeight> (232)
415.56558

>  <Cat> (232)
S1407

>  <Name> (232)
Bimatoprost

>  <Synonyms> (232)
AGN 192024

>  <Target> (232)
Prostaglandin Receptor

>  <Form> (232)
free base

>  <CAS> (232)
155206-00-1

>  <URL> (232)
http://selleckchem.com/products/Bimatoprost.html

$$$$
Linezolid.cdx
csChFnd80/04182514562D

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 10 11  1  0  0  0  0
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 13  8  1  0  0  0  0
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M  END
>  <Mol_ID> (233)
233

>  <Formula> (233)
C16H20FN3O4

>  <MolWeight> (233)
337.3461032

>  <Cat> (233)
S1408

>  <Name> (233)
Linezolid (PNU-100766)

>  <Synonyms> (233)
Zyvoxid, Zyvoxam,PNU-100766

>  <Target> (233)
Antibiotics

>  <Form> (233)
free base

>  <CAS> (233)
165800-03-3

>  <URL> (233)
http://selleckchem.com/products/Linezolid(Zyvox).html

$$$$
Alfuzosin HCl.cdx
csChFnd80/04182514562D

 29 30  0  0  0  0  0  0  0  0999 V2000
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    4.8455    5.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.2521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.3521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.0497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.2545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    3.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.4472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.2545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    3.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    3.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    3.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    3.2545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    3.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    3.2545    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4786    1.8594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    5.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0903    1.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4884    1.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9901    3.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9021    4.0170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3887    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 16 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 22  1  0  0  0  0
M  END
>  <Mol_ID> (234)
234

>  <Formula> (234)
C19H28ClN5O4

>  <MolWeight> (234)
425.90972

>  <Cat> (234)
S1409

>  <Name> (234)
Alfuzosin HCl

>  <Synonyms> (234)
SL 77499 HCl

>  <Target> (234)
Adrenergic Receptor

>  <Form> (234)
Hydrochloride

>  <CAS> (234)
81403-68-1

>  <URL> (234)
http://selleckchem.com/products/Alfuzosin-hydrochloride.html

$$$$
Clopidogrel bisulfate.cdx
csChFnd80/04182514562D

 26 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5977    0.2674    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4206    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5977    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0495    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4392    4.1665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8392    4.1665    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.2392    4.1665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8392    5.5665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8392    2.7665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  8  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
  7 18  1  1  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  2  0  0  0  0
M  END
>  <Mol_ID> (235)
235

>  <Formula> (235)
C16H18ClNO6S2

>  <MolWeight> (235)
419.90022

>  <Cat> (235)
S1415

>  <Name> (235)
Clopidogrel (SR-25990C) Bisulfate

>  <Synonyms> (235)
SR-25990C, Clopidogrel hydrogen sulfate, Iscover, Plavix

>  <Target> (235)
P2 Receptor

>  <Form> (235)
Bisulfate

>  <CAS> (235)
120202-66-6

>  <URL> (235)
http://selleckchem.com/products/Clopidogrel-bisulfate.html

$$$$
5-Aminolevulinic acid hydrochloride.cdx
csChFnd80/04182514562D

 10  8  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9360    1.8512    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  2  0  0  0  0
  6  9  2  0  0  0  0
M  END
>  <Mol_ID> (236)
236

>  <Formula> (236)
C5H10ClNO3

>  <MolWeight> (236)
167.5908

>  <Cat> (236)
S2553

>  <Name> (236)
5-Aminolevulinic acid HCl

>  <Synonyms> (236)
5-ALA hydrochloride

>  <Target> (236)
Others

>  <Form> (236)
Hydrochloride

>  <CAS> (236)
5451-09-2

>  <URL> (236)
http://selleckchem.com/products/5-Aminolevulinic-acid-hydrochloride.html

$$$$
Ranolazine dihydrochloride.cdx
csChFnd80/04182514562D

 33 33  0  0  0  0  0  0  0  0999 V2000
    4.1915    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1915    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4039    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6163    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6163    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4039    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9832    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8246    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4039    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6121    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6121    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8203    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0286    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0286    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2410    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2410    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6617    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8699    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.0823    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2948    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2948    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0823    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8699    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5072    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7196    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7196    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5072    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5072    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2990    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0878    3.4964    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.6878    3.4964    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 23  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (237)
237

>  <Formula> (237)
C24H35Cl2N3O4

>  <MolWeight> (237)
500.4584

>  <Cat> (237)
S1425

>  <Name> (237)
Ranolazine 2HCl

>  <Synonyms> (237)
RS-43285,RS 43285-193,Ranexa, renolazine,Ranolazine dihydrochloride

>  <Target> (237)
Calcium Channel

>  <Form> (237)
Dihydrochloride

>  <CAS> (237)
95635-56-6

>  <URL> (237)
http://selleckchem.com/products/Ranolazine-dihydrochloride.html

$$$$
Repaglinide.cdx
csChFnd80/04182514562D

 33 35  0  0  0  0  0  0  0  0999 V2000
    3.6247    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    3.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0907    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2549    8.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9026    8.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5402    6.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5302    5.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
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 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
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M  END
>  <Mol_ID> (238)
238

>  <Formula> (238)
C27H36N2O4

>  <MolWeight> (238)
452.58574

>  <Cat> (238)
S1426

>  <Name> (238)
Repaglinide

>  <Synonyms> (238)
AG-EE 623 ZW

>  <Target> (238)
Potassium Channel

>  <Form> (238)
free base

>  <CAS> (238)
135062-02-1

>  <URL> (238)
http://selleckchem.com/products/Repaglinide.html

$$$$
Rolipram.cdx
csChFnd80/04182514562D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.7761    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (239)
239

>  <Formula> (239)
C16H21NO3

>  <MolWeight> (239)
275.34284

>  <Cat> (239)
S1430

>  <Name> (239)
Rolipram (ZK-62711)

>  <Synonyms> (239)
ZK-62711, SB 95952

>  <Target> (239)
PDE

>  <Form> (239)
free base

>  <CAS> (239)
61413-54-5

>  <URL> (239)
http://selleckchem.com/products/Rolipram.html

$$$$
Sildenafil citrate.cdx
csChFnd80/04182514562D

 46 48  0  0  0  0  0  0  0  0999 V2000
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 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
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 40 41  1  0  0  0  0
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 43 45  2  0  0  0  0
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M  END
>  <Mol_ID> (240)
240

>  <Formula> (240)
C28H38N6O11S

>  <MolWeight> (240)
666.69992

>  <Cat> (240)
S1431

>  <Name> (240)
Sildenafil Citrate

>  <Synonyms> (240)
N/A

>  <Target> (240)
PDE

>  <Form> (240)
Citrate

>  <CAS> (240)
171599-83-0

>  <URL> (240)
http://selleckchem.com/products/Sildenafil-citrate.html

$$$$

csChFnd80/04182514562D

 28 28  0  0  0  0  0  0  0  0999 V2000
    7.6498   -7.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4193   -9.0677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (241)
241

>  <Formula> (241)
C18H27N3O6S

>  <MolWeight> (241)
413.48848

>  <Cat> (241)
S1432

>  <Name> (241)
Sumatriptan Succinate

>  <Synonyms> (241)
GR 43175

>  <Target> (241)
5-HT Receptor

>  <Form> (241)
Succinate

>  <CAS> (241)
103628-48-4

>  <URL> (241)
http://selleckchem.com/products/Sumatriptan-succinate.html

$$$$
Topiramate.cdx
csChFnd80/04182514562D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.7240    3.0357    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (242)
242

>  <Formula> (242)
C12H21NO8S

>  <MolWeight> (242)
339.36204

>  <Cat> (242)
S1438

>  <Name> (242)
Topiramate

>  <Synonyms> (242)
MCN 4853, RWJ 17021

>  <Target> (242)
Carbonic Anhydrase

>  <Form> (242)
free base

>  <CAS> (242)
97240-79-4

>  <URL> (242)
http://selleckchem.com/products/Topiramate.html

$$$$
Tranilast.cdx
csChFnd80/04182514562D

 24 25  0  0  0  0  0  0  0  0999 V2000
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    2.8024    3.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9073    4.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3073    4.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0073    6.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4073    6.0706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3073    7.2831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1073    4.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4049    3.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1073    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5122    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2146    3.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5122    4.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2122    6.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6122    6.0706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5122    7.2831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1024    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7024    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
  1 21  1  0  0  0  0
 21 22  1  0  0  0  0
  2 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (243)
243

>  <Formula> (243)
C18H17NO5

>  <MolWeight> (243)
327.33128

>  <Cat> (243)
S1439

>  <Name> (243)
Tranilast (SB 252218)

>  <Synonyms> (243)
SB 252218, MK-341, Rizaben, MK 341, Tranpro

>  <Target> (243)
Immunology & Inflammation related

>  <Form> (243)
free base

>  <CAS> (243)
53902-12-8

>  <URL> (243)
http://selleckchem.com/products/Tranilast.html

$$$$
Venlafaxine hydrochloride.cdx
csChFnd80/04182514562D

 21 21  0  0  0  0  0  0  0  0999 V2000
    2.0115    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0115    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2240    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4364    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4364    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2240    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2240    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.4322    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0157    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4322    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0157    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2240    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8075    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6446    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8571    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8571    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6446    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4322    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0653    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0653    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2358    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 10  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (244)
244

>  <Formula> (244)
C17H28ClNO2

>  <MolWeight> (244)
313.86272

>  <Cat> (244)
S1441

>  <Name> (244)
Venlafaxine HCl

>  <Synonyms> (244)
Wy 453 HCl

>  <Target> (244)
Serotonin Transporter

>  <Form> (244)
Hydrochloride

>  <CAS> (244)
99300-78-4

>  <URL> (244)
http://selleckchem.com/products/Venlafaxine-hydrochloride.html

$$$$
Voriconazole.cdx
csChFnd80/04182514562D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.8000    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    4.8413    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    4.8413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1000    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    4.8413    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8903    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8903    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1903    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8903    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9879    4.8413    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599    6.1936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    7.2578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1899    7.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810    8.7735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2685    9.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2281    8.5367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  1  0  0  0
  5 13  1  0  0  0  0
 11 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 11  1  0  0  0  0
 18 19  1  0  0  0  0
  8 20  1  6  0  0  0
  9 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 21  1  0  0  0  0
M  END
>  <Mol_ID> (245)
245

>  <Formula> (245)
C16H14F3N5O

>  <MolWeight> (245)
349.3104696

>  <Cat> (245)
S1442

>  <Name> (245)
Voriconazole (UK-109496)

>  <Synonyms> (245)
Vfend,UK-109496

>  <Target> (245)
Fungal,P450 (e.g. CYP17)

>  <Form> (245)
free base

>  <CAS> (245)
137234-62-9

>  <URL> (245)
http://selleckchem.com/products/Voriconazole.html

$$$$
Zileuton.cdx
csChFnd80/04182514562D

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.6720    2.6082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6720    0.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    3.8165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0671    2.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7647    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7647    3.8165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
>  <Mol_ID> (246)
246

>  <Formula> (246)
C11H12N2O2S

>  <MolWeight> (246)
236.29018

>  <Cat> (246)
S1443

>  <Name> (246)
Zileuton (A-64077)

>  <Synonyms> (246)
A-64077, Abbott 64077, ZYFLO

>  <Target> (246)
Apoptosis related,Ferroptosis,Lipoxygenase

>  <Form> (246)
free base

>  <CAS> (246)
111406-87-2

>  <URL> (246)
http://selleckchem.com/products/Zileuton.html

$$$$
Ziprasidone hydrochloride.cdx
csChFnd80/04182514562D

 29 32  0  0  0  0  0  0  0  0999 V2000
   13.3575    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0575    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4575    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1575    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4575    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0575    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8901    3.7563    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.7575    4.5792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6248    3.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2934    4.1890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0023    5.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6708    5.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6304    5.0542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9215    3.6848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2530    3.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2989    5.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3090    4.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9567    4.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5943    6.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2420    6.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2521    5.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6144    4.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9667    3.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8540    5.6572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    4.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4403    3.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5843    7.2015    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8534    7.9112    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 18  2  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 22  1  0  0  0  0
 19 27  1  0  0  0  0
 25 28  2  0  0  0  0
M  END
>  <Mol_ID> (247)
247

>  <Formula> (247)
C21H22Cl2N4OS

>  <MolWeight> (247)
449.39658

>  <Cat> (247)
S1444

>  <Name> (247)
Ziprasidone HCl

>  <Synonyms> (247)
CP-88059

>  <Target> (247)
5-HT Receptor,Dopamine Receptor

>  <Form> (247)
Hydrochloride

>  <CAS> (247)
122883-93-6

>  <URL> (247)
http://selleckchem.com/products/Ziprasidone-hydrochloride.html

$$$$
Zonisamide.cdx
csChFnd80/04182514562D

 14 15  0  0  0  0  0  0  0  0999 V2000
    4.7698    1.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4698    0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8698    0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5698    1.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8698    2.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4698    2.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5331    3.8165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2541    3.2470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4004    1.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3636    0.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368    1.3523    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6744    2.7046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3991    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  1  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  2  0  0  0  0
M  END
>  <Mol_ID> (248)
248

>  <Formula> (248)
C8H8N2O3S

>  <MolWeight> (248)
212.22572

>  <Cat> (248)
S1445

>  <Name> (248)
Zonisamide

>  <Synonyms> (248)
Zonegran,CI-912,AD 810

>  <Target> (248)
Sodium Channel

>  <Form> (248)
free base

>  <CAS> (248)
68291-97-4

>  <URL> (248)
http://selleckchem.com/products/Zonisamide.html

$$$$
Ispinesib, SB-715992.cdx
csChFnd80/04182514562D

 37 40  0  0  0  0  0  0  0  0999 V2000
    6.0538   13.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   12.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   11.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   12.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   13.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   14.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   10.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    9.7806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   10.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   11.8757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    9.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6830    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    7.6830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    9.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    7.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.1024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 11  1  0  0  0  0
 17 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  1  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 27  1  0  0  0  0
 31 34  1  0  0  0  0
 25 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
>  <Mol_ID> (249)
249

>  <Formula> (249)
C30H33ClN4O2

>  <MolWeight> (249)
517.06162

>  <Cat> (249)
S1452

>  <Name> (249)
Ispinesib (SB-715992)

>  <Synonyms> (249)
CK0238273

>  <Target> (249)
Apoptosis related,Kinesin

>  <Form> (249)
free base

>  <CAS> (249)
336113-53-2

>  <URL> (249)
http://selleckchem.com/products/Ispinesib-mesilate(SB-715992).html

$$$$
Tipifarnib.cdx
csChFnd80/04182514562D

 34 38  0  0  0  0  0  0  0  0999 V2000
    2.2115    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    5.5903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2157    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    7.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    7.9713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0571    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8488    1.3951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
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  8 10  1  0  0  0  0
  8 11  1  1  0  0  0
  9 12  2  0  0  0  0
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 21 25  1  0  0  0  0
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 32 25  1  0  0  0  0
 15 33  1  0  0  0  0
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M  END
>  <Mol_ID> (250)
250

>  <Formula> (250)
C27H22Cl2N4O

>  <MolWeight> (250)
489.39578

>  <Cat> (250)
S1453

>  <Name> (250)
Tipifarnib (R115777)

>  <Synonyms> (250)
IND 58359

>  <Target> (250)
FTase,Transferase

>  <Form> (250)
free base

>  <CAS> (250)
192185-72-1

>  <URL> (250)
http://selleckchem.com/products/Tipifarnib(R115777).html

$$$$
PHA-6806320.cdx
csChFnd80/04182514562D

 37 41  0  0  0  0  0  0  0  0999 V2000
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    3.5297   11.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3957   10.5432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (251)
251

>  <Formula> (251)
C28H35N7O2

>  <MolWeight> (251)
501.6232

>  <Cat> (251)
S1454

>  <Name> (251)
PHA-680632

>  <Synonyms> (251)
N/A

>  <Target> (251)
Aurora Kinase

>  <Form> (251)
free base

>  <CAS> (251)
398493-79-3

>  <URL> (251)
http://selleckchem.com/products/PHA-680632.html

$$$$
SB207499.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (252)
252

>  <Formula> (252)
C20H25NO4

>  <MolWeight> (252)
343.4168

>  <Cat> (252)
S1455

>  <Name> (252)
Cilomilast

>  <Synonyms> (252)
SB-207499

>  <Target> (252)
PDE

>  <Form> (252)
free base

>  <CAS> (252)
153259-65-5

>  <URL> (252)
http://selleckchem.com/products/Cilomilast(SB-207499).html

$$$$
untitled.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (253)
253

>  <Formula> (253)
C19H16N6O4S

>  <MolWeight> (253)
424.43314

>  <Cat> (253)
S1456

>  <Name> (253)
Zibotentan (ZD4054)

>  <Synonyms> (253)
N/A

>  <Target> (253)
Endothelin Receptor

>  <Form> (253)
free base

>  <CAS> (253)
186497-07-4

>  <URL> (253)
http://selleckchem.com/products/Zibotentan(ZD4054).html

$$$$
sp600125.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (254)
254

>  <Formula> (254)
C14H8N2O

>  <MolWeight> (254)
220.22612

>  <Cat> (254)
S1460

>  <Name> (254)
SP600125

>  <Synonyms> (254)
Nsc75890

>  <Target> (254)
Apoptosis related,Aurora Kinase,Autophagy,FLT3,JNK,Serine/threonin kinase,Trk receptor

>  <Form> (254)
free base

>  <CAS> (254)
129-56-6

>  <URL> (254)
http://selleckchem.com/products/SP600125.html

$$$$
FG-4592.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (255)
255

>  <Formula> (255)
C19H16N2O5

>  <MolWeight> (255)
352.34074

>  <Cat> (255)
S1007

>  <Name> (255)
Roxadustat (FG-4592)

>  <Synonyms> (255)
ASP1517

>  <Target> (255)
Ferroptosis,HIF

>  <Form> (255)
free base

>  <CAS> (255)
808118-40-3

>  <URL> (255)
http://selleckchem.com/products/fg-4592.html

$$$$
Doxercalciferol.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (256)
256

>  <Formula> (256)
C28H44O2

>  <MolWeight> (256)
412.64776

>  <Cat> (256)
S1467

>  <Name> (256)
Doxercalciferol

>  <Synonyms> (256)
1¦Á-hydroxyvitamin D2

>  <Target> (256)
Vitamin

>  <Form> (256)
free base

>  <CAS> (256)
54573-75-0

>  <URL> (256)
http://selleckchem.com/products/Doxercalciferol(Hectorol).html

$$$$
Alfacalcidol.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (257)
257

>  <Formula> (257)
C27H44O2

>  <MolWeight> (257)
400.63706

>  <Cat> (257)
S1468

>  <Name> (257)
Alfacalcidol

>  <Synonyms> (257)
1-hydroxycholecalciferol

>  <Target> (257)
Vitamin

>  <Form> (257)
free base

>  <CAS> (257)
41294-56-8

>  <URL> (257)
http://selleckchem.com/products/Alfacalcidol.html

$$$$
Moxifloxacin hydrochloride.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (258)
258

>  <Formula> (258)
C21H25ClFN3O4

>  <MolWeight> (258)
437.8923032

>  <Cat> (258)
S1465

>  <Name> (258)
Moxifloxacin (BAY12-8039) HCl

>  <Synonyms> (258)
Avelox, Avalox,BAY12-8039 HCl

>  <Target> (258)
Topoisomerase

>  <Form> (258)
Hydrochloride

>  <CAS> (258)
186826-86-8

>  <URL> (258)
https://www.selleckchem.com/products/Moxifloxacin-hcl.html

$$$$
TSU-68 (SU6668).cdx
csChFnd80/04182514562D

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>  <Mol_ID> (259)
259

>  <Formula> (259)
C18H18N2O3

>  <MolWeight> (259)
310.34712

>  <Cat> (259)
S1470

>  <Name> (259)
Orantinib (SU6668)

>  <Synonyms> (259)
TSU-68

>  <Target> (259)
PDGFR

>  <Form> (259)
free base

>  <CAS> (259)
252916-29-3

>  <URL> (259)
http://selleckchem.com/products/TSU-68(SU6668).html

$$$$
FCE28073.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (260)
260

>  <Formula> (260)
C18H23FN2O5S

>  <MolWeight> (260)
398.4490232

>  <Cat> (260)
S1472

>  <Name> (260)
Safinamide Mesylate

>  <Synonyms> (260)
PNU-151774E,FCE28073

>  <Target> (260)
MAO

>  <Form> (260)
Mesylate

>  <CAS> (260)
202825-46-5

>  <URL> (260)
http://selleckchem.com/products/Safinamide-mesilate.html

$$$$
AS-703026.cdx
csChFnd80/04182514562D

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261

>  <Formula> (261)
C15H15FIN3O3

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Pimasertib (AS-703026)

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MEK

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free base

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1236699-92-5

>  <URL> (261)
http://selleckchem.com/products/AS703026.html

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262

>  <Formula> (262)
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Lomibuvir (VX-222)

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VCH-222

>  <Target> (262)
HCV Protease

>  <Form> (262)
free base

>  <CAS> (262)
1026785-59-0

>  <URL> (262)
http://selleckchem.com/products/VX-222.html

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263

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C32H34Cl3F2N3O2

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Zosuquidar (LY335979) 3HCl

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RS 33295-198 (D06387) 3HCl

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P-gp

>  <Form> (263)
Trihydrochlorid

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167465-36-3

>  <URL> (263)
http://selleckchem.com/products/LY335979.html

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M  END
>  <Mol_ID> (264)
264

>  <Formula> (264)
C40H50N8O6

>  <MolWeight> (264)
738.875

>  <Cat> (264)
S1482

>  <Name> (264)
Daclatasvir (BMS-790052)

>  <Synonyms> (264)
EBP883

>  <Target> (264)
HCV Protease

>  <Form> (264)
free base

>  <CAS> (264)
1009119-64-5

>  <URL> (264)
http://selleckchem.com/products/BMS-790052.html

$$$$
Iloperidone.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (265)
265

>  <Formula> (265)
C24H27FN2O4

>  <MolWeight> (265)
426.4805832

>  <Cat> (265)
S1483

>  <Name> (265)
Iloperidone

>  <Synonyms> (265)
HP873

>  <Target> (265)
5-HT Receptor

>  <Form> (265)
free base

>  <CAS> (265)
133454-47-4

>  <URL> (265)
http://selleckchem.com/products/Iloperidone(Fanapt).html

$$$$
HMN-214.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (266)
266

>  <Formula> (266)
C22H20N2O5S

>  <MolWeight> (266)
424.4696

>  <Cat> (266)
S1485

>  <Name> (266)
HMN-214

>  <Synonyms> (266)
N/A

>  <Target> (266)
PLK

>  <Form> (266)
free base

>  <CAS> (266)
173529-46-9

>  <URL> (266)
http://selleckchem.com/products/HMN-214.html

$$$$
AEE-788.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (267)
267

>  <Formula> (267)
C27H32N6

>  <MolWeight> (267)
440.58318

>  <Cat> (267)
S1486

>  <Name> (267)
AEE788 (NVP-AEE788)

>  <Synonyms> (267)
N/A

>  <Target> (267)
EGFR,HER2,VEGFR

>  <Form> (267)
free base

>  <CAS> (267)
497839-62-0

>  <URL> (267)
http://selleckchem.com/products/AEE788.html

$$$$
PHA-793887.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (268)
268

>  <Formula> (268)
C19H31N5O2

>  <MolWeight> (268)
361.48174

>  <Cat> (268)
S1487

>  <Name> (268)
PHA-793887

>  <Synonyms> (268)
N/A

>  <Target> (268)
Apoptosis related,CDK

>  <Form> (268)
free base

>  <CAS> (268)
718630-59-2

>  <URL> (268)
http://selleckchem.com/products/PHA-793887.html

$$$$
Naratriptan Hydrochloride.cdx
csChFnd80/04182514562D

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 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (269)
269

>  <Formula> (269)
C17H26ClN3O2S

>  <MolWeight> (269)
371.92524

>  <Cat> (269)
S1488

>  <Name> (269)
Naratriptan HCl

>  <Synonyms> (269)
N/A

>  <Target> (269)
5-HT Receptor

>  <Form> (269)
Hydrochloride

>  <CAS> (269)
143388-64-1

>  <URL> (269)
http://selleckchem.com/products/Naratriptan(Amerge).html

$$$$
AP24534.cdx
csChFnd80/04182514562D

 39 43  0  0  0  0  0  0  0  0999 V2000
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 17 12  1  0  0  0  0
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 27 22  1  0  0  0  0
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 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
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 38 33  1  0  0  0  0
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M  END
>  <Mol_ID> (270)
270

>  <Formula> (270)
C29H27F3N6O

>  <MolWeight> (270)
532.5594896

>  <Cat> (270)
S1490

>  <Name> (270)
Ponatinib (AP24534)

>  <Synonyms> (270)
AP24534

>  <Target> (270)
Autophagy,Bcr-Abl,FGFR,PDGFR,Src,VEGFR

>  <Form> (270)
free base

>  <CAS> (270)
943319-70-8

>  <URL> (270)
http://selleckchem.com/products/AP24534.html

$$$$
Fludarabine.cdx
csChFnd80/04182514562D

 20 22  0  0  0  0  0  0  0  0999 V2000
    2.6550    3.6175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9550    2.4051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8917    1.3647    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1707    1.9341    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0244    3.3264    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0611    4.2599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4306    3.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1306    5.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1938    6.2217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9148    5.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1306    2.7564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5306    2.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2281    6.3895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2281    1.5482    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5675    2.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3789    1.2365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  6  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 14 15  1  0  0  0  0
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  5  6  1  1  0  0  0
  2 17  1  1  0  0  0
  4 18  1  1  0  0  0
 17 19  1  0  0  0  0
  3 20  1  6  0  0  0
M  END
>  <Mol_ID> (271)
271

>  <Formula> (271)
C10H12FN5O4

>  <MolWeight> (271)
285.2317832

>  <Cat> (271)
S1491

>  <Name> (271)
Fludarabine (NSC 118218)

>  <Synonyms> (271)
FaraA, Fludarabinum, NSC 118218

>  <Target> (271)
Apoptosis related,DNA/RNA Synthesis,Nucleoside Analog/Antimetabolite,STAT

>  <Form> (271)
Free Base

>  <CAS> (271)
21679-14-1

>  <URL> (271)
http://selleckchem.com/products/Fludarabine(Fludara).html

$$$$
CELESTONE (betamethasone).cdx
csChFnd80/04182514562D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3118    6.3460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  2  7  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
  5 19  1  1  0  0  0
 11 20  1  6  0  0  0
 10 21  1  1  0  0  0
 12 22  1  6  0  0  0
 17 23  1  1  0  0  0
 15 24  1  1  0  0  0
 13 25  1  1  0  0  0
 18 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 18 30  1  6  0  0  0
M  END
>  <Mol_ID> (272)
272

>  <Formula> (272)
C22H29FO5

>  <MolWeight> (272)
392.4610632

>  <Cat> (272)
S1500

>  <Name> (272)
Betamethasone

>  <Synonyms> (272)
NSC-39470, SCH-4831

>  <Target> (272)
Glucocorticoid Receptor

>  <Form> (272)
Free Base

>  <CAS> (272)
378-44-9

>  <URL> (272)
http://selleckchem.com/products/Betamethasone-(Celestone).html

$$$$
CELLCEPT (mycophenolate mofetil).cdx
csChFnd80/04182514562D

 31 33  0  0  0  0  0  0  0  0999 V2000
    2.1544    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4206    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8370    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0453    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8370    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2535    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4617    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6699    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6699    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8824    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0948    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0948    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8824    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  4 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12  5  1  0  0  0  0
  7 13  2  0  0  0  0
  3 14  1  0  0  0  0
  6 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
M  END
>  <Mol_ID> (273)
273

>  <Formula> (273)
C23H31NO7

>  <MolWeight> (273)
433.49474

>  <Cat> (273)
S1501

>  <Name> (273)
Mycophenolate mofetil (RS-61443)

>  <Synonyms> (273)
Mycophenolic acid morpholinoethyl ester, CellCept, RS 61443, TM-MMF

>  <Target> (273)
Apoptosis related,Dehydrogenase

>  <Form> (273)
free base

>  <CAS> (273)
128794-94-5

>  <URL> (273)
http://selleckchem.com/products/Mycophenolate-mofetil-(CellCept).html

$$$$
AZACTAM (aztreonam).cdx
csChFnd80/04182514562D

 28 29  0  0  0  0  0  0  0  0999 V2000
    6.5792    3.3765    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5792    1.9765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9792    1.9765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9792    3.3765    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5927    4.3630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9657    4.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5927    0.9900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9657    0.9900    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.9557    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9523    1.9765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9792    0.0034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    5.5712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    6.7794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5879    6.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2854    5.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6806    5.5733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2854    7.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    5.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    4.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    3.1505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7328    6.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7428    5.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6854    7.9877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1180    9.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9854   10.1420    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8528    9.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4449    9.7503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  1  1  0  0  0  0
  1  5  1  1  0  0  0
  4  6  1  6  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15  5  1  0  0  0  0
 15 16  2  0  0  0  0
 14 17  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 17  2  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (274)
274

>  <Formula> (274)
C13H17N5O8S2

>  <MolWeight> (274)
435.43278

>  <Cat> (274)
S1505

>  <Name> (274)
Aztreonam

>  <Synonyms> (274)
SQ 26776

>  <Target> (274)
Antibiotics,Bacterial

>  <Form> (274)
free base

>  <CAS> (274)
78110-38-0

>  <URL> (274)
http://selleckchem.com/products/Aztreonam(Azactam).html

$$$$
CIALIS (tadalafil).cdx
csChFnd80/04182514562D

 30 35  0  0  0  0  0  0  0  0999 V2000
    1.2124    7.8157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.4157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.8157    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    8.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.7157    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    6.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    5.9831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    7.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    8.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6089    7.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1783    8.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3554    9.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9631    9.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.9109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.3206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.2157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1408    0.1463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1026    1.2790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
  6 18  2  0  0  0  0
  1 19  1  0  0  0  0
  3 20  2  0  0  0  0
  5 21  1  6  0  0  0
  7 22  1  1  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 26  1  0  0  0  0
M  END
>  <Mol_ID> (275)
275

>  <Formula> (275)
C22H19N3O4

>  <MolWeight> (275)
389.40396

>  <Cat> (275)
S1512

>  <Name> (275)
Tadalafil (IC351)

>  <Synonyms> (275)
IC351

>  <Target> (275)
PDE

>  <Form> (275)
free base

>  <CAS> (275)
171596-29-5

>  <URL> (275)
http://selleckchem.com/products/Tadalafil(Cialis).html

$$$$
NEORAL (cyclosporine).cdx
csChFnd80/04182514562D

 85 85  0  0  0  0  0  0  0  0999 V2000
    2.4249    9.7716    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    8.3668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    7.6643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    8.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    9.7716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415   10.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415   11.8741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   12.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2668    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    8.3668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    5.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7885    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1934    4.2098    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.9362    3.0991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4100    3.5073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4100    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6267    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8433    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8433    3.5073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.6267    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1934    5.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6267    5.6146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6267    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0558    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2682    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0558    5.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4806    4.2073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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   12.6931    3.5073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4806    5.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2682    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6931    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6931    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9097    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.9097    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3388    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5513    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3388    5.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1264    6.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5513    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5513    7.7122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7679    8.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7679    9.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5513   10.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3346    9.8195    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   16.3346    8.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1222    7.7146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2724   10.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4849    8.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0600    9.8195    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.2724   11.9195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (276)
276

>  <Formula> (276)
C62H111N11O12

>  <MolWeight> (276)
1202.61124

>  <Cat> (276)
S1514

>  <Name> (276)
Cyclosporine

>  <Synonyms> (276)
Neoral

>  <Target> (276)
Immunology & Inflammation related,phosphatase

>  <Form> (276)
free base

>  <CAS> (276)
79217-60-0

>  <URL> (276)
http://selleckchem.com/products/Cyclosporine.html

$$$$
SB 939.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (277)
277

>  <Formula> (277)
C20H30N4O2

>  <MolWeight> (277)
358.4778

>  <Cat> (277)
S1515

>  <Name> (277)
Pracinostat (SB939)

>  <Synonyms> (277)
N/A

>  <Target> (277)
Apoptosis related,HDAC

>  <Form> (277)
free base

>  <CAS> (277)
929016-96-6

>  <URL> (277)
http://selleckchem.com/products/SB939.html

$$$$
P529.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (278)
278

>  <Formula> (278)
C24H22O6

>  <MolWeight> (278)
406.42788

>  <Cat> (278)
S2238

>  <Name> (278)
Palomid 529 (P529)

>  <Synonyms> (278)
SG 00529

>  <Target> (278)
mTOR

>  <Form> (278)
free base

>  <CAS> (278)
914913-88-5

>  <URL> (278)
http://selleckchem.com/products/Palomid-529-P529.html

$$$$
AT7519.cdx
csChFnd80/04182514562D

 25 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (279)
279

>  <Formula> (279)
C16H17Cl2N5O2

>  <MolWeight> (279)
382.24448

>  <Cat> (279)
S1524

>  <Name> (279)
AT7519

>  <Synonyms> (279)
N/A

>  <Target> (279)
Apoptosis related,CDK,GSK-3

>  <Form> (279)
Free Base

>  <CAS> (279)
844442-38-2

>  <URL> (279)
http://selleckchem.com/products/AT7519.html

$$$$
MK-1775.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (280)
280

>  <Formula> (280)
C27H32N8O2

>  <MolWeight> (280)
500.59538

>  <Cat> (280)
S1525

>  <Name> (280)
Adavosertib (MK-1775)

>  <Synonyms> (280)
AZD1775

>  <Target> (280)
Wee1

>  <Form> (280)
free base

>  <CAS> (280)
955365-80-7

>  <URL> (280)
http://selleckchem.com/products/MK-1775.html

$$$$
AC220.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (281)
281

>  <Formula> (281)
C29H32N6O4S

>  <MolWeight> (281)
560.66718

>  <Cat> (281)
S1526

>  <Name> (281)
Quizartinib (AC220)

>  <Synonyms> (281)
N/A

>  <Target> (281)
Apoptosis related,FLT3,Target Protein Ligand

>  <Form> (281)
free base

>  <CAS> (281)
950769-58-1

>  <URL> (281)
http://selleckchem.com/products/AC-220.html

$$$$
Milnacipran hydrochloride.cdx
csChFnd80/04182514562D

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    2.4165    3.2417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.4411    2.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (282)
282

>  <Formula> (282)
C15H23ClN2O

>  <MolWeight> (282)
282.80892

>  <Cat> (282)
S3140

>  <Name> (282)
Milnacipran HCl

>  <Synonyms> (282)
N/A

>  <Target> (282)
Serotonin Transporter

>  <Form> (282)
HCl

>  <CAS> (282)
101152-94-7

>  <URL> (282)
http://selleckchem.com/products/milnacipran-hydrochloride.html

$$$$
Darifenacin hydrobromide.cdx
csChFnd80/04182514562D

 33 36  0  0  0  0  0  0  0  0999 V2000
   11.6251    3.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (283)
283

>  <Formula> (283)
C28H31BrN2O2

>  <MolWeight> (283)
507.46194

>  <Cat> (283)
S3144

>  <Name> (283)
Darifenacin HBr

>  <Synonyms> (283)
UK-88525

>  <Target> (283)
AChR

>  <Form> (283)
HBr

>  <CAS> (283)
133099-07-7

>  <URL> (283)
http://selleckchem.com/products/darifenacin-hydrobromide.html

$$$$
AZD7762.cdx
csChFnd80/04182514562D

 25 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (284)
284

>  <Formula> (284)
C17H19FN4O2S

>  <MolWeight> (284)
362.4217632

>  <Cat> (284)
S1532

>  <Name> (284)
AZD7762

>  <Synonyms> (284)
N/A

>  <Target> (284)
Chk

>  <Form> (284)
free base

>  <CAS> (284)
860352-01-8

>  <URL> (284)
http://selleckchem.com/products/AZD7762.html

$$$$
R406 free base.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (285)
285

>  <Formula> (285)
C22H23FN6O5

>  <MolWeight> (285)
470.4536232

>  <Cat> (285)
S1533

>  <Name> (285)
R406 (free base)

>  <Synonyms> (285)
N/A

>  <Target> (285)
Apoptosis related,FLT3,Syk

>  <Form> (285)
free base

>  <CAS> (285)
841290-80-0

>  <URL> (285)
http://selleckchem.com/products/R406(free-base).html

$$$$
DMXAA.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (286)
286

>  <Formula> (286)
C17H14O4

>  <MolWeight> (286)
282.29066

>  <Cat> (286)
S1537

>  <Name> (286)
Vadimezan (ASA404)

>  <Synonyms> (286)
NSC 640488, DMXAA

>  <Target> (286)
Antiviral,IFN,STING,TNF-alpha,VDA

>  <Form> (286)
free base

>  <CAS> (286)
117570-53-3

>  <URL> (286)
http://selleckchem.com/products/DMXAA(ASA404).html

$$$$
Febuxostat.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (287)
287

>  <Formula> (287)
C16H16N2O3S

>  <MolWeight> (287)
316.37484

>  <Cat> (287)
S1547

>  <Name> (287)
Febuxostat

>  <Synonyms> (287)
TMX 67, TEI-6720

>  <Target> (287)
ROS

>  <Form> (287)
free base

>  <CAS> (287)
144060-53-7

>  <URL> (287)
http://selleckchem.com/products/Febuxostat(Uloric).html

$$$$
Dapagliflozin (BMS-512148).cdx
csChFnd80/04182514562D

 28 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (288)
288

>  <Formula> (288)
C21H25ClO6

>  <MolWeight> (288)
408.8726

>  <Cat> (288)
S1548

>  <Name> (288)
Dapagliflozin (BMS-512148)

>  <Synonyms> (288)
BMS-512148

>  <Target> (288)
SGLT

>  <Form> (288)
free base

>  <CAS> (288)
461432-26-8

>  <URL> (288)
http://selleckchem.com/products/Dapagliflozin.html

$$$$
Pimobendan.cdx
csChFnd80/04182514562D

 25 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (289)
289

>  <Formula> (289)
C19H18N4O2

>  <MolWeight> (289)
334.37182

>  <Cat> (289)
S1550

>  <Name> (289)
Pimobendan

>  <Synonyms> (289)
UD-CG 115 BS

>  <Target> (289)
PDE

>  <Form> (289)
free base

>  <CAS> (289)
74150-27-9

>  <URL> (289)
http://selleckchem.com/products/Pimobendan(Vetmedin).html

$$$$
ABELCET (amphotericin b).cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (290)
290

>  <Formula> (290)
C47H73NO17

>  <MolWeight> (290)
924.07902

>  <Cat> (290)
S1636

>  <Name> (290)
Amphotericin B

>  <Synonyms> (290)
NSC 527017

>  <Target> (290)
Antibiotics,Antibiotics for Mammalian Cell Culture

>  <Form> (290)
free base

>  <CAS> (290)
1397-89-3

>  <URL> (290)
http://selleckchem.com/products/Amphotericin-B(Abelcet).html

$$$$
Azelastine hydrochloride.cdx
csChFnd80/04182514562D

 28 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (291)
291

>  <Formula> (291)
C22H25Cl2N3O

>  <MolWeight> (291)
418.3594

>  <Cat> (291)
S2552

>  <Name> (291)
Azelastine HCl

>  <Synonyms> (291)
N/A

>  <Target> (291)
Histamine Receptor

>  <Form> (291)
Hydrochloride

>  <CAS> (291)
79307-93-0

>  <URL> (291)
http://selleckchem.com/products/azelastine.html

$$$$
Clarithromycin.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (292)
292

>  <Formula> (292)
C38H69NO13

>  <MolWeight> (292)
747.95336

>  <Cat> (292)
S2555

>  <Name> (292)
Clarithromycin

>  <Synonyms> (292)
A-56268

>  <Target> (292)
P450 (e.g. CYP17)

>  <Form> (292)
free base

>  <CAS> (292)
81103-11-9

>  <URL> (292)
http://selleckchem.com/products/clarithromycin.html

$$$$
AZD 8055.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (293)
293

>  <Formula> (293)
C25H31N5O4

>  <MolWeight> (293)
465.54474

>  <Cat> (293)
S1555

>  <Name> (293)
AZD8055

>  <Synonyms> (293)
N/A

>  <Target> (293)
Apoptosis related,Autophagy,mTOR

>  <Form> (293)
free base

>  <CAS> (293)
1009298-09-2

>  <URL> (293)
http://selleckchem.com/products/AZD8055.html

$$$$
EX527.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (294)
294

>  <Formula> (294)
C13H13ClN2O

>  <MolWeight> (294)
248.70812

>  <Cat> (294)
S1541

>  <Name> (294)
Selisistat (EX 527)

>  <Synonyms> (294)
SEN0014196

>  <Target> (294)
Sirtuin

>  <Form> (294)
free base

>  <CAS> (294)
49843-98-3

>  <URL> (294)
http://selleckchem.com/products/EX-527.html

$$$$
PHT-427.cdx
csChFnd80/04182514562D

 27 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (295)
295

>  <Formula> (295)
C20H31N3O2S2

>  <MolWeight> (295)
409.60904

>  <Cat> (295)
S1556

>  <Name> (295)
PHT-427

>  <Synonyms> (295)
CS-0223

>  <Target> (295)
Akt,PDPK1

>  <Form> (295)
free base

>  <CAS> (295)
1191951-57-1

>  <URL> (295)
http://selleckchem.com/products/PHT-427.html

$$$$
Ampicillin sodium.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (296)
296

>  <Formula> (296)
C16H18N3NaO4S

>  <MolWeight> (296)
371.38659

>  <Cat> (296)
S3170

>  <Name> (296)
Ampicillin sodium

>  <Synonyms> (296)
D-(-)-¦Á-Aminobenzylpenicillin sodium salt

>  <Target> (296)
Antibiotics,Antibiotics for Mammalian Cell Culture,Selection Antibiotics for Transfected Cell

>  <Form> (296)
Sodium

>  <CAS> (296)
69-52-3

>  <URL> (296)
http://selleckchem.com/products/ampicillin-sodium.html

$$$$
KRN633.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (297)
297

>  <Formula> (297)
C20H21ClN4O4

>  <MolWeight> (297)
416.85814

>  <Cat> (297)
S1557

>  <Name> (297)
KRN 633

>  <Synonyms> (297)
N/A

>  <Target> (297)
VEGFR

>  <Form> (297)
free base

>  <CAS> (297)
286370-15-8

>  <URL> (297)
http://selleckchem.com/products/KRN-633.html

$$$$
AT7867.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (298)
298

>  <Formula> (298)
C20H20ClN3

>  <MolWeight> (298)
337.8459

>  <Cat> (298)
S1558

>  <Name> (298)
AT7867

>  <Synonyms> (298)
N/A

>  <Target> (298)
Akt,S6 Kinase

>  <Form> (298)
free base

>  <CAS> (298)
857531-00-1

>  <URL> (298)
http://selleckchem.com/products/AT7867.html

$$$$
BMS777607.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (299)
299

>  <Formula> (299)
C25H19ClF2N4O4

>  <MolWeight> (299)
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>  <Cat> (299)
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>  <Name> (299)
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>  <Synonyms> (299)
BMS 817378

>  <Target> (299)
Axl,c-Met,RON,Tyro3

>  <Form> (299)
free base

>  <CAS> (299)
1025720-94-8

>  <URL> (299)
http://selleckchem.com/products/BMS-777607.html

$$$$
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   15.4701    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8908    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0990    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8908    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  4 12  1  0  0  0  0
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 23 18  1  0  0  0  0
 21 24  1  0  0  0  0
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 30 25  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
M  END
>  <Mol_ID> (300)
300

>  <Formula> (300)
C24H18F2N2O5

>  <MolWeight> (300)
452.4069264

>  <Cat> (300)
S1565

>  <Name> (300)
Lumacaftor (VX-809)

>  <Synonyms> (300)
VRT 826809

>  <Target> (300)
CFTR

>  <Form> (300)
free base

>  <CAS> (300)
936727-05-8

>  <URL> (300)
http://selleckchem.com/products/VX-809.html

$$$$
ALVESCO (ciclesonide).cdx
csChFnd80/04182514562D

 20 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.4595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.2546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    4.9190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    2.4595    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.6744    1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    1.2470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7744    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    3.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    3.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9768    0.0388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1695    2.4595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  2  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 14 19  2  0  0  0  0
 16 20  2  0  0  0  0
M  END
>  <Mol_ID> (301)
301

>  <Formula> (301)
C13H11N3O4

>  <MolWeight> (301)
273.24414

>  <Cat> (301)
S1567

>  <Name> (301)
Pomalidomide (CC-4047)

>  <Synonyms> (301)
CC-4047

>  <Target> (301)
Apoptosis related,E3 Ligase ,E3 ligase Ligand,TNF-alpha

>  <Form> (301)
free base

>  <CAS> (301)
19171-19-8

>  <URL> (301)
http://selleckchem.com/products/Pomalidomide(CC-4047).html

$$$$
AVAGE (tazarotene).cdx
csChFnd80/04182514562D

 25 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.8808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    6.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    3.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2635    4.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4691    3.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.0930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6833    1.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    3.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6833    4.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    3.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1032    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1029    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3116    2.0925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5197    1.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    2.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  3 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  3  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
  3 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (302)
302

>  <Formula> (302)
C21H21NO2S

>  <MolWeight> (302)
351.46194

>  <Cat> (302)
S1569

>  <Name> (302)
Tazarotene

>  <Synonyms> (302)
AGN190168

>  <Target> (302)
Retinoid Receptor

>  <Form> (302)
free base

>  <CAS> (302)
118292-40-3

>  <URL> (302)
http://selleckchem.com/products/Tazarotene(Avage).html

$$$$
Fasudil HCl.cdx
csChFnd80/04182514562D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.9108    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.2108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5431    5.1190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5171    1.2490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1248    2.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  3  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 12  1  0  0  0  0
M  END
>  <Mol_ID> (303)
303

>  <Formula> (303)
C14H18ClN3O2S

>  <MolWeight> (303)
327.82962

>  <Cat> (303)
S1573

>  <Name> (303)
Fasudil (HA-1077) HCl

>  <Synonyms> (303)
AT-877,HA-1077 HCl

>  <Target> (303)
Autophagy,Calcium Channel,MLCK,PKA,PKC,PKG,Rho,ROCK

>  <Form> (303)
Hydrochloride

>  <CAS> (303)
105628-07-7

>  <URL> (303)
http://selleckchem.com/products/Fasudil-HCl(HA-1077).html

$$$$
BIRB 796 (Doramapimod).cdx
csChFnd80/04182514562D

 39 43  0  0  0  0  0  0  0  0999 V2000
    8.3036    7.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3036    6.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7285    7.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5160    8.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5160    3.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7285    3.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9409    3.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9409    5.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9367    8.1351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1449    7.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3532    8.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5614    7.4376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0954    5.3400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8872    6.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0252   10.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9017    4.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5702    3.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2791    2.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3195    1.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6510    1.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9421    3.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5614    6.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7738    5.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9863    6.0376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9863    7.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7738    8.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0295    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
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  9 10  2  0  0  0  0
 10  4  1  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  2  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
 14 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 14  1  0  0  0  0
 31 39  1  0  0  0  0
M  END
>  <Mol_ID> (304)
304

>  <Formula> (304)
C31H37N5O3

>  <MolWeight> (304)
527.65718

>  <Cat> (304)
S1574

>  <Name> (304)
Doramapimod (BIRB 796)

>  <Synonyms> (304)
N/A

>  <Target> (304)
JNK,p38 MAPK,Raf,Src

>  <Form> (304)
free base

>  <CAS> (304)
285983-48-4

>  <URL> (304)
http://selleckchem.com/products/BIRB-796-(Doramapimod).html

$$$$
Candesartan.cdx
csChFnd80/04182514562D

 33 37  0  0  0  0  0  0  0  0999 V2000
    6.4384    4.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (305)
305

>  <Formula> (305)
C24H20N6O3

>  <MolWeight> (305)
440.454

>  <Cat> (305)
S1578

>  <Name> (305)
Candesartan (CV-11974)

>  <Synonyms> (305)
CV-11974

>  <Target> (305)
Angiotensin Receptor

>  <Form> (305)
free base

>  <CAS> (305)
139481-59-7

>  <URL> (305)
http://selleckchem.com/products/Candesartan(Atacand).html

$$$$
Apixaban.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (306)
306

>  <Formula> (306)
C25H25N5O4

>  <MolWeight> (306)
459.4971

>  <Cat> (306)
S1593

>  <Name> (306)
Apixaban (BMS 562247-01)

>  <Synonyms> (306)
BMS 562247-01

>  <Target> (306)
Factor Xa

>  <Form> (306)
free base

>  <CAS> (306)
503612-47-3

>  <URL> (306)
http://selleckchem.com/products/Apixaban(BMS-562247-01).html

$$$$
Semagacestat.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (307)
307

>  <Formula> (307)
C19H27N3O4

>  <MolWeight> (307)
361.43538

>  <Cat> (307)
S1594

>  <Name> (307)
Semagacestat (LY450139)

>  <Synonyms> (307)
N/A

>  <Target> (307)
Beta Amyloid,Notch,Secretase

>  <Form> (307)
free base

>  <CAS> (307)
425386-60-3

>  <URL> (307)
http://selleckchem.com/products/Semagacestat(LY450139).html

$$$$
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csChFnd80/04182514562D

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 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17  2  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
  3 24  1  1  0  0  0
  8 25  1  6  0  0  0
  9 26  1  6  0  0  0
 11 27  1  1  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 12 31  1  6  0  0  0
 31 32  1  0  0  0  0
 13 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 36  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 39 44  1  0  0  0  0
 44 45  1  0  0  0  0
 38 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END
>  <Mol_ID> (308)
308

>  <Formula> (308)
C33H40N2O9

>  <MolWeight> (308)
608.6787

>  <Cat> (308)
S1601

>  <Name> (308)
Reserpine

>  <Synonyms> (308)
N/A

>  <Target> (308)
VMAT

>  <Form> (308)
free base

>  <CAS> (308)
50-55-5

>  <URL> (308)
http://selleckchem.com/products/Reserpine.html

$$$$
Furosemide.cdx
csChFnd80/04182514562D

 21 22  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0240    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2337    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9739    9.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413   11.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413   11.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7087    9.9132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
  3 11  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  2  0  0  0  0
  9 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21  9  1  0  0  0  0
M  END
>  <Mol_ID> (309)
309

>  <Formula> (309)
C12H11ClN2O5S

>  <MolWeight> (309)
330.74414

>  <Cat> (309)
S1603

>  <Name> (309)
Furosemide (NSC 269420)

>  <Synonyms> (309)
NSC 269420

>  <Target> (309)
NKCC

>  <Form> (309)
free base

>  <CAS> (309)
54-31-9

>  <URL> (309)
http://selleckchem.com/products/Furosemide(Lasix).html

$$$$
CEFDINIR (cefdinir).cdx
csChFnd80/04182514562D

 28 30  0  0  0  0  0  0  0  0999 V2000
    9.8404    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8404    2.7927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0528    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2652    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2652    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0528    4.8927    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4404    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4404    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0528    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4735    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6817    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2610    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8446    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4538    1.8062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8404    5.5927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4404    5.5927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2279    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6032    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115    6.2878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0239    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3243    4.7646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    3.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    2.5117    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569    2.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  2  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
  8 14  2  0  0  0  0
  1 15  1  6  0  0  0
  7 16  1  6  0  0  0
  7 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 21  2  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (310)
310

>  <Formula> (310)
C14H13N5O5S2

>  <MolWeight> (310)
395.41352

>  <Cat> (310)
S1605

>  <Name> (310)
Cefdinir

>  <Synonyms> (310)
FK 482, PD 134393, CI-983

>  <Target> (310)
Antibiotics,Bacterial

>  <Form> (310)
free base

>  <CAS> (310)
91832-40-5

>  <URL> (310)
http://selleckchem.com/products/Cefdinir(Omnicef).html

$$$$
LOTRIMIN (clotrimazole).cdx
csChFnd80/04182514562D

 25 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6230    3.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9753    3.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9653    4.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6029    5.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2507    6.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2607    5.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6431    3.7875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8622    5.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6147    5.8059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6248    4.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604    3.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
  7 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 20  1  0  0  0  0
  9 25  1  0  0  0  0
M  END
>  <Mol_ID> (311)
311

>  <Formula> (311)
C22H17ClN2

>  <MolWeight> (311)
344.83678

>  <Cat> (311)
S1606

>  <Name> (311)
Clotrimazole

>  <Synonyms> (311)
BAY b 5097, FB 5097

>  <Target> (311)
Antineoplastic and Immunosuppressive Antibiotics,Fungal

>  <Form> (311)
free base

>  <CAS> (311)
23593-75-1

>  <URL> (311)
http://selleckchem.com/products/Clotrimazole(Canesten).html

$$$$
MAXALT (rizatriptan benzoate).cdx
csChFnd80/04182514562D

 29 31  0  0  0  0  0  0  0  0999 V2000
    4.2471    4.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5471    3.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2471    2.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6471    2.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3471    3.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6471    4.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7165    3.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8628    5.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5839    5.8061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5495    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    1.1326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    2.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7533    2.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0801    3.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1169    2.4084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4438    2.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8269    1.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9930    5.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9930    4.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2054    3.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4179    4.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4179    5.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2054    6.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2054    2.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4137    1.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9972    1.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  6  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 11  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
M  END
>  <Mol_ID> (312)
312

>  <Formula> (312)
C22H25N5O2

>  <MolWeight> (312)
391.4662

>  <Cat> (312)
S1607

>  <Name> (312)
Rizatriptan Benzoate

>  <Synonyms> (312)
MK-462 Benzoate

>  <Target> (312)
5-HT Receptor

>  <Form> (312)
Benzoate

>  <CAS> (312)
145202-66-0

>  <URL> (312)
http://selleckchem.com/products/Rizatriptan-Benzoate(Maxalt).html

$$$$
MESTINON (pyridostigmine bromide).cdx
csChFnd80/04182514562D

 14 13  0  0  0  0  0  0  0  0999 V2000
    6.0664    4.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.7463    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.4955    4.4463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.4463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5405    0.0000    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (313)
313

>  <Formula> (313)
C9H13BrN2O2

>  <MolWeight> (313)
261.11572

>  <Cat> (313)
S1608

>  <Name> (313)
Pyridostigmine Bromide

>  <Synonyms> (313)
N/A

>  <Target> (313)
AChR

>  <Form> (313)
Bromide

>  <CAS> (313)
101-26-8

>  <URL> (313)
http://selleckchem.com/products/Pyridostigmine-Bromide(Mestinon).html

$$$$
METHIMAZOLE (methimazole).cdx
csChFnd80/04182514562D

  7  7  0  0  0  0  0  0  0  0999 V2000
    1.8326    3.5495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    3.5495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    2.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5921    1.7869    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
>  <Mol_ID> (314)
314

>  <Formula> (314)
C4H6N2S

>  <MolWeight> (314)
114.16884

>  <Cat> (314)
S1609

>  <Name> (314)
Methimazole

>  <Synonyms> (314)
Tapazole, Thiamazole

>  <Target> (314)
Others

>  <Form> (314)
free base

>  <CAS> (314)
60-56-0

>  <URL> (314)
http://selleckchem.com/products/Methimazole(Tapazole).html

$$$$
METOLAZONE (metolazone).cdx
csChFnd80/04182514562D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.4207    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0580    4.8976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
  7 16  2  0  0  0  0
  9 17  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (315)
315

>  <Formula> (315)
C16H16ClN3O3S

>  <MolWeight> (315)
365.83454

>  <Cat> (315)
S1610

>  <Name> (315)
Metolazone

>  <Synonyms> (315)
SR 720-22

>  <Target> (315)
Others

>  <Form> (315)
free base

>  <CAS> (315)
17560-51-9

>  <URL> (315)
http://selleckchem.com/products/Metolazone(Zaroxolyn).html

$$$$
MIFEPREX (mifepristone).cdx
csChFnd80/04182514562D

 34 38  0  0  0  0  0  0  0  0999 V2000
    2.4122    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0496    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4744    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8059    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2040    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6203    5.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    6.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1582    4.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5096    5.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8610    5.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6203    1.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 14 19  1  1  0  0  0
 12 20  1  1  0  0  0
 17 21  1  1  0  0  0
 17 22  1  0  0  0  0
 22 23  3  0  0  0  0
 23 24  1  0  0  0  0
 19 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 19  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
  9 33  1  1  0  0  0
 11 34  1  6  0  0  0
M  END
>  <Mol_ID> (316)
316

>  <Formula> (316)
C29H35NO2

>  <MolWeight> (316)
429.5937

>  <Cat> (316)
S2606

>  <Name> (316)
Mifepristone (RU486)

>  <Synonyms> (316)
RU486, C-1073, RU 38486, RU-486, Mifegyne

>  <Target> (316)
Apoptosis related,Autophagy,Bcl-2,Estrogen/progestogen Receptor,Glucocorticoid Receptor

>  <Form> (316)
free base

>  <CAS> (316)
84371-65-3

>  <URL> (316)
http://selleckchem.com/products/Mifepristone(Mifeprex).html

$$$$
RILUZOLE (riluzole).cdx
csChFnd80/04182514562D

 15 16  0  0  0  0  0  0  0  0999 V2000
    3.5495    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5495    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2180    2.5326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2180    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3908    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0908    3.3124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6033    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6908    0.8876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  8 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <Mol_ID> (317)
317

>  <Formula> (317)
C8H5F3N2OS

>  <MolWeight> (317)
234.1983096

>  <Cat> (317)
S1614

>  <Name> (317)
Riluzole (PK 26124)

>  <Synonyms> (317)
RP-54274, PK 26124

>  <Target> (317)
GluR,Sodium Channel

>  <Form> (317)
free base

>  <CAS> (317)
1744-22-5

>  <URL> (317)
http://selleckchem.com/products/Riluzole(Rilutek).html

$$$$
Artemether.cdx
csChFnd80/04182514562D

 24 27  0  0  0  0  0  0  0  0999 V2000
    4.4620    6.4729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4620    5.0729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6745    4.3729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8869    5.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8869    6.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6745    7.1729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3675    7.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0026    7.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    5.7729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0026    4.5115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3675    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6745    8.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3675    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5799    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7923    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0268    4.0105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6076    6.4729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7620    6.2853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3775    3.2101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1446    2.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5799    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3675    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4620    7.8729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  2  1  0  0  0  0
  6 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  3  1  0  0  0  0
  3 16  1  6  0  0  0
  9 17  1  0  0  0  0
  2 18  1  6  0  0  0
 17 18  1  0  0  0  0
  9 19  1  1  0  0  0
 11 20  1  1  0  0  0
 15 21  1  1  0  0  0
 14 22  1  1  0  0  0
 22 23  1  0  0  0  0
  1 24  1  6  0  0  0
M  END
>  <Mol_ID> (318)
318

>  <Formula> (318)
C16H26O5

>  <MolWeight> (318)
298.37464

>  <Cat> (318)
S2264

>  <Name> (318)
Artemether

>  <Synonyms> (318)
SM-224, CGP 56696

>  <Target> (318)
ADC Cytotoxin,Anti-infection

>  <Form> (318)
free base

>  <CAS> (318)
71963-77-4

>  <URL> (318)
http://selleckchem.com/products/Artemether(SM-224).html

$$$$
Prilocaine.cdx
csChFnd80/04182514562D

 16 16  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8582    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (319)
319

>  <Formula> (319)
C13H20N2O

>  <MolWeight> (319)
220.3107

>  <Cat> (319)
S1619

>  <Name> (319)
Prilocaine

>  <Synonyms> (319)
NSC 40027

>  <Target> (319)
Sodium Channel

>  <Form> (319)
free base

>  <CAS> (319)
721-50-6

>  <URL> (319)
http://selleckchem.com/products/Prilocaine.html

$$$$
FERNISONE (prednisone).cdx
csChFnd80/04182514562D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    1.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9081    5.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0225    4.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    6.7278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2308    5.3326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  2  0  0  0  0
 10 22  1  6  0  0  0
 11 23  1  6  0  0  0
 12 24  1  1  0  0  0
 17 25  1  1  0  0  0
 17 26  1  6  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (320)
320

>  <Formula> (320)
C21H26O5

>  <MolWeight> (320)
358.42814

>  <Cat> (320)
S1622

>  <Name> (320)
Prednisone (NSC-10023)

>  <Synonyms> (320)
Adasone,NSC-10023

>  <Target> (320)
Glucocorticoid Receptor,Immunology & Inflammation related

>  <Form> (320)
free base

>  <CAS> (320)
53-03-2

>  <URL> (320)
http://selleckchem.com/products/Prednisone.html

$$$$
ALESSE (ethinyl estradiol).cdx
csChFnd80/04182514562D

 25 28  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    1.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9542    4.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3065    5.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  0  0  0  0
  9 19  1  1  0  0  0
 12 20  1  1  0  0  0
 17 21  1  1  0  0  0
 10 22  1  6  0  0  0
 11 23  1  6  0  0  0
 17 24  1  6  0  0  0
 24 25  3  0  0  0  0
M  END
>  <Mol_ID> (321)
321

>  <Formula> (321)
C20H24O2

>  <MolWeight> (321)
296.40336

>  <Cat> (321)
S1625

>  <Name> (321)
Ethinyl Estradiol

>  <Synonyms> (321)
N/A

>  <Target> (321)
Estrogen/progestogen Receptor

>  <Form> (321)
free base

>  <CAS> (321)
57-63-6

>  <URL> (321)
http://selleckchem.com/products/Ethinyl-Estradiol.html

$$$$
Naproxen sodium.cdx
csChFnd80/04182514562D

 18 18  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6826    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.7976    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.1033    2.0976    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    9.6826    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 13 18  1  6  0  0  0
M  END
>  <Mol_ID> (322)
322

>  <Formula> (322)
C14H13NaO3

>  <MolWeight> (322)
252.24099

>  <Cat> (322)
S1626

>  <Name> (322)
Naproxen Sodium

>  <Synonyms> (322)
RS-3650

>  <Target> (322)
COX

>  <Form> (322)
Sodium Salt

>  <CAS> (322)
26159-34-2

>  <URL> (322)
http://selleckchem.com/products/Naproxen-Sodium(Aleve).html

$$$$
ALINIA (nitazoxanide).cdx
csChFnd80/04182514562D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2040    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5325    2.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4693    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7693    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3999    4.1899    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.3368    5.7555    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.5167    6.8842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3852    5.9938    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 14  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (323)
323

>  <Formula> (323)
C12H9N3O5S

>  <MolWeight> (323)
307.28196

>  <Cat> (323)
S1627

>  <Name> (323)
Nitazoxanide (NSC 697855)

>  <Synonyms> (323)
NTZ, NSC 697855

>  <Target> (323)
Autophagy,Influenza Virus,mTOR,Serotonin Transporter

>  <Form> (323)
free base

>  <CAS> (323)
55981-09-4

>  <URL> (323)
http://selleckchem.com/products/Nitazoxanide(Alinia).html

$$$$
ALLERNAZE (triamcinolone acetonide).cdx
csChFnd80/04182514562D

 33 37  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7563    3.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7563    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    5.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4563    6.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1563    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019    7.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019    8.6451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6119    7.0226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 10 24  1  6  0  0  0
 11 25  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 16 26  1  6  0  0  0
 17 28  1  6  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 23 31  1  0  0  0  0
 31 32  1  0  0  0  0
 23 33  2  0  0  0  0
M  END
>  <Mol_ID> (324)
324

>  <Formula> (324)
C24H31FO6

>  <MolWeight> (324)
434.4977432

>  <Cat> (324)
S1628

>  <Name> (324)
Triamcinolone Acetonide

>  <Synonyms> (324)
N/A

>  <Target> (324)
Glucocorticoid Receptor

>  <Form> (324)
free base

>  <CAS> (324)
76-25-5

>  <URL> (324)
http://selleckchem.com/products/Triamcinolone-Acetonide.html

$$$$
ALLI (orlistat).cdx
csChFnd80/04182514562D

 35 35  0  0  0  0  0  0  0  0999 V2000
    7.0267    6.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0267    5.3121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4316    5.3121    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4316    6.7170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0368    7.7069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4216    4.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0368    4.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845    4.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945    3.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    4.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    3.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7739    4.6845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1362    6.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4885    6.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8508    7.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2031    8.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5655    9.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9178    9.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2801   11.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6324   11.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9948   12.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3471   13.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7094   14.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7638    3.6945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1161    4.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4785    5.4092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1061    3.0669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4015    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3914    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7437    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4583    3.4293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4483    2.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8006    2.8017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  1  1  0  0  0  0
  1  5  2  0  0  0  0
  3  6  1  1  0  0  0
  2  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 13 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 28  1  0  0  0  0
 30 32  1  0  0  0  0
 28 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
M  END
>  <Mol_ID> (325)
325

>  <Formula> (325)
C29H53NO5

>  <MolWeight> (325)
495.73482

>  <Cat> (325)
S1629

>  <Name> (325)
Orlistat (Ro 18-0647)

>  <Synonyms> (325)
Tetrahydrolipstatin,Ro 18-0647

>  <Target> (325)
Apoptosis related,Fatty Acid Synthase,Lipase

>  <Form> (325)
free base

>  <CAS> (325)
96829-58-2

>  <URL> (325)
http://selleckchem.com/products/Orlistat(Alli).html

$$$$
ALLOPURINOL (allopurinol).cdx
csChFnd80/04182514562D

 10 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  6 10  2  0  0  0  0
M  END
>  <Mol_ID> (326)
326

>  <Formula> (326)
C5H4N4O

>  <MolWeight> (326)
136.11146

>  <Cat> (326)
S1630

>  <Name> (326)
Allopurinol

>  <Synonyms> (326)
N/A

>  <Target> (326)
ROS

>  <Form> (326)
Free Base

>  <CAS> (326)
315-30-0

>  <URL> (326)
http://selleckchem.com/products/Allopurinol(Zyloprim).html

$$$$
ALOPRIM (allopurinol sodium).cdx
csChFnd80/04182514562D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5035    0.1463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8958    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.3133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7834    3.2220    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  4  1  0  0  0  0
  5 10  2  0  0  0  0
M  END
>  <Mol_ID> (327)
327

>  <Formula> (327)
C5H4N4NaO+

>  <MolWeight> (327)
159.10123

>  <Cat> (327)
S1631

>  <Name> (327)
Allopurinol Sodium

>  <Synonyms> (327)
N/A

>  <Target> (327)
ROS

>  <Form> (327)
Sodium Salt

>  <CAS> (327)
17795-21-0

>  <URL> (327)
http://selleckchem.com/products/Allopurinol-Sodium(Aloprim).html

$$$$
ACCOLATE (zafirlukast).cdx
csChFnd80/04182514562D

 41 45  0  0  0  0  0  0  0  0999 V2000
    9.3726    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3726    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1601    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9477    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9477    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1601    1.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7041    1.3269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5270    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7041    3.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7395    3.8571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5312    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3230    3.8571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5312    1.7643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1148    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7625    3.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8810    1.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1881    1.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1352    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1352    4.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4998    5.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4366    4.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8060    4.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2386    5.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3019    6.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9325    6.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9989    7.5773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4300    8.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6033    6.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5368    5.0445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0344    7.4081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3991    7.6982    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.7514    8.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6991    8.9106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0991    6.4857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7413    7.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0936    7.4329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4560    8.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4660    9.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1137    9.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1272   10.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 14  1  0  0  0  0
  7 19  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 32 35  2  0  0  0  0
 33 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 33  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
>  <Mol_ID> (328)
328

>  <Formula> (328)
C31H33N3O6S

>  <MolWeight> (328)
575.67522

>  <Cat> (328)
S1633

>  <Name> (328)
Zafirlukast (ICI-204219)

>  <Synonyms> (328)
ICI-204219

>  <Target> (328)
LTR

>  <Form> (328)
free base

>  <CAS> (328)
107753-78-6

>  <URL> (328)
http://selleckchem.com/products/Zafirlukast(Accolate).html

$$$$
ACHES-N-PAIN (ibuprofen).cdx
csChFnd80/04182514562D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
M  END
>  <Mol_ID> (329)
329

>  <Formula> (329)
C13H18O2

>  <MolWeight> (329)
206.28082

>  <Cat> (329)
S1638

>  <Name> (329)
Ibuprofen (NSC 256857)

>  <Synonyms> (329)
Dolgesic,NSC 256857

>  <Target> (329)
COX

>  <Form> (329)
free base

>  <CAS> (329)
15687-27-1

>  <URL> (329)
http://selleckchem.com/products/Ibuprofen(Advil).html

$$$$
ALBENZA (albendazole).cdx
csChFnd80/04182514562D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.8329    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4122    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8073    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5049    2.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9000    2.6082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5976    3.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8073    3.8165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  2  0  0  0  0
M  END
>  <Mol_ID> (330)
330

>  <Formula> (330)
C12H15N3O2S

>  <MolWeight> (330)
265.3314

>  <Cat> (330)
S1640

>  <Name> (330)
Albendazole (SKF-62979)

>  <Synonyms> (330)
SKF-62979

>  <Target> (330)
ADC Cytotoxin,Microtubule Associated

>  <Form> (330)
free base

>  <CAS> (330)
54965-21-8

>  <URL> (330)
http://selleckchem.com/products/Albendazole(Albenza).html

$$$$
ALDOCLOR-250 (chlorothiazide).cdx
csChFnd80/04182514562D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.4207    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0100    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2149    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.4273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3580    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7580    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  2  0  0  0  0
  7 16  2  0  0  0  0
  7 17  2  0  0  0  0
M  END
>  <Mol_ID> (331)
331

>  <Formula> (331)
C7H6ClN3O4S2

>  <MolWeight> (331)
295.72324

>  <Cat> (331)
S1641

>  <Name> (331)
Chlorothiazide

>  <Synonyms> (331)
N/A

>  <Target> (331)
Others

>  <Form> (331)
free base

>  <CAS> (331)
58-94-6

>  <URL> (331)
http://selleckchem.com/products/Chlorothiazide(Diuril).html

$$$$
ACTIGALL (ursodiol).cdx
csChFnd80/04182514562D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    3.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    5.3326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    6.6595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0431    7.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3896    6.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3500    5.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7065    6.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6669    5.2869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1028    7.6366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0019    5.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  5 18  1  1  0  0  0
  4 19  1  1  0  0  0
  8 20  1  1  0  0  0
  9 21  1  1  0  0  0
 12 22  1  1  0  0  0
  2 24  1  6  0  0  0
 10 25  1  6  0  0  0
 11 26  1  6  0  0  0
 23 27  1  6  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 17 23  1  0  0  0  0
 17 33  1  6  0  0  0
M  END
>  <Mol_ID> (332)
332

>  <Formula> (332)
C24H40O4

>  <MolWeight> (332)
392.572

>  <Cat> (332)
S1643

>  <Name> (332)
Ursodiol

>  <Synonyms> (332)
Ursodeoxycholic acid, UDCA

>  <Target> (332)
FXR

>  <Form> (332)
free base

>  <CAS> (332)
128-13-2

>  <URL> (332)
http://selleckchem.com/products/Ursodiol(Actigal).html

$$$$
ACTRON (ketoprofen).cdx
csChFnd80/04182514562D

 19 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6827    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
M  END
>  <Mol_ID> (333)
333

>  <Formula> (333)
C16H14O3

>  <MolWeight> (333)
254.28056

>  <Cat> (333)
S1645

>  <Name> (333)
Ketoprofen

>  <Synonyms> (333)
RP-19583

>  <Target> (333)
COX

>  <Form> (333)
free base

>  <CAS> (333)
22071-15-4

>  <URL> (333)
http://selleckchem.com/products/Ketoprofen(Actron).html

$$$$
Adenosine.cdx
csChFnd80/04182514562D

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.6157    3.4240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032    2.7240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6943    1.3546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0866    1.2082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6561    2.4872    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1287    3.2914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0207    2.7773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7608    0.3178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7842    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3730    3.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4463    4.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1393    5.0394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2582    3.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5471    2.3771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7946    3.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8678    4.4108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6937    5.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7667    6.5665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  1  0  0  0
  5  7  1  1  0  0  0
  3  8  1  6  0  0  0
  4  9  1  6  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  7  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (334)
334

>  <Formula> (334)
C10H13N5O4

>  <MolWeight> (334)
267.24132

>  <Cat> (334)
S1647

>  <Name> (334)
Adenosine

>  <Synonyms> (334)
N/A

>  <Target> (334)
Adenosine Receptor,Nucleoside Analog/Antimetabolite

>  <Form> (334)
free base

>  <CAS> (334)
58-61-7

>  <URL> (334)
http://selleckchem.com/products/Adenosine(Adenocard).html

$$$$
Artemisinin.cdx
csChFnd80/04182514562D

 23 26  0  0  0  0  0  0  0  0999 V2000
    1.3912    4.5588    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0912    3.3464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4756    3.1377    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5019    4.0900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3973    5.4860    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2405    6.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9027    5.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7632    3.4825    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9200    4.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8153    5.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5540    6.2747    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3973    6.8860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4497    7.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7871    1.7728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1249    1.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1512    2.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9757    2.7825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3636    1.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4354    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6037    5.2588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9560    4.8965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4857    2.1478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  1  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
  5 12  1  6  0  0  0
 11 13  1  6  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  8  1  0  0  0  0
  8 17  1  6  0  0  0
 16 18  1  1  0  0  0
 15 19  2  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  6  0  0  0
 21 22  1  0  0  0  0
  4 22  1  6  0  0  0
  3 23  1  1  0  0  0
M  END
>  <Mol_ID> (335)
335

>  <Formula> (335)
C15H22O5

>  <MolWeight> (335)
282.33218

>  <Cat> (335)
S1282

>  <Name> (335)
Artemisinin

>  <Synonyms> (335)
Qinghaosu,Artemisinine,Coartem,NSC 369397

>  <Target> (335)
ADC Cytotoxin,Anti-infection

>  <Form> (335)
free base

>  <CAS> (335)
63968-64-9

>  <URL> (335)
http://selleckchem.com/products/Artemisinin.html

$$$$
Artesunate.cdx
csChFnd80/04182514562D

 30 33  0  0  0  0  0  0  0  0999 V2000
   11.5918    3.4838    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2242    3.1843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7998    1.8501    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7430    0.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1106    1.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5350    2.4491    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2103    4.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6140    6.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2519    6.3299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1497    5.4667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1374    4.0667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9903    3.4191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9026    2.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7698    3.7672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3454    2.4331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2886    1.3985    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7352    0.4516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1951    5.2953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2589    4.1274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9535    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9586    4.8220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2239    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9778    2.1336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6102    1.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1873    0.5046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703    2.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3027    2.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3628    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7858    4.9261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  2  1  0  0  0  0
  1 12  1  6  0  0  0
  6 13  1  6  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  3  1  0  0  0  0
  3 17  1  6  0  0  0
  9 18  1  0  0  0  0
  2 19  1  6  0  0  0
 18 19  1  0  0  0  0
  9 20  1  1  0  0  0
 11 21  1  1  0  0  0
 16 22  1  1  0  0  0
 15 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (336)
336

>  <Formula> (336)
C19H28O8

>  <MolWeight> (336)
384.42082

>  <Cat> (336)
S2265

>  <Name> (336)
Artesunate (WR-256283)

>  <Synonyms> (336)
WR-256283

>  <Target> (336)
ADC Cytotoxin,STAT

>  <Form> (336)
free base

>  <CAS> (336)
88495-63-0

>  <URL> (336)
http://selleckchem.com/products/Artesunate.html

$$$$
AT101.cdx
csChFnd80/04182514562D

 42 44  0  0  0  0  0  0  0  0999 V2000
    8.1705    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8705    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8705    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7705    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   11.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   12.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   11.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.9090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   12.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   13.4090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    9.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   13.4090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.8090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243   12.0090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.2041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2847   10.1989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  5 14  2  0  0  0  0
  9 14  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  1  0  0  0
 17 18  2  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  1  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 15 24  1  0  0  0  0
 19 24  2  0  0  0  0
  6 16  1  0  0  0  0
 25 26  2  0  0  0  0
 13 25  1  0  0  0  0
 27 28  2  0  0  0  0
 23 27  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 20 29  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 10 32  1  0  0  0  0
 17 35  1  0  0  0  0
  7 36  1  0  0  0  0
 22 37  1  0  0  0  0
 12 38  1  0  0  0  0
 21 39  1  0  0  0  0
 11 40  1  0  0  0  0
  5 41  1  0  0  0  0
 15 42  1  0  0  0  0
M  CFW  18 BOND_GSTEREO 5
M  END
>  <Mol_ID> (337)
337

>  <Formula> (337)
C32H34O10

>  <MolWeight> (337)
578.60636

>  <Cat> (337)
S2812

>  <Name> (337)
(R)-(-)-Gossypol acetic acid

>  <Synonyms> (337)
AT-101 acetic acid, (-)-Gossypol acetic acid, (R)-Gossypol acetic acid

>  <Target> (337)
Apoptosis related,Autophagy,Bcl-2

>  <Form> (337)
free base

>  <CAS> (337)
866541-93-7

>  <URL> (337)
https://www.selleckchem.com/products/at101-acetic-acid.html

$$$$
ZOMIG (zolmitriptan).cdx
csChFnd80/04182514562D

 21 23  0  0  0  0  0  0  0  0999 V2000
    7.2321    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2321    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7760    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5989    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7760    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2072    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5718    4.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0029    5.4764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3676    5.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0694    6.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6032    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3243    2.6694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    0.4166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569    0.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  2 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
 18 21  2  0  0  0  0
 16 15  1  1  0  0  0
M  END
>  <Mol_ID> (338)
338

>  <Formula> (338)
C16H21N3O2

>  <MolWeight> (338)
287.35684

>  <Cat> (338)
S1649

>  <Name> (338)
Zolmitriptan

>  <Synonyms> (338)
BW-311C90

>  <Target> (338)
5-HT Receptor

>  <Form> (338)
free base

>  <CAS> (338)
139264-17-8

>  <URL> (338)
http://selleckchem.com/products/Zolmitriptan(Zomig).html

$$$$
TYZEKA (telbivudine).cdx
csChFnd80/04182514562D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.3376    4.3937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476    3.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099    2.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0622    1.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522    2.6791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6898    4.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6764    5.0179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7234    1.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3998    2.3180    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9015    1.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2996    1.0842    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6619    2.4365    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4878    3.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9644    2.9365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1776    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0486    2.0585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 10  5  1  1  0  0  0
 13 15  1  1  0  0  0
 12 16  1  6  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (339)
339

>  <Formula> (339)
C10H14N2O5

>  <MolWeight> (339)
242.22856

>  <Cat> (339)
S1651

>  <Name> (339)
Telbivudine

>  <Synonyms> (339)
NV 02B

>  <Target> (339)
Reverse Transcriptase

>  <Form> (339)
free base

>  <CAS> (339)
3424-98-4

>  <URL> (339)
http://selleckchem.com/products/Telbivudine(Sebivo).html

$$$$
ATRALIN (tretinoin).cdx
csChFnd80/04182514562D

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142    4.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9191    4.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    2.1049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 12 20  1  0  0  0  0
 16 21  1  0  0  0  0
 18 22  2  0  0  0  0
M  END
>  <Mol_ID> (340)
340

>  <Formula> (340)
C20H28O2

>  <MolWeight> (340)
300.43512

>  <Cat> (340)
S1653

>  <Name> (340)
Tretinoin (NSC 122758)

>  <Synonyms> (340)
Retinoic acid, All-trans Retinoic Acid, ATRA, Vitamin A acid, Vesanoid, Airol, Renova, Atralin, Retin-A, Avita, Stieva-A,NSC 122758

>  <Target> (340)
Retinoid Receptor

>  <Form> (340)
free base

>  <CAS> (340)
302-79-4

>  <URL> (340)
http://selleckchem.com/products/Tretinoin(Aberela).html

$$$$
EZETIMIBE (ezetimibe).cdx
csChFnd80/04182514562D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1049    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0496    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4702    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8702    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8702    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4837    1.8135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5075    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5075    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2951    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7157    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2951    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5075    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5075    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2951    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7157    6.9976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 11  1  0  0  0  0
  8 15  1  1  0  0  0
 11 10  1  6  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 14 24  1  1  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (341)
341

>  <Formula> (341)
C24H21F2NO3

>  <MolWeight> (341)
409.4252464

>  <Cat> (341)
S1655

>  <Name> (341)
Ezetimibe (SCH-58235)

>  <Synonyms> (341)
SCH-58235

>  <Target> (341)
LDL

>  <Form> (341)
free base

>  <CAS> (341)
163222-33-1

>  <URL> (341)
http://selleckchem.com/products/Ezetimibe(Zetia).html

$$$$
TIKOSYN (dofetilide).cdx
csChFnd80/04182514562D

 29 30  0  0  0  0  0  0  0  0999 V2000
    3.6247    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9082    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2183    1.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5114    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9362    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9362    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5114    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1445    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3527    4.1951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.5609    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6527    2.9827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3426    3.2052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  2  0  0  0  0
M  END
>  <Mol_ID> (342)
342

>  <Formula> (342)
C19H27N3O5S2

>  <MolWeight> (342)
441.56478

>  <Cat> (342)
S1658

>  <Name> (342)
Dofetilide

>  <Synonyms> (342)
UK-68798

>  <Target> (342)
Potassium Channel

>  <Form> (342)
free base

>  <CAS> (342)
115256-11-6

>  <URL> (342)
http://selleckchem.com/products/Dofetilide(Tikosyn).html

$$$$
DYNACIRC (isradipine).cdx
csChFnd80/04182514562D

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.4165    7.3889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    5.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.3889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    5.5563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957    6.6889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    7.8215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 12 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 22 27  2  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (343)
343

>  <Formula> (343)
C19H21N3O5

>  <MolWeight> (343)
371.38714

>  <Cat> (343)
S1662

>  <Name> (343)
Isradipine

>  <Synonyms> (343)
PN 200-110

>  <Target> (343)
Calcium Channel

>  <Form> (343)
free base

>  <CAS> (343)
75695-93-1

>  <URL> (343)
http://selleckchem.com/products/Isradipine(Dynacirc).html

$$$$
ESTROGENIC SUBSTANCE (estrone).cdx
csChFnd80/04182514562D

 23 26  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  0  0  0  0
 10 19  1  6  0  0  0
 11 20  1  6  0  0  0
  9 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  2  0  0  0  0
M  END
>  <Mol_ID> (344)
344

>  <Formula> (344)
C18H22O2

>  <MolWeight> (344)
270.36608

>  <Cat> (344)
S1665

>  <Name> (344)
Estrone

>  <Synonyms> (344)
N/A

>  <Target> (344)
Estrogen/progestogen Receptor

>  <Form> (344)
free base

>  <CAS> (344)
53-16-7

>  <URL> (344)
http://selleckchem.com/products/Estrone.html

$$$$
ANCOBON (flucytosine).cdx
csChFnd80/04182514562D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
M  END
>  <Mol_ID> (345)
345

>  <Formula> (345)
C4H4FN3O

>  <MolWeight> (345)
129.0924632

>  <Cat> (345)
S1666

>  <Name> (345)
Flucytosine

>  <Synonyms> (345)
5-Fluorocytosine, 5-FC, NSC 103805, Ro 2-9915

>  <Target> (345)
Fungal

>  <Form> (345)
free base

>  <CAS> (345)
2022-85-7

>  <URL> (345)
http://selleckchem.com/products/Flucytosine(Ancobon).html

$$$$
ALREX (loteprednol etabonate).cdx
csChFnd80/04182514562D

 35 38  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5918    5.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9441    5.2602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9306    6.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2782    5.8857    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.2307    6.9702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8872    6.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5249    7.6996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8973    5.3573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5114    8.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1503   10.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  2  0  0  0  0
  5 24  1  1  0  0  0
  9 25  1  1  0  0  0
 12 26  1  1  0  0  0
 14 27  1  1  0  0  0
 10 28  1  6  0  0  0
 11 29  1  6  0  0  0
 17 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (346)
346

>  <Formula> (346)
C24H31ClO7

>  <MolWeight> (346)
466.95174

>  <Cat> (346)
S1669

>  <Name> (346)
Loteprednol etabonate

>  <Synonyms> (346)
N/A

>  <Target> (346)
Glucocorticoid Receptor

>  <Form> (346)
free base

>  <CAS> (346)
82034-46-6

>  <URL> (346)
http://selleckchem.com/products/Loteprednol-etabonate.html

$$$$
Pregnenolone.cdx
csChFnd80/04182514562D

 26 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    6.2495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    6.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  1  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 17 22  1  1  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 10 25  1  6  0  0  0
 11 26  1  6  0  0  0
M  END
>  <Mol_ID> (347)
347

>  <Formula> (347)
C21H32O2

>  <MolWeight> (347)
316.47758

>  <Cat> (347)
S1914

>  <Name> (347)
Pregnenolone

>  <Synonyms> (347)
3¦Â-Hydroxy-5-pregnen-20-one

>  <Target> (347)
Estrogen/progestogen Receptor

>  <Form> (347)
free base

>  <CAS> (347)
145-13-1

>  <URL> (347)
http://selleckchem.com/products/pregnenolone.html

$$$$
AMINOPHYLLINE (aminophylline).cdx
csChFnd80/04182514562D

 30 31  0  0  0  0  0  0  0  0999 V2000
    4.7540    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1747    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3829    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4319    7.3257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4319    8.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210    9.4230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0102    8.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0102    7.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210    6.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6805    9.1559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8586    8.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6805    6.8937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6427    6.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6427    9.4230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210   10.8211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210    5.2285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4319    0.3349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4319    1.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210    2.4322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0102    1.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0102    0.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210   -0.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6805    2.1652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8586    1.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6805   -0.0971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6427   -0.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6427    2.4322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210    3.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210   -1.7623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  2  0  0  0  0
  7 16  1  0  0  0  0
 10 17  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 22  1  0  0  0  0
 18 27  1  0  0  0  0
 19 28  2  0  0  0  0
 20 29  1  0  0  0  0
 23 30  2  0  0  0  0
M  END
>  <Mol_ID> (348)
348

>  <Formula> (348)
C16H24N10O4

>  <MolWeight> (348)
420.42636

>  <Cat> (348)
S1673

>  <Name> (348)
Aminophylline

>  <Synonyms> (348)
Phyllocontin

>  <Target> (348)
PDE

>  <Form> (348)
Ethylenediamine

>  <CAS> (348)
317-34-0

>  <URL> (348)
http://selleckchem.com/products/Aminophylline(Truphylline).html

$$$$
Amorolfine Hydrochloride.cdx
csChFnd80/04182514562D

 24 24  0  0  0  0  0  0  0  0999 V2000
    3.6289    4.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207    1.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207    1.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    5.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.9875    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6784    5.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    4.9875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    3.5924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3115    3.5875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    4.9875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0991    5.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    5.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9928    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 15  1  0  0  0  0
 20 22  1  1  0  0  0
 18 23  1  1  0  0  0
M  END
>  <Mol_ID> (349)
349

>  <Formula> (349)
C21H36ClNO

>  <MolWeight> (349)
353.96964

>  <Cat> (349)
S1676

>  <Name> (349)
Amorolfine HCl

>  <Synonyms> (349)
Ro 14-4767 HCl

>  <Target> (349)
Fungal

>  <Form> (349)
Hydrochloride

>  <CAS> (349)
78613-38-4

>  <URL> (349)
http://selleckchem.com/products/Amorolfine-Hydrochloride.html

$$$$
AMPHICOL (chloramphenicol).cdx
csChFnd80/04182514562D

 20 20  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4024    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0024    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2873    3.5049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2873    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.7121    3.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    5.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    5.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 10 18  1  1  0  0  0
 11 19  1  1  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (350)
350

>  <Formula> (350)
C11H12Cl2N2O5

>  <MolWeight> (350)
323.12938

>  <Cat> (350)
S1677

>  <Name> (350)
Chloramphenicol

>  <Synonyms> (350)
Chloromycetin

>  <Target> (350)
Antibiotics for Plant Cell Culture,Bacterial,Selection Antibiotics for Transfected Cell

>  <Form> (350)
free base

>  <CAS> (350)
56-75-7

>  <URL> (350)
http://selleckchem.com/products/Chloramphenicol(Chloromycetin).html

$$$$
ANTABUSE (disulfiram).cdx
csChFnd80/04182514562D

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
>  <Mol_ID> (351)
351

>  <Formula> (351)
C10H20N2S4

>  <MolWeight> (351)
296.5392

>  <Cat> (351)
S1680

>  <Name> (351)
Disulfiram (NSC 190940)

>  <Synonyms> (351)
NSC 190940, Tetraethylthiuram disulfide, TETD

>  <Target> (351)
Apoptosis related,COVID-19,Dehydrogenase,Pyroptosis

>  <Form> (351)
free base

>  <CAS> (351)
97-77-8

>  <URL> (351)
http://selleckchem.com/products/Disulfiram(Antabuse).html

$$$$
APRISO (mesalamine).cdx
csChFnd80/04182514562D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  3 10  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
>  <Mol_ID> (352)
352

>  <Formula> (352)
C7H7NO3

>  <MolWeight> (352)
153.13538

>  <Cat> (352)
S1681

>  <Name> (352)
Mesalamine (5-ASA)

>  <Synonyms> (352)
5-Aminosalicylic acid, 5-ASA, Mesalazine, Apriso, Asacol, Pentasa, Canasa

>  <Target> (352)
Immunology & Inflammation related,I¦ÊB/IKK

>  <Form> (352)
free base

>  <CAS> (352)
89-57-6

>  <URL> (352)
http://selleckchem.com/products/Mesalamine(Lialda).html

$$$$
ATROVENT HFA (ipratropium bromide).cdx
csChFnd80/04182514562D

 25 26  0  0  0  0  0  0  0  0999 V2000
    5.0421    9.6192    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    1.3523    5.0254    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0495    4.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6477    5.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9308    6.3381    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3523    7.7893    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    3.2163    5.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9703    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    4.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.1516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2792    8.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6456    8.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8396   10.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9703    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1827    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3952    2.0951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1827    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3952    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6034    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8116    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6076    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6076    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3952    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1827    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1827    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  8 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 18  1  0  0  0  0
M  END
>  <Mol_ID> (353)
353

>  <Formula> (353)
C20H30BrNO3

>  <MolWeight> (353)
412.3611

>  <Cat> (353)
S1683

>  <Name> (353)
Ipratropium Bromide

>  <Synonyms> (353)
N/A

>  <Target> (353)
AChR

>  <Form> (353)
Bromide

>  <CAS> (353)
22254-24-6

>  <URL> (353)
http://selleckchem.com/products/Ipratropium-bromide.html

$$$$
BETAMETHASONE DIPROPIONATE (betamethasone dipropionate).cdx
csChFnd80/04182514562D

 38 41  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2496    6.9749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2295    6.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5771    6.6138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5636    7.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9112    7.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8977    8.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2025    8.9479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    5.3326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2143    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9119    4.1244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2043    6.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6043    6.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 16 23  1  1  0  0  0
 17 24  1  1  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  2  0  0  0  0
 17 32  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 10 37  1  6  0  0  0
 11 38  1  6  0  0  0
M  END
>  <Mol_ID> (354)
354

>  <Formula> (354)
C28H37FO7

>  <MolWeight> (354)
504.5875832

>  <Cat> (354)
S1688

>  <Name> (354)
Betamethasone Dipropionate

>  <Synonyms> (354)
SCH 11460

>  <Target> (354)
Glucocorticoid Receptor

>  <Form> (354)
Free Base

>  <CAS> (354)
5593-20-4

>  <URL> (354)
http://selleckchem.com/products/Betamethasone-Dipropionate(Diprolene).html

$$$$
BETATREX (betamethasone valerate).cdx
csChFnd80/04182514562D

 36 39  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2496    6.9749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2295    6.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5771    6.6138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    5.3326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2143    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9119    4.1244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2043    6.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6043    6.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5942    7.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9942    7.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 16 23  1  1  0  0  0
 17 24  1  1  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 17 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 10 33  1  6  0  0  0
 11 34  1  6  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (355)
355

>  <Formula> (355)
C27H37FO6

>  <MolWeight> (355)
476.5774832

>  <Cat> (355)
S1690

>  <Name> (355)
Betamethasone Valerate

>  <Synonyms> (355)
N/A

>  <Target> (355)
Glucocorticoid Receptor

>  <Form> (355)
free base

>  <CAS> (355)
2152-44-5

>  <URL> (355)
http://selleckchem.com/products/Betamethasone-valerate(Betnovate).html

$$$$
BILTRICIDE (praziquantel).cdx
csChFnd80/04182514562D

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 17  1  0  0  0  0
M  END
>  <Mol_ID> (356)
356

>  <Formula> (356)
C19H24N2O2

>  <MolWeight> (356)
312.40606

>  <Cat> (356)
S1691

>  <Name> (356)
Praziquantel

>  <Synonyms> (356)
N/A

>  <Target> (356)
COVID-19,Parasite

>  <Form> (356)
free base

>  <CAS> (356)
55268-74-1

>  <URL> (356)
http://selleckchem.com/products/Praziquantel(Biltricide).html

$$$$
BUSULFEX (busulfan).cdx
csChFnd80/04182514562D

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.9167    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.2167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    1.9167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    1.2167    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    1.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142    3.1333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9191    3.1333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0013    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4061    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 11  2  0  0  0  0
  2 12  2  0  0  0  0
  9 13  2  0  0  0  0
  9 14  2  0  0  0  0
M  END
>  <Mol_ID> (357)
357

>  <Formula> (357)
C6H14O6S2

>  <MolWeight> (357)
246.30176

>  <Cat> (357)
S1692

>  <Name> (357)
Busulfan (NSC-750)

>  <Synonyms> (357)
NSC-750

>  <Target> (357)
Apoptosis related,DNA alkylator

>  <Form> (357)
free base

>  <CAS> (357)
55-98-1

>  <URL> (357)
http://selleckchem.com/products/Busulfan(Busulfex).html

$$$$
GEMCITABINE (gemcitabine).cdx
csChFnd80/04182514562D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1203    2.2281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    3.2685    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3571    4.4810    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9877    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    3.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9245    5.7555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0120    1.8482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6354    4.5523    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    5.5899    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  2  0  0  0  0
  9  5  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 11 14  1  1  0  0  0
 12 15  1  6  0  0  0
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
>  <Mol_ID> (358)
358

>  <Formula> (358)
C9H11F2N3O4

>  <MolWeight> (358)
263.1981464

>  <Cat> (358)
S1714

>  <Name> (358)
Gemcitabine (LY-188011)

>  <Synonyms> (358)
LY-188011, NSC 613327

>  <Target> (358)
Apoptosis related,Autophagy,DNA/RNA Synthesis,Nucleoside Analog/Antimetabolite

>  <Form> (358)
Free Base

>  <CAS> (358)
95058-81-4

>  <URL> (358)
http://selleckchem.com/products/Gemcitabine(Gemzar).html

$$$$
CARBAMAZEPINE (carbamazepine).cdx
csChFnd80/04182514562D

 18 20  0  0  0  0  0  0  0  0999 V2000
    3.9370    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9370    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    2.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    4.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    5.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    5.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    4.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    2.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    4.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    2.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    1.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2246    1.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5624    2.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8739    3.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8476    4.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7287    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1452    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  1  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  8  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  4  1  0  0  0  0
  2 17  2  0  0  0  0
  2 18  1  0  0  0  0
M  END
>  <Mol_ID> (359)
359

>  <Formula> (359)
C15H12N2O

>  <MolWeight> (359)
236.26858

>  <Cat> (359)
S1693

>  <Name> (359)
Carbamazepine

>  <Synonyms> (359)
NSC 169864

>  <Target> (359)
Autophagy,Sodium Channel

>  <Form> (359)
free base

>  <CAS> (359)
298-46-4

>  <URL> (359)
http://selleckchem.com/products/Carbamazepine(Carbatrol).html

$$$$
CETACORT (hydrocortisone).cdx
csChFnd80/04182514562D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    6.9963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    6.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8288    7.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9798    4.8509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 10 22  1  6  0  0  0
 11 23  1  6  0  0  0
 14 24  1  1  0  0  0
 17 25  1  1  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 17 29  1  6  0  0  0
M  END
>  <Mol_ID> (360)
360

>  <Formula> (360)
C21H30O5

>  <MolWeight> (360)
362.4599

>  <Cat> (360)
S1696

>  <Name> (360)
Hydrocortisone (NSC 10483)

>  <Synonyms> (360)
Cortisol

>  <Target> (360)
Glucocorticoid Receptor

>  <Form> (360)
free base

>  <CAS> (360)
50-23-7

>  <URL> (360)
http://selleckchem.com/products/Hydrocortisone.html

$$$$
DESOWEN (desonide).cdx
csChFnd80/04182514562D

 34 38  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7563    3.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7563    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    5.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1186    6.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1086    5.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1248    2.2876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2295    6.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2496    6.9749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8671    8.3272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 17  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
  5 24  1  1  0  0  0
  9 25  1  1  0  0  0
 14 26  1  1  0  0  0
 12 27  1  1  0  0  0
 16 28  1  1  0  0  0
 10 29  1  6  0  0  0
 11 30  1  6  0  0  0
 17 31  1  1  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <Mol_ID> (361)
361

>  <Formula> (361)
C24H32O6

>  <MolWeight> (361)
416.50728

>  <Cat> (361)
S1701

>  <Name> (361)
Desonide

>  <Synonyms> (361)
N/A

>  <Target> (361)
Glucocorticoid Receptor

>  <Form> (361)
free base

>  <CAS> (361)
638-94-8

>  <URL> (361)
http://selleckchem.com/products/Desonide.html

$$$$
DIDANOSINE (didanosine).cdx
csChFnd80/04182514562D

 17 19  0  0  0  0  0  0  0  0999 V2000
    2.4032    4.1388    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4032    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7347    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5576    3.4388    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7347    4.5714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745    4.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9527    3.4388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7756    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1071    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1071    4.1388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7756    4.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4846    0.9368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8564    0.4326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1475    1.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4744    2.2332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  1  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  8  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 10  1  0  0  0  0
 16 17  2  0  0  0  0
  4  8  1  1  0  0  0
M  END
>  <Mol_ID> (362)
362

>  <Formula> (362)
C10H12N4O3

>  <MolWeight> (362)
236.22728

>  <Cat> (362)
S1702

>  <Name> (362)
Didanosine

>  <Synonyms> (362)
N/A

>  <Target> (362)
Reverse Transcriptase

>  <Form> (362)
free base

>  <CAS> (362)
69655-05-6

>  <URL> (362)
http://selleckchem.com/products/Didanosine(Videx).html

$$$$
DIVALPROEX (divalproex sodium).cdx
csChFnd80/04182514562D

 21 18  0  0  0  0  0  0  0  0999 V2000
    2.7976   14.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1976   14.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   13.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   15.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   15.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   13.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024   16.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8976   13.2726    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.5107    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.8951   15.6932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2663   14.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6663   14.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5688   13.2038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5688   15.6203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3639   15.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3639   13.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7639   15.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4639   16.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7639   13.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4615   11.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (363)
363

>  <Formula> (363)
C16H31NaO4

>  <MolWeight> (363)
310.40471

>  <Cat> (363)
S1703

>  <Name> (363)
Divalproex Sodium

>  <Synonyms> (363)
N/A

>  <Target> (363)
HDAC

>  <Form> (363)
Sodium Salt

>  <CAS> (363)
76584-70-8

>  <URL> (363)
http://selleckchem.com/products/Divalproex-sodium.html

$$$$
ENDOMETRIN (progesterone).cdx
csChFnd80/04182514562D

 26 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    1.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    5.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3853    6.3218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0727    6.9715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 10 19  1  6  0  0  0
 11 20  1  6  0  0  0
  5 21  1  1  0  0  0
  9 22  1  1  0  0  0
 12 23  1  1  0  0  0
 17 24  1  1  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
>  <Mol_ID> (364)
364

>  <Formula> (364)
C21H30O2

>  <MolWeight> (364)
314.4617

>  <Cat> (364)
S1705

>  <Name> (364)
Progesterone (NSC 9704)

>  <Synonyms> (364)
NSC 64377, Pregn-4-ene-3,20-dione,NSC 9704

>  <Target> (364)
Estrogen/progestogen Receptor

>  <Form> (364)
free base

>  <CAS> (364)
57-83-0

>  <URL> (364)
http://selleckchem.com/products/Progesterone(Prometrium).html

$$$$
EPIVIR (lamivudine).cdx
csChFnd80/04182514562D

 15 16  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1203    2.2281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    3.2685    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3571    4.4810    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    3.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2646    4.2514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  9  5  1  6  0  0  0
 11 14  1  6  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (365)
365

>  <Formula> (365)
C8H11N3O3S

>  <MolWeight> (365)
229.25624

>  <Cat> (365)
S1706

>  <Name> (365)
Lamivudine (BCH-189)

>  <Synonyms> (365)
GR109714X, BCH-189

>  <Target> (365)
COVID-19,Reverse Transcriptase

>  <Form> (365)
free base

>  <CAS> (365)
134678-17-4

>  <URL> (365)
http://selleckchem.com/products/Lamivudine(Epivir).html

$$$$
estradiol.cdx
csChFnd80/04182514562D

 23 26  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  0  0  0  0
 10 19  1  6  0  0  0
 11 20  1  6  0  0  0
  9 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
M  END
>  <Mol_ID> (366)
366

>  <Formula> (366)
C18H24O2

>  <MolWeight> (366)
272.38196

>  <Cat> (366)
S1709

>  <Name> (366)
Estradiol

>  <Synonyms> (366)
17¦Â-estradiol, ¦Â-Estradiol, E2, 17¦Â-Oestradiol

>  <Target> (366)
Estrogen/progestogen Receptor,Interleukins

>  <Form> (366)
free base

>  <CAS> (366)
50-28-2

>  <URL> (366)
http://selleckchem.com/products/Estradiol.html

$$$$
EXJADE (deferasirox).cdx
csChFnd80/04182514562D

 28 31  0  0  0  0  0  0  0  0999 V2000
    1.4813    6.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1813    5.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5813    5.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2813    6.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5813    7.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1813    7.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2788    4.1130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9165    2.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0906    1.9982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1786    2.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6769    4.1863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837    8.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0886    8.9544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1813   10.1626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5262    2.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6140    2.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5260    3.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2190    2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0880    0.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950    0.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8886    1.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2409    0.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2308    1.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8685    3.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5162    3.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4792    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1551    4.8557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 10 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 15 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 15  1  0  0  0  0
 21 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (367)
367

>  <Formula> (367)
C21H15N3O4

>  <MolWeight> (367)
373.3615

>  <Cat> (367)
S1712

>  <Name> (367)
Deferasirox (ICL-670)

>  <Synonyms> (367)
CGP-72670, ICL-670

>  <Target> (367)
Ferroptosis,P450 (e.g. CYP17)

>  <Form> (367)
free base

>  <CAS> (367)
201530-41-8

>  <URL> (367)
http://selleckchem.com/products/Deferasirox(Exjade).html

$$$$
DCC-2036.cdx
csChFnd80/04182514562D

 41 45  0  0  0  0  0  0  0  0999 V2000
    8.3036    4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3036    2.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5160    2.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7285    2.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7285    4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5160    4.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9367    2.0728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1449    2.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3574    2.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5698    2.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5698    4.1704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3574    4.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1449    4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7780    2.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9863    2.7704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1945    2.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7780    0.6777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0954    2.0728    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0954    4.8679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8872    4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6789    4.8679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8872    2.7704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4707    4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1917    4.7398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2550    3.6994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9550    2.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3244    2.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075    0.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6875    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9017    6.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9421    7.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6510    8.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3195    8.8433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2791    7.9065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5702    6.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6914    9.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4003   10.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0688   11.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0284   10.2127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
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 15 16  1  0  0  0  0
 14 17  2  0  0  0  0
  2 18  1  0  0  0  0
  1 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
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 32 33  2  0  0  0  0
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M  END
>  <Mol_ID> (368)
368

>  <Formula> (368)
C30H28FN7O3

>  <MolWeight> (368)
553.5868232

>  <Cat> (368)
S2634

>  <Name> (368)
Rebastinib (DCC-2036)

>  <Synonyms> (368)
N/A

>  <Target> (368)
Bcr-Abl

>  <Form> (368)
free base

>  <CAS> (368)
1020172-07-9

>  <URL> (368)
http://selleckchem.com/products/dcc-2036.html

$$$$
FELDENE (piroxicam).cdx
csChFnd80/04182514562D

 23 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.4051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    1.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5620    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9620    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15  9  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 15 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  2  0  0  0  0
 12 23  2  0  0  0  0
M  END
>  <Mol_ID> (369)
369

>  <Formula> (369)
C15H13N3O4S

>  <MolWeight> (369)
331.34642

>  <Cat> (369)
S1713

>  <Name> (369)
Piroxicam

>  <Synonyms> (369)
CP 16171

>  <Target> (369)
COX

>  <Form> (369)
free base

>  <CAS> (369)
36322-90-4

>  <URL> (369)
http://selleckchem.com/products/Piroxicam(Feldene).html

$$$$
GLIPIZIDE (glipizide).cdx
csChFnd80/04182514562D

 31 33  0  0  0  0  0  0  0  0999 V2000
    8.4660    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.8951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5578    6.1076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9578    6.1076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9320    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9320    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1444    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1444    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5651    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
  9 17  2  0  0  0  0
  7 18  2  0  0  0  0
  7 19  2  0  0  0  0
  4 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 24  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (370)
370

>  <Formula> (370)
C21H27N5O4S

>  <MolWeight> (370)
445.53518

>  <Cat> (370)
S1715

>  <Name> (370)
Glipizide

>  <Synonyms> (370)
CP-28720,K 4024

>  <Target> (370)
Potassium Channel

>  <Form> (370)
free base

>  <CAS> (370)
29094-61-9

>  <URL> (370)
http://selleckchem.com/products/Glipizide(Glucotrol).html

$$$$
GLYBURIDE (glyburide).cdx
csChFnd80/04182514562D

 33 35  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5578    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9578    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9320    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    2.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1445    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1445    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9320    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1445    8.3903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   18.1445    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 10 18  2  0  0  0  0
 10 19  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 24  1  0  0  0  0
 29 31  1  0  0  0  0
 26 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (371)
371

>  <Formula> (371)
C23H28ClN3O5S

>  <MolWeight> (371)
494.00352

>  <Cat> (371)
S1716

>  <Name> (371)
Glyburide (Glibenclamide)

>  <Synonyms> (371)
Glibenclamide

>  <Target> (371)
Potassium Channel

>  <Form> (371)
free base

>  <CAS> (371)
10238-21-8

>  <URL> (371)
http://selleckchem.com/products/Glyburide(Diabeta).html

$$$$
HEPSERA (adefovir dipivoxil).cdx
csChFnd80/04182514562D

 34 35  0  0  0  0  0  0  0  0999 V2000
    2.1544    9.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    7.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    6.9702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    7.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    9.0702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    9.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    9.5028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    7.2376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    5.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0353    5.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2436    5.8351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4518    5.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6600    5.8351    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.0600    5.8351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668   11.1653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6600    7.2351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6600    4.4351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2725    6.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4849    5.8351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8849    5.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8748    4.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5137    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0873    5.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8648    3.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4188    7.1241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6600    3.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8682    2.3376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2682    2.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2582    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8021    3.6265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6058    1.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8971    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2481    0.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  6 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 21 26  2  0  0  0  0
 18 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 34  1  0  0  0  0
M  END
>  <Mol_ID> (372)
372

>  <Formula> (372)
C20H32N5O8P

>  <MolWeight> (372)
501.470541

>  <Cat> (372)
S1718

>  <Name> (372)
Adefovir Dipivoxil (GS 0840)

>  <Synonyms> (372)
GS 0840

>  <Target> (372)
Reverse Transcriptase

>  <Form> (372)
free base

>  <CAS> (372)
142340-99-6

>  <URL> (372)
http://selleckchem.com/products/Adefovir-Dipivoxil(Preveon).html

$$$$
HIVID (zalcitabine).cdx
csChFnd80/04182514562D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.4032    3.1207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4032    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7347    1.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5576    2.4207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7347    3.5533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745    3.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9527    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6527    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0527    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7527    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0527    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6527    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9552    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1479    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  1  0  0  0
  4  7  1  1  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  7  1  0  0  0  0
  9 14  2  0  0  0  0
 11 15  1  0  0  0  0
  2  3  1  0  0  0  0
M  END
>  <Mol_ID> (373)
373

>  <Formula> (373)
C9H13N3O3

>  <MolWeight> (373)
211.21782

>  <Cat> (373)
S1719

>  <Name> (373)
Zalcitabine

>  <Synonyms> (373)
NSC 606170, Ro 24-2027/000

>  <Target> (373)
Reverse Transcriptase

>  <Form> (373)
free base

>  <CAS> (373)
7481-89-2

>  <URL> (373)
http://selleckchem.com/products/Zalcitabine.html

$$$$
IMURAN (azathioprine).cdx
csChFnd80/04182514562D

 19 21  0  0  0  0  0  0  0  0999 V2000
    2.2157    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9721    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7950    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9721    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    4.1951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    6.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.5785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    4.3257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1062    7.2210    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.4377    6.7884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8151    8.5904    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.6467    2.9611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 12 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (374)
374

>  <Formula> (374)
C9H7N7O2S

>  <MolWeight> (374)
277.26258

>  <Cat> (374)
S1721

>  <Name> (374)
Azathioprine

>  <Synonyms> (374)
BW 57-322

>  <Target> (374)
Rho

>  <Form> (374)
free base

>  <CAS> (374)
446-86-6

>  <URL> (374)
http://selleckchem.com/products/Azathioprine(Azasan).html

$$$$
INDOCIN (indomethacin).cdx
csChFnd80/04182514562D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    2.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957    4.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    5.2090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3957    4.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.6788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6039    1.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9686    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9021    2.3636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3997    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6039    6.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9686    6.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9054    5.7855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2748    6.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7074    7.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7706    8.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4012    8.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6704    7.5727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0720    7.6982    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 17 24  2  0  0  0  0
 21 25  1  0  0  0  0
M  END
>  <Mol_ID> (375)
375

>  <Formula> (375)
C19H16ClNO4

>  <MolWeight> (375)
357.78764

>  <Cat> (375)
S1723

>  <Name> (375)
Indomethacin (NSC-77541)

>  <Synonyms> (375)
Indometacin,NSC-77541

>  <Target> (375)
COX

>  <Form> (375)
free base

>  <CAS> (375)
53-86-1

>  <URL> (375)
http://selleckchem.com/products/Indomethacin(Indocid).html

$$$$
Levonorgestrel.cdx
csChFnd80/04182514562D

 27 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    5.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    1.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9542    4.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3065    5.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4263    6.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 17 22  1  1  0  0  0
 10 23  1  6  0  0  0
 11 24  1  6  0  0  0
 17 25  1  6  0  0  0
 25 26  3  0  0  0  0
 21 27  1  0  0  0  0
M  END
>  <Mol_ID> (376)
376

>  <Formula> (376)
C21H28O2

>  <MolWeight> (376)
312.44582

>  <Cat> (376)
S1727

>  <Name> (376)
Levonorgestrel

>  <Synonyms> (376)
D-Norgestrel

>  <Target> (376)
Estrogen/progestogen Receptor

>  <Form> (376)
free base

>  <CAS> (376)
797-63-7

>  <URL> (376)
http://selleckchem.com/products/Levonorgestrel(Levonelle).html

$$$$
LOPID (gemfibrozil).cdx
csChFnd80/04182514562D

 18 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    5.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7931    5.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1979    5.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
>  <Mol_ID> (377)
377

>  <Formula> (377)
C15H22O3

>  <MolWeight> (377)
250.33338

>  <Cat> (377)
S1729

>  <Name> (377)
Gemfibrozil

>  <Synonyms> (377)
CI-719

>  <Target> (377)
PPAR

>  <Form> (377)
free base

>  <CAS> (377)
25812-30-0

>  <URL> (377)
http://selleckchem.com/products/Gemfibrozil(Lopid).html

$$$$
LOZOL (indapamide).cdx
csChFnd80/04182514562D

 24 26  0  0  0  0  0  0  0  0999 V2000
    7.6425    4.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6425    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8549    2.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0673    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0673    4.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8549    5.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2756    5.1210    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.2756    2.3259    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.4838    3.0234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5756    1.1134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9756    1.1134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4342    2.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2260    3.0234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4342    0.9307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0178    2.3259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    2.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    1.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5020    0.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8714    0.9335    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.3062    4.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    4.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    2.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9082    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 15  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 17  1  0  0  0  0
 19 24  1  0  0  0  0
M  END
>  <Mol_ID> (378)
378

>  <Formula> (378)
C16H16ClN3O3S

>  <MolWeight> (378)
365.83454

>  <Cat> (378)
S1730

>  <Name> (378)
Indapamide

>  <Synonyms> (378)
N/A

>  <Target> (378)
Others

>  <Form> (378)
free base

>  <CAS> (378)
26807-65-8

>  <URL> (378)
http://selleckchem.com/products/Indapamide(Lozol).html

$$$$
MEDROL (methylprednisolone).cdx
csChFnd80/04182514562D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    3.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    6.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    7.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    7.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    8.3914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3876    6.6547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    2.8076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0019    6.0278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
  7 27  1  6  0  0  0
 10 28  1  6  0  0  0
 11 29  1  6  0  0  0
 17 30  1  6  0  0  0
M  END
>  <Mol_ID> (379)
379

>  <Formula> (379)
C22H30O5

>  <MolWeight> (379)
374.4706

>  <Cat> (379)
S1733

>  <Name> (379)
Methylprednisolone (NSC-19987)

>  <Synonyms> (379)
NSC-19987,U 7532

>  <Target> (379)
ACE,Apoptosis related,Autophagy,Glucocorticoid Receptor,Immunology & Inflammation related,Interleukins

>  <Form> (379)
free base

>  <CAS> (379)
83-43-2

>  <URL> (379)
http://selleckchem.com/products/Methylprednisolone.html

$$$$
MELOXICAM (meloxicam).cdx
csChFnd80/04182514562D

 23 25  0  0  0  0  0  0  0  0999 V2000
    7.2279    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2279    1.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4404    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6528    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6528    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4404    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8652    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0777    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0777    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8652    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4404    5.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    1.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7404    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1404    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    5.4051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6032    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569    5.4023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    5.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3243    3.4406    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  2  0  0  0  0
  3 14  2  0  0  0  0
  1 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (380)
380

>  <Formula> (380)
C14H13N3O4S2

>  <MolWeight> (380)
351.40072

>  <Cat> (380)
S1734

>  <Name> (380)
Meloxicam

>  <Synonyms> (380)
N/A

>  <Target> (380)
COX

>  <Form> (380)
free base

>  <CAS> (380)
71125-38-7

>  <URL> (380)
http://selleckchem.com/products/Meloxicam(Mobic).html

$$$$
Mesna.cdx
csChFnd80/04182514562D

  8  6  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.6976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.7000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0664    1.4000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.6415    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  2  0  0  0  0
M  END
>  <Mol_ID> (381)
381

>  <Formula> (381)
C2H5NaO3S2

>  <MolWeight> (381)
164.17907

>  <Cat> (381)
S1735

>  <Name> (381)
Mesna

>  <Synonyms> (381)
N/A

>  <Target> (381)
Others

>  <Form> (381)
Sodium Salt

>  <CAS> (381)
19767-45-4

>  <URL> (381)
http://selleckchem.com/products/Mesna(Uromitexan).html

$$$$
METHOCARBAMOL (methocarbamol).cdx
csChFnd80/04182514562D

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2831    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    7.0122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    7.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
>  <Mol_ID> (382)
382

>  <Formula> (382)
C11H15NO5

>  <MolWeight> (382)
241.2405

>  <Cat> (382)
S1736

>  <Name> (382)
Methocarbamol

>  <Synonyms> (382)
AHR 85

>  <Target> (382)
Carbonic Anhydrase

>  <Form> (382)
free base

>  <CAS> (382)
532-03-6

>  <URL> (382)
http://selleckchem.com/products/Methocarbamol(Robaxin).html

$$$$
MICARDIS (telmisartan).cdx
csChFnd80/04182514562D

 39 44  0  0  0  0  0  0  0  0999 V2000
    2.4165   11.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165   10.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    9.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   10.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   11.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   12.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    9.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.2904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    7.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    3.3025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1995    1.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5975    1.8769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0993    3.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0113    4.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4063    3.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6253    5.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5373    5.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2303    5.4478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3215    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9435    1.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0655    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7555    7.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0029    7.9630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7839    9.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4012    9.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7656    8.3174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6650   10.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1633   11.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7805   11.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8994   10.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2460    7.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4905    2.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 17  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 21  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 29  2  0  0  0  0
 31 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 32  1  0  0  0  0
 30 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
>  <Mol_ID> (383)
383

>  <Formula> (383)
C33H30N4O2

>  <MolWeight> (383)
514.6169

>  <Cat> (383)
S1738

>  <Name> (383)
Telmisartan

>  <Synonyms> (383)
BIBR 277

>  <Target> (383)
Angiotensin Receptor

>  <Form> (383)
free base

>  <CAS> (383)
144701-48-4

>  <URL> (383)
http://selleckchem.com/products/Telmisartan(Micardis).html

$$$$
MUCINEX (guaifenesin).cdx
csChFnd80/04182514562D

 14 14  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2578    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (384)
384

>  <Formula> (384)
C10H14O4

>  <MolWeight> (384)
198.21576

>  <Cat> (384)
S1740

>  <Name> (384)
Guaifenesin

>  <Synonyms> (384)
N/A

>  <Target> (384)
Others

>  <Form> (384)
free base

>  <CAS> (384)
93-14-1

>  <URL> (384)
http://selleckchem.com/products/Guaifenesin(Guaiphenesin).html

$$$$
NEVIRAPINE (nevirapine).cdx
csChFnd80/04182514562D

 20 23  0  0  0  0  0  0  0  0999 V2000
    3.9370    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9370    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    3.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    4.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    5.6793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    5.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    4.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    3.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2246    2.2676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5624    2.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8739    4.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8476    4.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    4.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    2.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    2.2676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1581    6.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6316    6.9363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  1  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  4  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  8  1  0  0  0  0
 12 17  1  0  0  0  0
  6 18  2  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20  2  1  0  0  0  0
M  END
>  <Mol_ID> (385)
385

>  <Formula> (385)
C15H14N4O

>  <MolWeight> (385)
266.29786

>  <Cat> (385)
S1742

>  <Name> (385)
Nevirapine (NSC 641530)

>  <Synonyms> (385)
NSC 641530,NVP

>  <Target> (385)
Reverse Transcriptase

>  <Form> (385)
free base

>  <CAS> (385)
129618-40-2

>  <URL> (385)
http://selleckchem.com/products/Nevirapine(Viramune).html

$$$$
NIMOTOP (nimodipine).cdx
csChFnd80/04182514562D

 30 31  0  0  0  0  0  0  0  0999 V2000
    4.8497    7.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    5.6073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2831    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    7.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    8.4171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.4955    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.4955    8.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    6.3098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    5.6098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
 11 13  1  0  0  0  0
  5 16  1  0  0  0  0
  1 17  1  0  0  0  0
  4 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 24  2  0  0  0  0
  2 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 25 30  2  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (386)
386

>  <Formula> (386)
C21H26N2O7

>  <MolWeight> (386)
418.44034

>  <Cat> (386)
S1747

>  <Name> (386)
Nimodipine

>  <Synonyms> (386)
BAY E 9736

>  <Target> (386)
Autophagy,Calcium Channel

>  <Form> (386)
free base

>  <CAS> (386)
66085-59-4

>  <URL> (386)
http://selleckchem.com/products/Nimodipine(Nimotop).html

$$$$
OXYTROL (oxybutynin).cdx
csChFnd80/04182514562D

 26 27  0  0  0  0  0  0  0  0999 V2000
    2.9397    4.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6397    5.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9397    6.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5397    6.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8397    5.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5397    4.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6800    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8855    4.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0934    3.4896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3020    4.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0926    2.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5098    3.4883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3050    1.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  9  1  0  0  0  0
 11 16  1  0  0  0  0
  7 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  3  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (387)
387

>  <Formula> (387)
C22H31NO3

>  <MolWeight> (387)
357.48644

>  <Cat> (387)
S1754

>  <Name> (387)
Oxybutynin

>  <Synonyms> (387)
N/A

>  <Target> (387)
AChR

>  <Form> (387)
Free Base

>  <CAS> (387)
5633-20-5

>  <URL> (387)
http://selleckchem.com/products/Oxybutynin(Ditropan).html

$$$$
Pitavastatin calcium.cdx
csChFnd80/04182514562D

 63 68  0  0  0  0  0  0  0  0999 V2000
   12.5069    5.8382    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    0.1925   11.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1925   10.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049    9.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   10.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   11.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049   12.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297    9.4078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8297   17.8076    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4363   12.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5724   11.9483    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0935   13.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9934   14.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5146   15.6518    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.3721   14.0932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9511   11.7052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1925    0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3721    2.6134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 10 22  1  0  0  0  0
 22 23  2  3  0  0  0
 24 23  1  0  0  0  0
 24 25  1  6  0  0  0
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 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
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 58 63  1  6  0  0  0
M  CFW  24 B_NG_STER 3
M  CFW  58 B_NG_STER 3
M  END
>  <Mol_ID> (388)
388

>  <Formula> (388)
C50H46CaF2N2O8

>  <MolWeight> (388)
880.9836464

>  <Cat> (388)
S1759

>  <Name> (388)
Pitavastatin (NK-104) calcium

>  <Synonyms> (388)
NK-104, P-872441, itavastatin, nisvastatin

>  <Target> (388)
Apoptosis related,Autophagy,COVID-19,HMG-CoA Reductase,Mitophagy

>  <Form> (388)
Calcium salt

>  <CAS> (388)
147526-32-7

>  <URL> (388)
http://selleckchem.com/products/Pitavastatin-calcium(Livalo).html

$$$$
PYRAZINAMIDE (pyrazinamide).cdx
csChFnd80/04182514562D

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (389)
389

>  <Formula> (389)
C5H5N3O

>  <MolWeight> (389)
123.1127

>  <Cat> (389)
S1762

>  <Name> (389)
Pyrazinamide

>  <Synonyms> (389)
Pyrazinoic Acid Amide

>  <Target> (389)
Bacterial

>  <Form> (389)
free base

>  <CAS> (389)
98-96-4

>  <URL> (389)
http://selleckchem.com/products/Pyrazinamide(Pyrazinoic-acid-amide).html

$$$$
QUETIAPINE FUMARATE (quetiapine fumarate).cdx
csChFnd80/04182514562D

 62 67  0  0  0  0  0  0  0  0999 V2000
    9.8895    4.9364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1020    5.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3102    4.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5184    5.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7266    4.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9349    5.6364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7266    3.5436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1020    7.0315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4476   14.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3577   13.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5693   12.3056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8726   11.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9607   12.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7491   14.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8726   10.4018    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9685    9.5336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3120    9.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9324   11.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3233   12.3647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5426    8.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5303    7.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8738    7.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2997    8.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   11.1095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0269    9.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4274    9.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1283   11.1151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4271   12.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   12.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5693    3.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7491    5.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8726    1.4623    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9685    0.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3120    0.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9324    2.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3233    3.4253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5426   -0.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5303   -1.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8738   -1.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2997   -0.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292    2.1701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0269    0.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4274    0.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1283    2.1756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4271    3.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246    3.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5196    2.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2208    3.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6109    3.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3511    4.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7470    4.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4872    5.6652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  2  8  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 13  1  0  0  0  0
 16 20  1  0  0  0  0
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 45 46  2  0  0  0  0
 46 40  1  0  0  0  0
 43 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 44  1  0  0  0  0
 45 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 51  1  0  0  0  0
 54 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
M  END
>  <Mol_ID> (390)
390

>  <Formula> (390)
C46H54N6O8S2

>  <MolWeight> (390)
883.08636

>  <Cat> (390)
S1763

>  <Name> (390)
Quetiapine (ICI-204636) fumarate

>  <Synonyms> (390)
ICI-204636 fumarate

>  <Target> (390)
Dopamine Receptor

>  <Form> (390)
Fumarate

>  <CAS> (390)
111974-72-2

>  <URL> (390)
http://selleckchem.com/products/Quetiapine-fumarate(Seroquel).html

$$$$
SPECTRACEF (cefditoren pivoxil).cdx
csChFnd80/04182514562D

 42 45  0  0  0  0  0  0  0  0999 V2000
    9.6186    4.4817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6186    3.0817    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8311    2.3817    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.0435    3.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0435    4.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8311    5.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2560    2.3817    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.4684    3.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4684    4.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2560    5.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2186    4.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2186    3.0817    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5470    1.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9394    0.8659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5088    2.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2321    5.4682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8735    2.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.0847    7.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0197    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (391)
391

>  <Formula> (391)
C25H28N6O7S3

>  <MolWeight> (391)
620.72082

>  <Cat> (391)
S1768

>  <Name> (391)
Cefditoren Pivoxil

>  <Synonyms> (391)
ME-1207

>  <Target> (391)
Antibiotics,Bacterial

>  <Form> (391)
free base

>  <CAS> (391)
117467-28-4

>  <URL> (391)
http://selleckchem.com/products/Cefditoren-pivoxil.html

$$$$
SULFADIAZINE (sulfadiazine).cdx
csChFnd80/04182514562D

 17 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  9  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (392)
392

>  <Formula> (392)
C10H10N4O2S

>  <MolWeight> (392)
250.277

>  <Cat> (392)
S1770

>  <Name> (392)
Sulfadiazine

>  <Synonyms> (392)
N/A

>  <Target> (392)
Antibiotics

>  <Form> (392)
free base

>  <CAS> (392)
68-35-9

>  <URL> (392)
http://selleckchem.com/products/Sulfadiazine.html

$$$$
TARACTAN (chlorprothixene).cdx
csChFnd80/04182514562D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.3879    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    5.5903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
  7 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (393)
393

>  <Formula> (393)
C18H18ClNS

>  <MolWeight> (393)
315.86022

>  <Cat> (393)
S1771

>  <Name> (393)
Chlorprothixene

>  <Synonyms> (393)
Minithixen,Truxal

>  <Target> (393)
Dopamine Receptor

>  <Form> (393)
free base

>  <CAS> (393)
113-59-7

>  <URL> (393)
http://selleckchem.com/products/Chlorprothixene.html

$$$$
TERRAMYCIN (oxytetracycline).cdx
csChFnd80/04182514562D

 35 38  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    2.7927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    2.7927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6911    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.6976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4686    1.1028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1163    0.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  9  2  0  0  0  0
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  2 18  1  0  0  0  0
  6 19  2  0  0  0  0
  3 20  1  6  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 10 23  2  0  0  0  0
 14 24  1  0  0  0  0
 12 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 13  1  0  0  0  0
 28 29  1  0  0  0  0
 11 30  1  1  0  0  0
  5 31  1  6  0  0  0
  4 32  1  6  0  0  0
  7 33  1  6  0  0  0
  8 34  1  6  0  0  0
 11 35  1  6  0  0  0
M  END
>  <Mol_ID> (394)
394

>  <Formula> (394)
C22H24N2O9

>  <MolWeight> (394)
460.43396

>  <Cat> (394)
S1773

>  <Name> (394)
Oxytetracycline (Terramycin)

>  <Synonyms> (394)
Terramycin

>  <Target> (394)
Antibiotics,Bacterial,Selection Antibiotics for Transfected Cell

>  <Form> (394)
free base

>  <CAS> (394)
79-57-2

>  <URL> (394)
http://selleckchem.com/products/Oxytetracycline(Terramycin).html

$$$$
THIOGUANINE (thioguanine).cdx
csChFnd80/04182514562D

 11 12  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
  6 11  2  0  0  0  0
M  END
>  <Mol_ID> (395)
395

>  <Formula> (395)
C5H5N5S

>  <MolWeight> (395)
167.1917

>  <Cat> (395)
S1774

>  <Name> (395)
Thioguanine (NSC 752)

>  <Synonyms> (395)
NSC 752,6-Thioguanine, 2-Amino-6-purinethiol

>  <Target> (395)
DNA Methyltransferase

>  <Form> (395)
free base

>  <CAS> (395)
154-42-7

>  <URL> (395)
http://selleckchem.com/products/Thioguanine.html

$$$$
Thiotepa.cdx
csChFnd80/04182514562D

 11 13  0  0  0  0  0  0  0  0999 V2000
    2.6124    1.4000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  3  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  4  1  0  0  0  0
M  END
>  <Mol_ID> (396)
396

>  <Formula> (396)
C6H12N3PS

>  <MolWeight> (396)
189.218341

>  <Cat> (396)
S1775

>  <Name> (396)
Thiotepa

>  <Synonyms> (396)
Tiofosyl, Tiofosfamid, Triethylenethiophosphoramide

>  <Target> (396)
Antineoplastic and Immunosuppressive Antibiotics

>  <Form> (396)
free base

>  <CAS> (396)
52-24-4

>  <URL> (396)
http://selleckchem.com/products/thiotepa-thioplex.html

$$$$
TRECATOR (ethionamide).cdx
csChFnd80/04182514562D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.8927    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (397)
397

>  <Formula> (397)
C8H10N2S

>  <MolWeight> (397)
166.2434

>  <Cat> (397)
S1777

>  <Name> (397)
Ethionamide

>  <Synonyms> (397)
Bayer 5312

>  <Target> (397)
Antibiotics

>  <Form> (397)
free base

>  <CAS> (397)
536-33-4

>  <URL> (397)
http://selleckchem.com/products/Ethionamide.html

$$$$
TRIFLURIDINE (trifluridine).cdx
csChFnd80/04182514562D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.7782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.6782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.8734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.7782    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.8709    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    8.1758    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.2831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2880    2.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207    1.1287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1207    1.1287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5533    2.4602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9006    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9407    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3282    0.1458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  2  0  0  0  0
  6  8  2  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 15 18  1  1  0  0  0
 16 19  1  6  0  0  0
 19 20  1  0  0  0  0
 13  3  1  6  0  0  0
M  END
>  <Mol_ID> (398)
398

>  <Formula> (398)
C10H11F3N2O5

>  <MolWeight> (398)
296.1999496

>  <Cat> (398)
S1778

>  <Name> (398)
Trifluridine (NSC 75520)

>  <Synonyms> (398)
NSC 529182, NSC 75520, Viroptic, Trifluorothymidine, TFT

>  <Target> (398)
DNA/RNA Synthesis,Thymidylate Synthase

>  <Form> (398)
free base

>  <CAS> (398)
70-00-8

>  <URL> (398)
http://selleckchem.com/products/Trifluridine(Viroptic).html

$$$$
VIDAZA (azacitidine).cdx
csChFnd80/04182514562D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.7390    7.6619    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3867    7.2996    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3134    5.9015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6204    5.3998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5015    6.4878    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2390    8.9644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8947    6.4148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3025    8.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9815    4.0522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9916    3.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3539    1.7099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7062    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6962    2.3376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3338    3.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6440    3.4233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0673    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  1  0  0  0
  5  7  1  1  0  0  0
  2  8  1  6  0  0  0
  4  9  1  6  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
 11 16  2  0  0  0  0
 13 17  1  0  0  0  0
M  END
>  <Mol_ID> (399)
399

>  <Formula> (399)
C8H12N4O5

>  <MolWeight> (399)
244.20468

>  <Cat> (399)
S1782

>  <Name> (399)
Azacitidine (5-Azacytidine)

>  <Synonyms> (399)
5-AzaC,Ladakamycin, AZA,5-Aza, CC-486,NSC 102816,5-Azacytidine

>  <Target> (399)
Autophagy,DNA Methyltransferase,Nucleoside Analog/Antimetabolite

>  <Form> (399)
free base

>  <CAS> (399)
320-67-2

>  <URL> (399)
http://selleckchem.com/products/Azacitidine(Vidaza).html

$$$$
VIRA-A (vidarabine).cdx
csChFnd80/04182514562D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    1.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    5.2546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5190    5.6872    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5190    7.0872    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1875    7.5199    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3646    6.3872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    8.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6476    4.8672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6476    7.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3917    9.1368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  3 10  1  0  0  0  0
 11  9  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 14 16  1  6  0  0  0
 12 17  1  6  0  0  0
 13 18  1  1  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (400)
400

>  <Formula> (400)
C10H13N5O4

>  <MolWeight> (400)
267.24132

>  <Cat> (400)
S1784

>  <Name> (400)
Vidarabine

>  <Synonyms> (400)
N/A

>  <Target> (400)
DNA/RNA Synthesis

>  <Form> (400)
free base

>  <CAS> (400)
5536-17-4

>  <URL> (400)
http://selleckchem.com/products/Vidarabine(Vira-A).html

$$$$
VUMON (teniposide).cdx
csChFnd80/04182514562D

 47 54  0  0  0  0  0  0  0  0999 V2000
   10.6902    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6902    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9026    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1150    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1150    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9026    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4777    6.2903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4777    4.8903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6902    4.1903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9026    4.8903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1108    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1108    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3233    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5357    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5357    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3233    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7439    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7439    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7439    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3233    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1150    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4373    3.9535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0068    2.6745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    2.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3326    1.7841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6801    3.2003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0613    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8488    6.9903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6364    6.2903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6364    4.8903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8488    4.1903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0613    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    4.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    2.7903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6364    2.0903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.7004    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.1554    9.3271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5860   10.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1937   10.4597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  3  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
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 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
  8 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24  9  1  0  0  0  0
 24 25  2  0  0  0  0
  9 26  1  6  0  0  0
  7 27  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
 30 34  1  6  0  0  0
 28 27  1  6  0  0  0
 29 35  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 32 39  1  6  0  0  0
 37 40  1  1  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 40  1  0  0  0  0
  5 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47  6  1  0  0  0  0
 31 36  1  1  0  0  0
M  END
>  <Mol_ID> (401)
401

>  <Formula> (401)
C32H32O13S

>  <MolWeight> (401)
656.65368

>  <Cat> (401)
S1787

>  <Name> (401)
Teniposide

>  <Synonyms> (401)
NSC 122819, VM-26

>  <Target> (401)
Topoisomerase

>  <Form> (401)
free base

>  <CAS> (401)
29767-20-2

>  <URL> (401)
http://selleckchem.com/products/Teniposide(Vumon).html

$$$$
XIFAXAN (rifaximin).cdx
csChFnd80/04182514562D

 57 62  0  0  0  0  0  0  0  0999 V2000
    4.8497    9.9259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    8.5259    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    9.9259    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622   10.6259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    9.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   10.6259    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9119    7.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   10.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415   10.6234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   12.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.5307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    7.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    4.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4871    7.8259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4291    5.7283    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4291    4.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2209    3.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2209    2.2356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0126    5.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   12.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    3.6332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.2332    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    2.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0492    1.2496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.1259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.2210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7781    2.2613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1705    2.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7399    3.3939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9934    0.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3857    1.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9551    2.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1322    3.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2057    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  1  1  0  0  0  0
  5  6  1  0  0  0  0
  6  3  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
  1 11  1  6  0  0  0
  4 12  1  6  0  0  0
  3 13  1  6  0  0  0
  8 14  1  0  0  0  0
  7 15  2  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 18 23  1  0  0  0  0
  2 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 19 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 20  1  0  0  0  0
 30 34  1  0  0  0  0
 31 35  1  0  0  0  0
 25 36  1  6  0  0  0
 26 37  1  6  0  0  0
 37 38  1  0  0  0  0
  6 39  1  1  0  0  0
 32 40  1  0  0  0  0
 40 41  1  0  0  0  0
 29 41  1  0  0  0  0
 33 42  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 41 44  1  6  0  0  0
 24 45  1  1  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
  2 49  1  1  0  0  0
 21 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 22  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 52  1  0  0  0  0
 54 57  1  0  0  0  0
M  END
>  <Mol_ID> (402)
402

>  <Formula> (402)
C43H51N3O11

>  <MolWeight> (402)
785.87854

>  <Cat> (402)
S1790

>  <Name> (402)
Rifaximin

>  <Synonyms> (402)
N/A

>  <Target> (402)
DNA/RNA Synthesis

>  <Form> (402)
free base

>  <CAS> (402)
80621-81-4

>  <URL> (402)
http://selleckchem.com/products/Rifaximin(Xifaxan).html

$$$$
ZOCOR (simvastatin).cdx
csChFnd80/04182514562D

 32 34  0  0  0  0  0  0  0  0999 V2000
    3.6205    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205    0.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4122    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7165    2.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1165    2.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6784    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    8.3879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2536    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    9.0854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    9.0854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    7.6830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  6  0  0  0
  6 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
  9 20  1  1  0  0  0
 10 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 25 29  2  0  0  0  0
 27 30  1  1  0  0  0
 23 31  1  1  0  0  0
  5 32  1  1  0  0  0
M  END
>  <Mol_ID> (403)
403

>  <Formula> (403)
C25H38O5

>  <MolWeight> (403)
418.56622

>  <Cat> (403)
S1792

>  <Name> (403)
Simvastatin (MK 733)

>  <Synonyms> (403)
MK-0733, MK 733

>  <Target> (403)
Apoptosis related,Autophagy,Ferroptosis,HMG-CoA Reductase,Mitophagy

>  <Form> (403)
free base

>  <CAS> (403)
79902-63-9

>  <URL> (403)
http://selleckchem.com/products/Simvastatin(Zocor).html

$$$$
ALTACE (ramipril).cdx
csChFnd80/04182514562D

 30 32  0  0  0  0  0  0  0  0999 V2000
    2.4122    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6247    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    6.9879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    6.2903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4618    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700    6.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    8.3830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8164    4.8980    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1858    4.6069    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8858    5.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9490    6.8597    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1164    3.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0532    2.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3321    3.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2391    8.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2023    9.1579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5659    8.6555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 15  1  1  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 16 15  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 21 19  1  6  0  0  0
 22 27  1  6  0  0  0
 24 28  1  6  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (404)
404

>  <Formula> (404)
C23H32N2O5

>  <MolWeight> (404)
416.51058

>  <Cat> (404)
S1793

>  <Name> (404)
Ramipril

>  <Synonyms> (404)
HOE-498

>  <Target> (404)
ACE,RAAS

>  <Form> (404)
free base

>  <CAS> (404)
87333-19-5

>  <URL> (404)
http://selleckchem.com/products/Ramipril(Altace).html

$$$$
FENOFIBRATE (MICRONIZED) (fenofibrate).cdx
csChFnd80/04182514562D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1909    3.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5909    3.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (405)
405

>  <Formula> (405)
C20H21ClO4

>  <MolWeight> (405)
360.83134

>  <Cat> (405)
S1794

>  <Name> (405)
Fenofibrate (NSC-281319)

>  <Synonyms> (405)
NSC-281319

>  <Target> (405)
Autophagy,P450 (e.g. CYP17),PPAR

>  <Form> (405)
free base

>  <CAS> (405)
49562-28-9

>  <URL> (405)
http://selleckchem.com/products/Fenofibrate(Tricor).html

$$$$
RANEXA (ranolazine).cdx
csChFnd80/04182514562D

 31 33  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.3115    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 20 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 23  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (406)
406

>  <Formula> (406)
C24H33N3O4

>  <MolWeight> (406)
427.53652

>  <Cat> (406)
S1799

>  <Name> (406)
Ranolazine

>  <Synonyms> (406)
CVT 303, RS 43285-003

>  <Target> (406)
Calcium Channel

>  <Form> (406)
Free Base

>  <CAS> (406)
95635-55-5

>  <URL> (406)
http://selleckchem.com/products/Ranolazine(Ranexa).html

$$$$
RANITIDINE (ranitidine).cdx
csChFnd80/04182514562D

 22 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.7042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9912    2.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3893    2.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8910    3.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8030    4.4691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1035    4.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3117    3.5905    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.5199    4.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    3.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9364    4.2880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1446    3.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1446    2.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3570    1.4905    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.3570    0.0905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5695    2.1905    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.5695    3.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3570    4.2905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1201    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  3  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 20 21  1  0  0  0  0
 21 15  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (407)
407

>  <Formula> (407)
C13H23ClN4O3S

>  <MolWeight> (407)
350.86472

>  <Cat> (407)
S1801

>  <Name> (407)
Ranitidine Hydrochloride

>  <Synonyms> (407)
AH19065

>  <Target> (407)
Histamine Receptor

>  <Form> (407)
Hydrochloride

>  <CAS> (407)
66357-59-3

>  <URL> (407)
http://selleckchem.com/products/Ranitidine-hydrochloride(Zantac).html

$$$$
Acipimox.cdx
csChFnd80/04182514562D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (408)
408

>  <Formula> (408)
C6H6N2O3

>  <MolWeight> (408)
154.12344

>  <Cat> (408)
S1806

>  <Name> (408)
Acipimox

>  <Synonyms> (408)
Olbemox,K-9321

>  <Target> (408)
Others

>  <Form> (408)
free base

>  <CAS> (408)
51037-30-0

>  <URL> (408)
http://selleckchem.com/products/Acipimox.html

$$$$
Acyclovir.cdx
csChFnd80/04182514562D

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.8188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.5188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    3.5188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3243    2.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2611    3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5611    5.2023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1917    4.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7569    1.6179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1263    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0631    2.3673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6305    3.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5640    4.7355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5575    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  6  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  8  1  0  0  0  0
 14 15  2  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (409)
409

>  <Formula> (409)
C8H11N5O3

>  <MolWeight> (409)
225.20464

>  <Cat> (409)
S1807

>  <Name> (409)
Aciclovir (BW 248U)

>  <Synonyms> (409)
Acyclovir, Acycloguanosine, Zovirax, ACV, NSC 645011,BW 248U

>  <Target> (409)
Antiviral,Apoptosis related,DNA/RNA Synthesis,Nucleoside Analog/Antimetabolite

>  <Form> (409)
free base

>  <CAS> (409)
59277-89-3

>  <URL> (409)
http://selleckchem.com/products/Acyclovir(Aciclovir).html

$$$$
ADALAT (nifedipine).cdx
csChFnd80/04182514562D

 25 26  0  0  0  0  0  0  0  0999 V2000
    3.6247    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4019    5.2575    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.3884    4.2710    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.7629    6.6051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
  4 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (410)
410

>  <Formula> (410)
C17H18N2O6

>  <MolWeight> (410)
346.33462

>  <Cat> (410)
S1808

>  <Name> (410)
Nifedipine (BAY-a-1040)

>  <Synonyms> (410)
BAY-a-1040

>  <Target> (410)
Calcium Channel

>  <Form> (410)
free base

>  <CAS> (410)
21829-25-4

>  <URL> (410)
http://selleckchem.com/products/Nifedipine(Adalat).html

$$$$
Amiloride hydrochloride.cdx
csChFnd80/04182514562D

 16 15  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8073    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1376    5.3651    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  2  0  0  0  0
 11 14  2  0  0  0  0
  4 15  1  0  0  0  0
M  END
>  <Mol_ID> (411)
411

>  <Formula> (411)
C6H9Cl2N7O

>  <MolWeight> (411)
266.08796

>  <Cat> (411)
S1811

>  <Name> (411)
Amiloride (MK-870) HCl

>  <Synonyms> (411)
MK-870 HCl

>  <Target> (411)
Calcium Channel,Serine Protease,Sodium Channel

>  <Form> (411)
Hydrochloride

>  <CAS> (411)
2016-88-8

>  <URL> (411)
http://selleckchem.com/products/Amiloride-hydrochloride(Midamor).html

$$$$
Baricitinib.cdx
csChFnd80/04182514562D

 26 29  0  0  0  0  0  0  0  0999 V2000
    5.7433    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7533    0.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7634    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7533    2.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4211    0.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7734    0.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0688    1.1347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7734    2.3899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    7.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5260    5.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2190    6.2928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    8.6905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9968    6.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6324    7.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1433    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1433    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5433    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  3  0  0  0  0
  3  6  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  8 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 20 21  2  0  0  0  0
 19 21  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 11 17  1  0  0  0  0
  3  8  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 25 26  1  0  0  0  0
 22 25  1  0  0  0  0
  1 22  1  0  0  0  0
M  END
>  <Mol_ID> (412)
412

>  <Formula> (412)
C16H17N7O2S

>  <MolWeight> (412)
371.41688

>  <Cat> (412)
S2851

>  <Name> (412)
Baricitinib (INCB028050)

>  <Synonyms> (412)
LY3009104

>  <Target> (412)
COVID-19,JAK

>  <Form> (412)
free base

>  <CAS> (412)
1187594-09-7

>  <URL> (412)
http://selleckchem.com/products/baricitinib-ly3009104.html

$$$$
Amlodipine besylate.cdx
csChFnd80/04182514562D

 38 39  0  0  0  0  0  0  0  0999 V2000
    6.0411    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.8927    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4660    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8825    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.5620    4.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5620    3.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.9869    3.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9869    4.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7744    5.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3538    2.4451    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.1413    1.7451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6562    3.6534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0513    1.2369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  3 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
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  4 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 23 28  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 35 38  2  0  0  0  0
M  END
>  <Mol_ID> (413)
413

>  <Formula> (413)
C26H31ClN2O8S

>  <MolWeight> (413)
567.05094

>  <Cat> (413)
S1813

>  <Name> (413)
Amlodipine Besylate

>  <Synonyms> (413)
N/A

>  <Target> (413)
Calcium Channel

>  <Form> (413)
Besylate

>  <CAS> (413)
111470-99-6

>  <URL> (413)
http://selleckchem.com/products/Amlodipine-besylate(Norvasc).html

$$$$
CEENU (lomustine).cdx
csChFnd80/04182514562D

 15 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    4.9098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
>  <Mol_ID> (414)
414

>  <Formula> (414)
C9H16ClN3O2

>  <MolWeight> (414)
233.69524

>  <Cat> (414)
S1840

>  <Name> (414)
Lomustine

>  <Synonyms> (414)
NSC79037, Gleostine, CeeNU, CCNU

>  <Target> (414)
DNA/RNA Synthesis

>  <Form> (414)
free base

>  <CAS> (414)
13010-47-4

>  <URL> (414)
http://selleckchem.com/products/Lomustine(CeeNU).html

$$$$
CHENIX (chenodiol).cdx
csChFnd80/04182514562D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2266    7.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  6  0  0  0
  8 19  1  6  0  0  0
  5 20  1  1  0  0  0
  4 21  1  1  0  0  0
 10 22  1  6  0  0  0
 11 23  1  6  0  0  0
 17 24  1  6  0  0  0
  9 25  1  1  0  0  0
 12 26  1  1  0  0  0
 17 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
M  END
>  <Mol_ID> (415)
415

>  <Formula> (415)
C24H40O4

>  <MolWeight> (415)
392.572

>  <Cat> (415)
S1843

>  <Name> (415)
Chenodeoxycholic Acid

>  <Synonyms> (415)
Chenodiol, Chenodesoxycholic acid, Chenocholic acid,CDCA

>  <Target> (415)
FXR

>  <Form> (415)
free base

>  <CAS> (415)
474-25-9

>  <URL> (415)
http://selleckchem.com/products/Chenodeoxycholic-acid.html

$$$$
cimetidine.cdx
csChFnd80/04182514562D

 17 17  0  0  0  0  0  0  0  0999 V2000
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    2.2200    2.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6527    3.8909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5200    4.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3874    3.8909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0401    1.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4401    1.4307    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4300    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8300    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5300    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9300    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6276    2.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6276    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0276    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0276    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4276    2.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  3  0  0  0  0
M  END
>  <Mol_ID> (416)
416

>  <Formula> (416)
C10H16N6S

>  <MolWeight> (416)
252.33924

>  <Cat> (416)
S1845

>  <Name> (416)
Cimetidine

>  <Synonyms> (416)
SKF-92334

>  <Target> (416)
Histamine Receptor

>  <Form> (416)
free base

>  <CAS> (416)
51481-61-9

>  <URL> (416)
http://selleckchem.com/products/Cimetidine(Tagamet).html

$$$$
clemastine fumarate.cdx
csChFnd80/04182514562D

 32 33  0  0  0  0  0  0  0  0999 V2000
    8.2569    5.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2569    4.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4693    3.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    4.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    5.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4693    6.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8900    6.4325    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.0487    3.6373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8404    4.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    4.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    3.6373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9368    4.2067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    2.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0386    2.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2487    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3487    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6467    5.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3547    6.7849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5672    7.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7754    6.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9836    7.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1918    6.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4001    7.4849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5672    8.8800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1918    5.3922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
  8 17  1  1  0  0  0
  8 18  1  6  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 17  1  0  0  0  0
 13 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 26 31  2  0  0  0  0
 29 32  2  0  0  0  0
M  END
>  <Mol_ID> (417)
417

>  <Formula> (417)
C25H30ClNO5

>  <MolWeight> (417)
459.9624

>  <Cat> (417)
S1847

>  <Name> (417)
Clemastine (HS-592) fumarate

>  <Synonyms> (417)
HS-592 fumarate, Meclastine fumarate

>  <Target> (417)
Autophagy,Histamine Receptor,mTOR

>  <Form> (417)
Fumarate

>  <CAS> (417)
14976-57-9

>  <URL> (417)
http://selleckchem.com/products/Clemastine-Fumarate.html

$$$$
Daidzein.cdx
csChFnd80/04182514562D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  2 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
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 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (418)
418

>  <Formula> (418)
C15H10O4

>  <MolWeight> (418)
254.2375

>  <Cat> (418)
S1849

>  <Name> (418)
Daidzein

>  <Synonyms> (418)
N/A

>  <Target> (418)
PPAR

>  <Form> (418)
free base

>  <CAS> (418)
486-66-8

>  <URL> (418)
http://selleckchem.com/products/Daidzein.html

$$$$
LANIAZID (isoniazid).cdx
csChFnd80/04182514562D

 10 10  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (419)
419

>  <Formula> (419)
C6H7N3O

>  <MolWeight> (419)
137.13928

>  <Cat> (419)
S1937

>  <Name> (419)
Isoniazid

>  <Synonyms> (419)
N/A

>  <Target> (419)
Fatty Acid Synthase

>  <Form> (419)
free base

>  <CAS> (419)
54-85-3

>  <URL> (419)
http://selleckchem.com/products/Isoniazid(Tubizid).html

$$$$
LEVOFLOXACIN (levofloxacin).cdx
csChFnd80/04182514562D

 27 30  0  0  0  0  0  0  0  0999 V2000
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    1.3976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    5.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2665    6.9474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  7  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  2  0  0  0  0
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 16 17  2  0  0  0  0
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 23 24  1  0  0  0  0
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 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 13 27  1  6  0  0  0
M  END
>  <Mol_ID> (420)
420

>  <Formula> (420)
C18H20FN3O4

>  <MolWeight> (420)
361.3675032

>  <Cat> (420)
S1940

>  <Name> (420)
Levofloxacin

>  <Synonyms> (420)
Fluoroquinolone

>  <Target> (420)
Topoisomerase

>  <Form> (420)
Free Base

>  <CAS> (420)
100986-85-4

>  <URL> (420)
http://selleckchem.com/products/levofloxacin-levaquin.html

$$$$
LEXXEL (enalapril maleate).cdx
csChFnd80/04182514562D

 35 35  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8776    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2831    2.1776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7079    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.8776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    0.7776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2038    2.3062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1438    3.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4414    4.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0672    4.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4949    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4545    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8263    0.5042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4606    2.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1630    0.9170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5679    0.9170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2703    2.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5679    3.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1630    3.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6703    2.1337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0606    2.1337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 16 18  1  1  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 21 25  1  1  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 28 29  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
 31 34  1  0  0  0  0
 28 35  2  0  0  0  0
M  END
>  <Mol_ID> (421)
421

>  <Formula> (421)
C24H32N2O9

>  <MolWeight> (421)
492.51888

>  <Cat> (421)
S1941

>  <Name> (421)
Enalapril Maleate

>  <Synonyms> (421)
MK-421 Maleate

>  <Target> (421)
ACE,RAAS

>  <Form> (421)
Maleate

>  <CAS> (421)
76095-16-4

>  <URL> (421)
http://selleckchem.com/products/Enalapril-maleate(Vasotec).html

$$$$
MENADIONE (menadione).cdx
csChFnd80/04182514562D

 13 14  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  7 12  2  0  0  0  0
  9 13  1  0  0  0  0
M  END
>  <Mol_ID> (422)
422

>  <Formula> (422)
C11H8O2

>  <MolWeight> (422)
172.18002

>  <Cat> (422)
S1949

>  <Name> (422)
Menadione (NSC 4170)

>  <Synonyms> (422)
Vitamin K3,NSC 4170

>  <Target> (422)
CDK,DNA/RNA Synthesis,phosphatase

>  <Form> (422)
free base

>  <CAS> (422)
58-27-5

>  <URL> (422)
http://selleckchem.com/products/Menadione.html

$$$$
Metformin hydrochloride.cdx
csChFnd80/04182514562D

 10  8  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8140    1.9976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  2  0  0  0  0
  4  9  2  0  0  0  0
M  END
>  <Mol_ID> (423)
423

>  <Formula> (423)
C4H12ClN5

>  <MolWeight> (423)
165.62458

>  <Cat> (423)
S1950

>  <Name> (423)
Metformin HCl

>  <Synonyms> (423)
1,1-Dimethylbiguanide HCl

>  <Target> (423)
Autophagy,Carbohydrate Metabolism,JNK,Mitophagy,p38 MAPK

>  <Form> (423)
Hydrochloride

>  <CAS> (423)
1115-70-4

>  <URL> (423)
http://selleckchem.com/products/Metformin-hydrochloride(Glucophage).html

$$$$
Methoxsalen.cdx
csChFnd80/04182514562D

 16 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    2.3601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    4.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
  2 14  2  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (424)
424

>  <Formula> (424)
C12H8O4

>  <MolWeight> (424)
216.18952

>  <Cat> (424)
S1952

>  <Name> (424)
Methoxsalen

>  <Synonyms> (424)
Xanthotoxin, NCI-C55903

>  <Target> (424)
P450 (e.g. CYP17)

>  <Form> (424)
free base

>  <CAS> (424)
298-81-7

>  <URL> (424)
http://selleckchem.com/products/Methoxsalen(Oxsoralen).html

$$$$
Miconazole nitrate.cdx
csChFnd80/04182514562D

 29 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3285    4.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    5.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5653    6.5737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1959    6.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.1951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.5248    1.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7373    2.3188    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   15.7373    3.7139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9455    1.6212    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 14  1  0  0  0  0
 12 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 12  1  0  0  0  0
 23 24  1  0  0  0  0
 21 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (425)
425

>  <Formula> (425)
C18H15Cl4N3O4

>  <MolWeight> (425)
479.1414

>  <Cat> (425)
S1956

>  <Name> (425)
Miconazole Nitrate

>  <Synonyms> (425)
NSC 169434 Nitrate

>  <Target> (425)
Fungal

>  <Form> (425)
Nitrate

>  <CAS> (425)
22832-87-7

>  <URL> (425)
http://selleckchem.com/products/Miconazole-nitrate.html

$$$$
MYSOLINE (primidone).cdx
csChFnd80/04182514562D

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4148    4.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273    3.9273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2249    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5249    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.7349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  5 16  2  0  0  0  0
M  END
>  <Mol_ID> (426)
426

>  <Formula> (426)
C12H14N2O2

>  <MolWeight> (426)
218.25176

>  <Cat> (426)
S1965

>  <Name> (426)
Primidone

>  <Synonyms> (426)
NCI-C56360

>  <Target> (426)
Sodium Channel

>  <Form> (426)
free base

>  <CAS> (426)
125-33-7

>  <URL> (426)
http://selleckchem.com/products/Primidone(Mysoline).html

$$$$
Nefiracetam.cdx
csChFnd80/04182514562D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.4595    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4595    2.1544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8844    3.5544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0926    4.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719    5.6495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3050    3.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5175    4.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5175    5.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3050    6.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0926    5.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8844    6.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3050    2.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7595    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1595    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5921    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  2  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  5  1  0  0  0  0
 11 12  1  0  0  0  0
  7 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17  2  1  0  0  0  0
 14 18  2  0  0  0  0
M  END
>  <Mol_ID> (427)
427

>  <Formula> (427)
C14H18N2O2

>  <MolWeight> (427)
246.30492

>  <Cat> (427)
S1969

>  <Name> (427)
Nefiracetam

>  <Synonyms> (427)
DZL 221

>  <Target> (427)
GABA Receptor

>  <Form> (427)
free base

>  <CAS> (427)
77191-36-7

>  <URL> (427)
http://selleckchem.com/products/Nefiracetam(Translon).html

$$$$
Nicorandil.cdx
csChFnd80/04182514562D

 15 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.1000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.9035    2.8000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.6911    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
>  <Mol_ID> (428)
428

>  <Formula> (428)
C8H9N3O4

>  <MolWeight> (428)
211.17476

>  <Cat> (428)
S1971

>  <Name> (428)
Nicorandil

>  <Synonyms> (428)
SG-75

>  <Target> (428)
Potassium Channel

>  <Form> (428)
free base

>  <CAS> (428)
65141-46-0

>  <URL> (428)
http://selleckchem.com/products/Nicorandil(Ikorel).html

$$$$
Nolvadex (Tamoxifen Citrate).cdx
csChFnd80/04182514562D

 41 42  0  0  0  0  0  0  0  0999 V2000
    6.0368    8.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9402    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3029    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5154    3.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0905    3.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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 17 18  1  0  0  0  0
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 33 38  1  0  0  0  0
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 32 33  1  0  0  0  0
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 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
M  END
>  <Mol_ID> (429)
429

>  <Formula> (429)
C32H37NO8

>  <MolWeight> (429)
563.63808

>  <Cat> (429)
S1972

>  <Name> (429)
Tamoxifen (ICI 46474) Citrate

>  <Synonyms> (429)
Istubal,ICI 46474 Citrate

>  <Target> (429)
Apoptosis related,Autophagy,Estrogen/progestogen Receptor,HSP (HSP90)

>  <Form> (429)
Citrate

>  <CAS> (429)
54965-24-1

>  <URL> (429)
http://selleckchem.com/products/Tamoxifen-Citrate(Nolvadex).html

$$$$
PROPYLTHIOURACIL (propylthiouracil).cdx
csChFnd80/04182514562D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6247    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4165    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.0024    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  2  0  0  0  0
  4 11  2  0  0  0  0
M  END
>  <Mol_ID> (430)
430

>  <Formula> (430)
C7H10N2OS

>  <MolWeight> (430)
170.2321

>  <Cat> (430)
S1988

>  <Name> (430)
Propylthiouracil

>  <Synonyms> (430)
NSC 6498, NSC 70461

>  <Target> (430)
Peroxidases

>  <Form> (430)
free base

>  <CAS> (430)
51-52-5

>  <URL> (430)
http://selleckchem.com/products/Propylthiouracil.html

$$$$
untitled.cdx
csChFnd80/04182514562D

 31 33  0  0  0  0  0  0  0  0999 V2000
    7.2788    9.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    8.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    7.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121    8.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121    9.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955   10.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246   10.5152    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    7.7104    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    6.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    5.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    6.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  3  9  1  0  0  0  0
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 25 28  1  0  0  0  0
 20 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
M  END
>  <Mol_ID> (431)
431

>  <Formula> (431)
C23H23ClFNO5

>  <MolWeight> (431)
447.8838232

>  <Cat> (431)
S2001

>  <Name> (431)
Elvitegravir (JTK-303)

>  <Synonyms> (431)
GS-9137,JTK-303,D06677

>  <Target> (431)
Integrase

>  <Form> (431)
free base

>  <CAS> (431)
697761-98-1

>  <URL> (431)
http://selleckchem.com/products/Elvitegravir.html

$$$$
untitled.cdx
csChFnd80/04182514562D

 37 41  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    5.1851    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    4.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2166    6.5802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (432)
432

>  <Formula> (432)
C29H41F2N5O

>  <MolWeight> (432)
513.6655464

>  <Cat> (432)
S2003

>  <Name> (432)
Maraviroc (UK-427857)

>  <Synonyms> (432)
Celsentri,UK-427857

>  <Target> (432)
CCR,HIV

>  <Form> (432)
free base

>  <CAS> (432)
376348-65-1

>  <URL> (432)
http://selleckchem.com/products/Maraviroc.html

$$$$
Raltegravir.cdx
csChFnd80/04182514562D

 32 34  0  0  0  0  0  0  0  0999 V2000
    8.4446    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8694    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1356    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1356    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9232    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7108    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3439    4.1903    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
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  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  5  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
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 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 20 15  1  0  0  0  0
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  4 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (433)
433

>  <Formula> (433)
C20H21FN6O5

>  <MolWeight> (433)
444.4163432

>  <Cat> (433)
S2005

>  <Name> (433)
Raltegravir (MK-0518)

>  <Synonyms> (433)
MK-0518

>  <Target> (433)
Integrase

>  <Form> (433)
free base

>  <CAS> (433)
518048-05-0

>  <URL> (433)
http://selleckchem.com/products/Raltegravir-(MK-0518).html

$$$$
pyrimethamine.cdx
csChFnd80/04182514562D

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    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0538    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  1  0  0  0  0
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 11 12  2  0  0  0  0
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 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (434)
434

>  <Formula> (434)
C12H13ClN4

>  <MolWeight> (434)
248.71142

>  <Cat> (434)
S2006

>  <Name> (434)
Pyrimethamine

>  <Synonyms> (434)
RP 4753

>  <Target> (434)
DHFR

>  <Form> (434)
free base

>  <CAS> (434)
58-14-0

>  <URL> (434)
http://selleckchem.com/products/Pyrimethamine.html

$$$$
Sulindac.cdx
csChFnd80/04182514562D

 25 27  0  0  0  0  0  0  0  0999 V2000
    8.1539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2539    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5539    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1539    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4539    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6490    1.2124    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
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   12.3466    0.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
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  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 11  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  2  0  0  0  0
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 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (435)
435

>  <Formula> (435)
C20H17FO3S

>  <MolWeight> (435)
356.4105832

>  <Cat> (435)
S2007

>  <Name> (435)
Sulindac

>  <Synonyms> (435)
MK-231

>  <Target> (435)
COX

>  <Form> (435)
free base

>  <CAS> (435)
38194-50-2

>  <URL> (435)
http://selleckchem.com/products/Sulindac(Clinoril).html

$$$$
Silibinin.cdx
csChFnd80/04182514562D

 35 39  0  0  0  0  0  0  0  0999 V2000
    6.0538    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.4786    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13  8  1  1  0  0  0
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M  END
>  <Mol_ID> (436)
436

>  <Formula> (436)
C25H22O10

>  <MolWeight> (436)
482.43618

>  <Cat> (436)
S2357

>  <Name> (436)
Silibinin (NSC 651520)

>  <Synonyms> (436)
Silybin, Silibinin A, Silymarin I, Flavobin

>  <Target> (436)
Others

>  <Form> (436)
free base

>  <CAS> (436)
22888-70-6

>  <URL> (436)
http://selleckchem.com/products/Silibinin(Silybin).html

$$$$
Silymarin.cdx
csChFnd80/04182514562D

 35 39  0  0  0  0  0  0  0  0999 V2000
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   16.0927    6.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6927    6.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6903    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7903    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7903    7.2662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 10 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 11  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
  6 28  1  0  0  0  0
  1 29  1  0  0  0  0
 29 30  1  0  0  0  0
  7  8  1  0  0  0  0
  8 31  1  0  0  0  0
 31 32  1  0  0  0  0
 20 33  2  0  0  0  0
 24 34  1  0  0  0  0
 26 35  1  0  0  0  0
M  END
>  <Mol_ID> (437)
437

>  <Formula> (437)
C25H22O10

>  <MolWeight> (437)
482.43618

>  <Cat> (437)
S2358

>  <Name> (437)
Silymarin

>  <Synonyms> (437)
Silybin B

>  <Target> (437)
Antioxidant

>  <Form> (437)
free base

>  <CAS> (437)
65666-07-1

>  <URL> (437)
http://selleckchem.com/products/Silymarin(Silybin-B).html

$$$$
Sinomenine.cdx
csChFnd80/04182514562D

 25 28  0  0  0  0  0  0  0  0999 V2000
    2.4207    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    4.8951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2789    3.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4683    4.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 12 19  2  0  0  0  0
 18 20  1  0  0  0  0
  9 21  1  6  0  0  0
  7 22  1  6  0  0  0
 21 23  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
  8 25  1  6  0  0  0
M  END
>  <Mol_ID> (438)
438

>  <Formula> (438)
C19H23NO4

>  <MolWeight> (438)
329.39022

>  <Cat> (438)
S2359

>  <Name> (438)
Sinomenine

>  <Synonyms> (438)
Cucoline, Kukoline

>  <Target> (438)
Immunology & Inflammation related

>  <Form> (438)
free base

>  <CAS> (438)
115-53-7

>  <URL> (438)
http://selleckchem.com/products/Sinomenine(Cucoline).html

$$$$
Tangeretin.cdx
csChFnd80/04182514562D

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.5605    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5605    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9854    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9854    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1978    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4103    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4103    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1978    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6185    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1978    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8309    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0434    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0434    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8309    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6185    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2516    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4640    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5605    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5605    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
  7 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
  6 20  1  0  0  0  0
  1 21  1  0  0  0  0
 20 22  1  0  0  0  0
 23 21  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
  2 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (439)
439

>  <Formula> (439)
C20H20O7

>  <MolWeight> (439)
372.3686

>  <Cat> (439)
S2363

>  <Name> (439)
Tangeretin

>  <Synonyms> (439)
Tangeritin

>  <Target> (439)
Antioxidant

>  <Form> (439)
free base

>  <CAS> (439)
481-53-8

>  <URL> (439)
http://selleckchem.com/products/Tangeretin(Tangeritin).html

$$$$
Tanshinone IIA.cdx
csChFnd80/04182514562D

 22 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    3.5798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    5.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.5076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8248    7.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
 14 20  2  0  0  0  0
 13 21  2  0  0  0  0
 17 22  1  0  0  0  0
M  END
>  <Mol_ID> (440)
440

>  <Formula> (440)
C19H18O3

>  <MolWeight> (440)
294.34442

>  <Cat> (440)
S2365

>  <Name> (440)
Tanshinone IIA

>  <Synonyms> (440)
Tanshinone B

>  <Target> (440)
Lipase

>  <Form> (440)
free base

>  <CAS> (440)
568-72-9

>  <URL> (440)
http://selleckchem.com/products/Tanshinone-IIA(Tanshinone-B).html

$$$$
Troxerutin.cdx
csChFnd80/04182514562D

 52 56  0  0  0  0  0  0  0  0999 V2000
    4.8371    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7490    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7490    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9615    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9615    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6869    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1117    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8993    9.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6869    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0496    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    9.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    8.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.0976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538   10.4976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413   11.1976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289   10.4976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    9.0976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    8.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    9.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   12.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   11.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   11.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   10.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    6.3024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13  9  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 17  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 26 13  1  6  0  0  0
 26 27  1  0  0  0  0
 28 10  2  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 27  1  0  0  0  0
  6 33  1  0  0  0  0
  2 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 32 38  1  6  0  0  0
 38 39  1  0  0  0  0
 40 39  1  6  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 40  1  0  0  0  0
 30 46  1  6  0  0  0
 44 47  1  1  0  0  0
 42 48  1  1  0  0  0
 43 49  1  6  0  0  0
 41 50  1  1  0  0  0
 31 51  1  1  0  0  0
 29 52  1  1  0  0  0
M  END
>  <Mol_ID> (441)
441

>  <Formula> (441)
C33H42O19

>  <MolWeight> (441)
742.67518

>  <Cat> (441)
S2369

>  <Name> (441)
Troxerutin

>  <Synonyms> (441)
N/A

>  <Target> (441)
NLR,ROS

>  <Form> (441)
free base

>  <CAS> (441)
7085-55-4

>  <URL> (441)
http://selleckchem.com/products/Troxerutin.html

$$$$

csChFnd80/04182514562D

 36 40  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.0124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.0124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    5.4124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    6.1124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    8.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    7.5124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.7124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.6124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    9.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    3.3173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    5.4100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
 22 25  1  1  0  0  0
 18 26  1  1  0  0  0
  9 27  1  1  0  0  0
  5 28  1  1  0  0  0
  2 29  1  1  0  0  0
  4 30  1  6  0  0  0
 10 31  1  6  0  0  0
 11 32  1  6  0  0  0
 21 33  1  6  0  0  0
 17 34  1  1  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
M  END
>  <Mol_ID> (442)
442

>  <Formula> (442)
C30H48O3

>  <MolWeight> (442)
456.70032

>  <Cat> (442)
S2370

>  <Name> (442)
Ursolic Acid

>  <Synonyms> (442)
NSC 167406, NSC-4060, Prunol, Urson, Malol

>  <Target> (442)
Others

>  <Form> (442)
free base

>  <CAS> (442)
77-52-1

>  <URL> (442)
http://selleckchem.com/products/Ursolic-acid(Malol).html

$$$$
5-HTP.cdx
csChFnd80/04182514562D

 16 17  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4622    4.8963    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8933    6.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9598    7.2599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2579    6.5132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0975    4.6062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (443)
443

>  <Formula> (443)
C11H12N2O3

>  <MolWeight> (443)
220.22458

>  <Cat> (443)
S2374

>  <Name> (443)
5-hydroxytryptophan (5-HTP)

>  <Synonyms> (443)
NSC-92523

>  <Target> (443)
Others

>  <Form> (443)
free base

>  <CAS> (443)
56-69-9

>  <URL> (443)
http://selleckchem.com/products/5-hydroxytryptophan(5-HTP).html

$$$$
D-Mannitol.cdx
csChFnd80/04182514562D

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2788    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  9  1  6  0  0  0
  6 10  1  6  0  0  0
  4 11  1  1  0  0  0
  5 12  1  1  0  0  0
M  END
>  <Mol_ID> (444)
444

>  <Formula> (444)
C6H14O6

>  <MolWeight> (444)
182.17176

>  <Cat> (444)
S2381

>  <Name> (444)
D-Mannitol

>  <Synonyms> (444)
Osmitrol

>  <Target> (444)
Others

>  <Form> (444)
free base

>  <CAS> (444)
69-65-8

>  <URL> (444)
http://selleckchem.com/products/D-Mannitol(Osmitrol).html

$$$$
Gastrodin.cdx
csChFnd80/04182514562D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  1  0  0  0
  6  8  1  1  0  0  0
  2  9  1  1  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
  1 18  1  6  0  0  0
  3 19  1  6  0  0  0
  8 20  1  0  0  0  0
M  END
>  <Mol_ID> (445)
445

>  <Formula> (445)
C13H18O7

>  <MolWeight> (445)
286.27782

>  <Cat> (445)
S2383

>  <Name> (445)
Gastrodin

>  <Synonyms> (445)
Gastrodine

>  <Target> (445)
Immunology & Inflammation related

>  <Form> (445)
free base

>  <CAS> (445)
62499-27-8

>  <URL> (445)
http://selleckchem.com/products/Gastrodin(Gastrodine).html

$$$$
Indirubin.cdx
csChFnd80/04182514562D

 20 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    5.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    7.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    8.1635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    7.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    4.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3646    3.4388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5190    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5190    4.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8964    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2683    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5594    1.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6476    4.9589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  2  0  0  0  0
  7 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 15 20  2  0  0  0  0
M  END
>  <Mol_ID> (446)
446

>  <Formula> (446)
C16H10N2O2

>  <MolWeight> (446)
262.2628

>  <Cat> (446)
S2386

>  <Name> (446)
Indirubin?(NSC 105327)

>  <Synonyms> (446)
NSC 105327

>  <Target> (446)
GSK-3

>  <Form> (446)
free base

>  <CAS> (446)
479-41-4

>  <URL> (446)
http://selleckchem.com/products/Indirubin.html

$$$$
L-carnitine.cdx
csChFnd80/04182514562D

 11 10  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.4024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8540    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.4024    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.2788    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  3  9  1  6  0  0  0
  1 10  1  0  0  0  0
  1 11  2  0  0  0  0
M  END
>  <Mol_ID> (447)
447

>  <Formula> (447)
C7H15NO3

>  <MolWeight> (447)
161.1989

>  <Cat> (447)
S2388

>  <Name> (447)
L-carnitine

>  <Synonyms> (447)
Levocarnitine,Carnitor, vitamin BT, Karnitin,L(-)-Carnitine

>  <Target> (447)
Others

>  <Form> (447)
quaternary-N  salt

>  <CAS> (447)
541-15-1

>  <URL> (447)
http://selleckchem.com/products/L-carnitine(Levocarnitine).html

$$$$
Naringin Dihydrochalcone.cdx
csChFnd80/04182514562D

 42 45  0  0  0  0  0  0  0  0999 V2000
    8.4307    7.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4307    8.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6434    9.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8562    8.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8562    7.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6434    6.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6434   10.8545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0647    6.6607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0647    9.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2733    8.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4818    9.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6904    8.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0647   10.8521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9032    9.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1159    8.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1159    7.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9032    6.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6904    7.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3245    6.6607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2221    6.6607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0136    7.3584    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0136    8.7588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8008    9.4590    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5880    8.7588    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5880    7.3584    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8008    6.6582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8008   10.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3795    6.6607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5922   11.5523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8296    4.1791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6293    3.4673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4005    4.1391    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2044    3.4673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2044    2.0673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4005    1.3955    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6293    2.0673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8420    2.7671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3926    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3926    5.5346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3795    9.4565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  2  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 16 19  1  0  0  0  0
  1 20  1  0  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 23 27  1  1  0  0  0
 25 28  1  1  0  0  0
 27 29  1  0  0  0  0
 26 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 31  1  0  0  0  0
 31 37  1  1  0  0  0
 35 38  1  1  0  0  0
 33 39  1  1  0  0  0
 32 40  1  1  0  0  0
 34 41  1  6  0  0  0
 24 42  1  6  0  0  0
M  END
>  <Mol_ID> (448)
448

>  <Formula> (448)
C27H34O14

>  <MolWeight> (448)
582.55046

>  <Cat> (448)
S2389

>  <Name> (448)
Naringin Dihydrochalcone

>  <Synonyms> (448)
N/A

>  <Target> (448)
P450 (e.g. CYP17)

>  <Form> (448)
free base

>  <CAS> (448)
18916-17-1

>  <URL> (448)
http://selleckchem.com/products/Naringin-Dihydrochalcone(Naringin-DC).html

$$$$
Metoprolol tartrate.cdx
csChFnd80/04182514562D

 48 47  0  0  0  0  0  0  0  0999 V2000
   23.1152    4.7707    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.3318    5.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9027    5.4707    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.6903    4.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5443    4.7732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3318    6.8732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4779    5.4707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6903    3.3707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9027    6.8707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1152    3.3707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6269   11.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9274   10.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6269    8.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0259    8.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7254   10.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0259   11.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5284   10.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8289   11.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4299   11.3331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7304   12.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   10.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8239    8.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2229    8.9100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   16.9224   10.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3214   10.1215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0209   11.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3214   12.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4199   11.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9224    7.6984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6269    5.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9274    3.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6269    2.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0259    2.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7254    3.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0259    5.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5284    3.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8289    5.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4299    5.1775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7304    6.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    3.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8239    2.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2229    2.7543    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   16.9224    3.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3214    3.9659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0209    5.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3214    6.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4199    5.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9224    1.5428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  3  9  1  6  0  0  0
  1 10  1  6  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 16 11  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 23 29  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 30  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 34 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 42 48  1  0  0  0  0
M  END
>  <Mol_ID> (449)
449

>  <Formula> (449)
C34H56N2O12

>  <MolWeight> (449)
684.81464

>  <Cat> (449)
S1856

>  <Name> (449)
Metoprolol Tartrate

>  <Synonyms> (449)
CGP 2175E

>  <Target> (449)
Adrenergic Receptor

>  <Form> (449)
Tartrate

>  <CAS> (449)
56392-17-7

>  <URL> (449)
http://selleckchem.com/products/metoprolol-tartrate.html

$$$$
Nimesulide.cdx
csChFnd80/04182514562D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9879    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9100    8.1961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5149    5.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
  3 14  1  0  0  0  0
  9 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21  9  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (450)
450

>  <Formula> (450)
C13H12N2O5S

>  <MolWeight> (450)
308.30978

>  <Cat> (450)
S2040

>  <Name> (450)
Nimesulide

>  <Synonyms> (450)
N/A

>  <Target> (450)
COX

>  <Form> (450)
free base

>  <CAS> (450)
51803-78-2

>  <URL> (450)
http://selleckchem.com/products/Nimesulide.html

$$$$
Noradrenaline bitartrate.cdx
csChFnd80/04182514562D

 26 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    4.0100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6082    1.5458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8206    2.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0288    1.5483    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8206    3.6410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2371    2.2458    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.4453    1.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6535    2.2458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4453    0.1531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3288    0.3358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5371    3.4583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   21.0722    1.7792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  1  0  0  0
  9 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 16 22  1  1  0  0  0
 18 23  1  1  0  0  0
 18 24  1  6  0  0  0
 16 25  1  6  0  0  0
M  END
>  <Mol_ID> (451)
451

>  <Formula> (451)
C12H19NO10

>  <MolWeight> (451)
337.27996

>  <Cat> (451)
S2615

>  <Name> (451)
Noradrenaline bitartrate monohydrate

>  <Synonyms> (451)
Levophed

>  <Target> (451)
Adrenergic Receptor

>  <Form> (451)
bitartrate monohydrate

>  <CAS> (451)
108341-18-0

>  <URL> (451)
http://selleckchem.com/products/noradrenaline-bitartrate-monohydrate-levophed.html

$$$$
Orphenadrine citrate.cdx
csChFnd80/04182514562D

 33 33  0  0  0  0  0  0  0  0999 V2000
    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.8098    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6500    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    7.0146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    8.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2957    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2957    2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    2.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5553    2.3268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7719    3.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9844    2.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1968    3.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4092    2.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6217    3.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8341    2.3293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6217    4.4293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7719    4.4293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1968    4.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9844    5.1293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4092    5.1293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5604    1.6723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  1 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  1  1  0  0  0  0
  4 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  4  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 22 29  2  0  0  0  0
 24 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 24 33  1  0  0  0  0
M  END
>  <Mol_ID> (452)
452

>  <Formula> (452)
C24H31NO8

>  <MolWeight> (452)
461.50484

>  <Cat> (452)
S2054

>  <Name> (452)
Orphenadrine Citrate

>  <Synonyms> (452)
N/A

>  <Target> (452)
AChR

>  <Form> (452)
Citrate

>  <CAS> (452)
4682-36-4

>  <URL> (452)
http://selleckchem.com/products/orphenadrine-citrate-norflex.html

$$$$
Oxytetracycline dihydrate.cdx
csChFnd80/04182514562D

 37 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.0229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    6.7229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    3.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.6229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    6.0229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    6.7229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4871    3.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.7229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.5278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.5278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.5278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.5278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    3.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    4.6229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.5302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    6.7205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.4229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.1181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    8.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    8.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.1181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.4181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6474    7.7129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    7.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.2229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7579    4.4707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3580    4.4707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
  3 19  1  0  0  0  0
 11 20  1  0  0  0  0
  7 21  2  0  0  0  0
  7  8  1  0  0  0  0
 15 22  2  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 17 26  1  0  0  0  0
 13 27  1  6  0  0  0
 18 28  1  6  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 14 31  1  6  0  0  0
  9 32  1  6  0  0  0
 10 33  1  1  0  0  0
 10 34  1  6  0  0  0
 12 35  1  6  0  0  0
M  END
>  <Mol_ID> (453)
453

>  <Formula> (453)
C22H28N2O11

>  <MolWeight> (453)
496.46452

>  <Cat> (453)
S2052

>  <Name> (453)
Oxytetracycline Dihydrate

>  <Synonyms> (453)
N/A

>  <Target> (453)
Antibiotics,Bacterial

>  <Form> (453)
Dihydrate

>  <CAS> (453)
6153-64-6

>  <URL> (453)
http://selleckchem.com/products/oxytetracycline-dihydrate.html

$$$$
Pioglitazone hydrochloride.cdx
csChFnd80/04182514562D

 26 27  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.4524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    5.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    4.5500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.6619    3.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0313    2.8666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7313    4.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7945    5.1194    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.1188    4.2249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6251    2.2241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4783    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 22 24  2  0  0  0  0
 20 25  2  0  0  0  0
M  END
>  <Mol_ID> (454)
454

>  <Formula> (454)
C19H21ClN2O3S

>  <MolWeight> (454)
392.89964

>  <Cat> (454)
S2046

>  <Name> (454)
Pioglitazone HCl

>  <Synonyms> (454)
AD-4833, U-72107E

>  <Target> (454)
Ferroptosis,P450 (e.g. CYP17),PPAR

>  <Form> (454)
Hydrochloride

>  <CAS> (454)
112529-15-4

>  <URL> (454)
http://selleckchem.com/products/pioglitazone-hydrochloride-actos.html

$$$$
Pramiracetam.cdx
csChFnd80/04182514562D

 19 19  0  0  0  0  0  0  0  0999 V2000
    2.4595    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719    5.6495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8802    3.5568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0926    4.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3050    3.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5175    4.2568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5175    5.6520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3092    6.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7257    6.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7257    3.5592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7257    2.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9339    4.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4595    2.1544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7595    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1595    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5921    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  1 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 14  1  0  0  0  0
 15 19  2  0  0  0  0
M  END
>  <Mol_ID> (455)
455

>  <Formula> (455)
C14H27N3O2

>  <MolWeight> (455)
269.38308

>  <Cat> (455)
S2594

>  <Name> (455)
Pramiracetam

>  <Synonyms> (455)
CI-879,Pramistar

>  <Target> (455)
Others

>  <Form> (455)
free base

>  <CAS> (455)
68497-62-1

>  <URL> (455)
http://selleckchem.com/products/pramiracetam.html

$$$$
Valaciclovir hydrochloride.cdx
csChFnd80/04182514562D

 24 24  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.3750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.5750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    4.6424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    6.9076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    3.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    2.5424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    3.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    2.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    3.2424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    2.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2434    3.2424    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4558    2.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6683    3.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    1.1424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4558    1.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2434    4.6424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0566    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  4  5  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  6  5  1  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  2  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  5  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17 21  2  0  0  0  0
 19 22  1  0  0  0  0
 18 23  1  1  0  0  0
M  END
>  <Mol_ID> (456)
456

>  <Formula> (456)
C13H21ClN6O4

>  <MolWeight> (456)
360.79664

>  <Cat> (456)
S1876

>  <Name> (456)
Valaciclovir HCl

>  <Synonyms> (456)
N/A

>  <Target> (456)
CMV

>  <Form> (456)
Hydrochloride

>  <CAS> (456)
124832-27-5

>  <URL> (456)
http://selleckchem.com/products/valaciclovir-hcl.html

$$$$

csChFnd80/04182514562D

 77 82  0  0  1  0  0  0  0  0999 V2000
   11.6494   13.8211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.4520   14.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6644   14.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8767   14.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0892   14.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3016   14.9172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.5139   14.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7264   14.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9388   14.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1513   14.9172    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   39.3636   15.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4513   16.1296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.8513   13.7047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.0892   12.8172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8767   12.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   28.4520   12.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4520   10.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.0271   12.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8148   12.8172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6024   12.1172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3899   12.8172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1776   12.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9652   12.8172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9652   14.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9248   15.1539    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.5625   13.8016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5554   14.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6187   15.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2492   15.6122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0512   17.2346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.8864   16.2866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   22.3899   14.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2395   12.8172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2026    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.6275    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4150    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2026    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9903    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9282    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7158    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7158    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6755    5.1366    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3131    3.7843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3061    4.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3694    5.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 56 77  1  0  0  0  0
M  END
>  <Mol_ID> (457)
457

>  <Formula> (457)
C58H66O15S2

>  <MolWeight> (457)
1067.26564

>  <Cat> (457)
S2637

>  <Name> (457)
Fasiglifam(TAK-875) Hemihydrate

>  <Synonyms> (457)
N/A

>  <Target> (457)
GPR

>  <Form> (457)
Hemihydrate

>  <CAS> (457)
1374598-80-7

>  <URL> (457)
http://selleckchem.com/products/tak-875.html

$$$$
AMG 458.cdx
csChFnd80/04182514562D

 40 44  0  0  0  0  0  0  0  0999 V2000
    2.9519    3.3541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2430    4.7235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (458)
458

>  <Formula> (458)
C30H29N5O5

>  <MolWeight> (458)
539.58176

>  <Cat> (458)
S2747

>  <Name> (458)
AMG-458

>  <Synonyms> (458)
N/A

>  <Target> (458)
c-Met

>  <Form> (458)
free base

>  <CAS> (458)
913376-83-7

>  <URL> (458)
http://selleckchem.com/products/amg458.html

$$$$
Anacetrapib.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (459)
459

>  <Formula> (459)
C30H25F10NO3

>  <MolWeight> (459)
637.508432

>  <Cat> (459)
S2748

>  <Name> (459)
Anacetrapib (MK-0859)

>  <Synonyms> (459)
N/A

>  <Target> (459)
CETP,LDL

>  <Form> (459)
free base

>  <CAS> (459)
875446-37-0

>  <URL> (459)
http://selleckchem.com/products/anacetrapib-mk-0859.html

$$$$
Arry-380.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (460)
460

>  <Formula> (460)
C29H27N7O4S

>  <MolWeight> (460)
569.63418

>  <Cat> (460)
S2752

>  <Name> (460)
HER2-Inhibitor-1

>  <Synonyms> (460)
N/A

>  <Target> (460)
EGFR,HER2

>  <Form> (460)
free base

>  <CAS> (460)
937265-83-3

>  <URL> (460)
http://selleckchem.com/products/her2-inhibitor-1.html

$$$$
PHA-848125.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (461)
461

>  <Formula> (461)
C25H32N8O

>  <MolWeight> (461)
460.57458

>  <Cat> (461)
S2751

>  <Name> (461)
Milciclib (PHA-848125)

>  <Synonyms> (461)
N/A

>  <Target> (461)
Autophagy,CDK

>  <Form> (461)
free base

>  <CAS> (461)
802539-81-7

>  <URL> (461)
http://selleckchem.com/products/pha-848125.html

$$$$
AT13387.cdx
csChFnd80/04182514562D

 30 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (462)
462

>  <Formula> (462)
C24H31N3O3

>  <MolWeight> (462)
409.52124

>  <Cat> (462)
S1163

>  <Name> (462)
Onalespib (AT13387)

>  <Synonyms> (462)
N/A

>  <Target> (462)
HSP (HSP90)

>  <Form> (462)
free base

>  <CAS> (462)
912999-49-6

>  <URL> (462)
http://selleckchem.com/products/at13387.html

$$$$
Ganetespib(STA-9090).cdx
csChFnd80/04182514562D

 27 30  0  0  0  0  0  0  0  0999 V2000
    8.2929    3.4617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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  3  6  2  0  0  0  0
  7  8  1  0  0  0  0
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M  END
>  <Mol_ID> (463)
463

>  <Formula> (463)
C20H20N4O3

>  <MolWeight> (463)
364.3978

>  <Cat> (463)
S1159

>  <Name> (463)
Ganetespib (STA-9090)

>  <Synonyms> (463)
N/A

>  <Target> (463)
Apoptosis related,HSP (HSP90)

>  <Form> (463)
free base

>  <CAS> (463)
888216-25-9

>  <URL> (463)
http://selleckchem.com/products/ganetespib-sta-9090.html

$$$$
Lapatinib freebase.cdx
csChFnd80/04182514562D

 40 44  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (464)
464

>  <Formula> (464)
C29H26ClFN4O4S

>  <MolWeight> (464)
581.0575432

>  <Cat> (464)
S2111

>  <Name> (464)
Lapatinib (GW-572016)

>  <Synonyms> (464)
GSK572016, GW2016

>  <Target> (464)
Autophagy,EGFR,Ferroptosis,HER2

>  <Form> (464)
free base

>  <CAS> (464)
231277-92-2

>  <URL> (464)
http://selleckchem.com/products/lapatinib.html

$$$$
MK-8245.cdx
csChFnd80/04182514562D

 29 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (465)
465

>  <Formula> (465)
C17H16BrFN6O4

>  <MolWeight> (465)
467.2491432

>  <Cat> (465)
S1158

>  <Name> (465)
MK-8245

>  <Synonyms> (465)
N/A

>  <Target> (465)
SCD

>  <Form> (465)
free base

>  <CAS> (465)
1030612-90-8

>  <URL> (465)
http://selleckchem.com/products/mk-8245.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (466)
466

>  <Formula> (466)
C32H29F3N6O6

>  <MolWeight> (466)
650.6044696

>  <Cat> (466)
S2749

>  <Name> (466)
BGT226 (NVP-BGT226) maleate

>  <Synonyms> (466)
N/A

>  <Target> (466)
mTOR,PI3K

>  <Form> (466)
maleate

>  <CAS> (466)
1245537-68-1

>  <URL> (466)
http://selleckchem.com/products/nvp-bgt226.html

$$$$
PA-824.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (467)
467

>  <Formula> (467)
C14H12F3N3O5

>  <MolWeight> (467)
359.2573896

>  <Cat> (467)
S1162

>  <Name> (467)
Pretomanid (PA-824)

>  <Synonyms> (467)
N/A

>  <Target> (467)
Bacterial

>  <Form> (467)
free base

>  <CAS> (467)
187235-37-6

>  <URL> (467)
http://selleckchem.com/products/pa-824.html

$$$$
Amiodarone hydrochloride.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (468)
468

>  <Formula> (468)
C25H30ClI2NO3

>  <MolWeight> (468)
681.77254

>  <Cat> (468)
S1979

>  <Name> (468)
Amiodarone (NSC 85442) HCl

>  <Synonyms> (468)
Amiodar,Amiodarone hydrochloride,Nexterone

>  <Target> (468)
Autophagy,Potassium Channel

>  <Form> (468)
Hydrochloride

>  <CAS> (468)
19774-82-4

>  <URL> (468)
http://selleckchem.com/products/amiodarone-hcl.html

$$$$
KW-2478.cdx
csChFnd80/04182514562D

 41 43  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (469)
469

>  <Formula> (469)
C30H42N2O9

>  <MolWeight> (469)
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>  <Cat> (469)
S2685

>  <Name> (469)
KW-2478

>  <Synonyms> (469)
N/A

>  <Target> (469)
HSP (HSP90)

>  <Form> (469)
free base

>  <CAS> (469)
819812-04-9

>  <URL> (469)
http://selleckchem.com/products/kw-2478.html

$$$$
ARQ-197.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (470)
470

>  <Formula> (470)
C23H19N3O2

>  <MolWeight> (470)
369.41586

>  <Cat> (470)
S2753

>  <Name> (470)
Tivantinib (ARQ 197)

>  <Synonyms> (470)
N/A

>  <Target> (470)
Apoptosis related,c-Met

>  <Form> (470)
free base

>  <CAS> (470)
905854-02-6

>  <URL> (470)
http://selleckchem.com/products/arq-197.html

$$$$
BX-795.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (471)
471

>  <Formula> (471)
C23H26IN7O2S

>  <MolWeight> (471)
591.46771

>  <Cat> (471)
S1274

>  <Name> (471)
BX-795

>  <Synonyms> (471)
N/A

>  <Target> (471)
Autophagy,I¦ÊB/IKK,PDPK1,TBK1

>  <Form> (471)
free base

>  <CAS> (471)
702675-74-9

>  <URL> (471)
http://selleckchem.com/products/bx-795.html

$$$$
BX-912.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (472)
472

>  <Formula> (472)
C20H23BrN8O

>  <MolWeight> (472)
471.35362

>  <Cat> (472)
S1275

>  <Name> (472)
BX-912

>  <Synonyms> (472)
N/A

>  <Target> (472)
PDK

>  <Form> (472)
free base

>  <CAS> (472)
702674-56-4

>  <URL> (472)
http://selleckchem.com/products/bx-912.html

$$$$
CEP-18770.cdx
csChFnd80/04182514562D

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N/A

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Proteasome

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free base

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847499-27-8

>  <URL> (473)
http://selleckchem.com/products/cep-18770.html

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>  <CAS> (474)
950762-95-5

>  <URL> (474)
http://selleckchem.com/products/pci-34051.html

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>  <Name> (475)
Dalcetrapib (JTT-705)

>  <Synonyms> (475)
RO4607381

>  <Target> (475)
CETP

>  <Form> (475)
free base

>  <CAS> (475)
211513-37-0

>  <URL> (475)
http://selleckchem.com/products/dalcetrapib-jtt-705.html

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>  <CAS> (476)
501951-42-4

>  <URL> (476)
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  9 13  2  0  0  0  0
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 17  9  1  0  0  0  0
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 29 30  2  0  0  0  0
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 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (477)
477

>  <Formula> (477)
C24H25FO5S

>  <MolWeight> (477)
444.5157032

>  <Cat> (477)
S2760

>  <Name> (477)
Canagliflozin (JNJ 28431754)

>  <Synonyms> (477)
TA 7284

>  <Target> (477)
SGLT

>  <Form> (477)
free base

>  <CAS> (477)
842133-18-0

>  <URL> (477)
http://selleckchem.com/products/canagliflozin.html

$$$$
CUDC-907.cdx
csChFnd80/04182514562D

 36 40  0  0  0  0  0  0  0  0999 V2000
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    4.1879    4.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4878    3.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    3.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    2.4738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6830    3.6821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3806    2.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3806    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7757    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5986    3.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9301    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5986    6.0229    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.1425    3.4903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3550    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1425    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3550    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9301    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
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 17 13  1  0  0  0  0
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 29 30  1  0  0  0  0
 22 31  1  0  0  0  0
 31 32  1  0  0  0  0
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 34 35  1  0  0  0  0
 35 22  1  0  0  0  0
  8 36  1  0  0  0  0
M  END
>  <Mol_ID> (478)
478

>  <Formula> (478)
C23H24N8O4S

>  <MolWeight> (478)
508.55286

>  <Cat> (478)
S2759

>  <Name> (478)
Fimepinostat (CUDC-907)

>  <Synonyms> (478)
N/A

>  <Target> (478)
Apoptosis related,HDAC,PI3K

>  <Form> (478)
free base

>  <CAS> (478)
1339928-25-4

>  <URL> (478)
http://selleckchem.com/products/pi3k-hdac-inhibitor-i.html

$$$$

csChFnd80/04182514562D

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    0.0000    9.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.6368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2085    7.4444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779    7.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (479)
479

>  <Formula> (479)
C27H33FN6O7

>  <MolWeight> (479)
572.5853232

>  <Cat> (479)
S2769

>  <Name> (479)
Dovitinib (TKI-258) Dilactic Acid

>  <Synonyms> (479)
N/A

>  <Target> (479)
c-Kit,FGFR,FLT3,PDGFR,VEGFR

>  <Form> (479)
Dilactic Acid

>  <CAS> (479)
852433-84-2

>  <URL> (479)
http://selleckchem.com/products/dovitinib.html

$$$$
AST-1306.cdx
csChFnd80/04182514562D

 43 46  0  0  0  0  0  0  0  0999 V2000
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   11.2000    7.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3000   11.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (480)
480

>  <Formula> (480)
C31H26ClFN4O5S

>  <MolWeight> (480)
621.0783432

>  <Cat> (480)
S2185

>  <Name> (480)
Allitinib tosylate

>  <Synonyms> (480)
AST-1306 TsOH, AST-6

>  <Target> (480)
EGFR

>  <Form> (480)
Mesylate

>  <CAS> (480)
1050500-29-2

>  <URL> (480)
https://www.selleckchem.com/products/allitinib-tosylate.html

$$$$
BMS265246.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (485)
485

>  <Formula> (485)
C22H28O2S2

>  <MolWeight> (485)
388.58652

>  <Cat> (485)
S2776

>  <Name> (485)
Devimistat (CPI-613)

>  <Synonyms> (485)
N/A

>  <Target> (485)
Apoptosis related,Dehydrogenase

>  <Form> (485)
free base

>  <CAS> (485)
95809-78-2

>  <URL> (485)
http://selleckchem.com/products/cpi-613.html

$$$$
GW842166x.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (486)
486

>  <Formula> (486)
C18H17Cl2F3N4O2

>  <MolWeight> (486)
449.2543896

>  <Cat> (486)
S2778

>  <Name> (486)
GW842166X

>  <Synonyms> (486)
N/A

>  <Target> (486)
Cannabinoid Receptor

>  <Form> (486)
free base

>  <CAS> (486)
666260-75-9

>  <URL> (486)
http://selleckchem.com/products/gw-842166x.html

$$$$
RITA (NSC 652287).cdx
csChFnd80/04182514562D

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>  <Mol_ID> (487)
487

>  <Formula> (487)
C14H12O3S2

>  <MolWeight> (487)
292.37328

>  <Cat> (487)
S2781

>  <Name> (487)
RITA (NSC 652287)

>  <Synonyms> (487)
N/A

>  <Target> (487)
E3 Ligase ,p53

>  <Form> (487)
free base

>  <CAS> (487)
213261-59-7

>  <URL> (487)
http://selleckchem.com/products/rita-nsc-652287.html

$$$$
AZD2014.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (488)
488

>  <Formula> (488)
C25H30N6O3

>  <MolWeight> (488)
462.5441

>  <Cat> (488)
S2783

>  <Name> (488)
Vistusertib (AZD2014)

>  <Synonyms> (488)
N/A

>  <Target> (488)
Apoptosis related,Autophagy,mTOR

>  <Form> (488)
free base

>  <CAS> (488)
1009298-59-2

>  <URL> (488)
http://selleckchem.com/products/azd2014.html

$$$$
TAK-285.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (489)
489

>  <Formula> (489)
C26H25ClF3N5O3

>  <MolWeight> (489)
547.9566096

>  <Cat> (489)
S2784

>  <Name> (489)
TAK-285

>  <Synonyms> (489)
N/A

>  <Target> (489)
EGFR,HER2

>  <Form> (489)
free base

>  <CAS> (489)
871026-44-7

>  <URL> (489)
http://selleckchem.com/products/tak-285.html

$$$$
A-803467.cdx
csChFnd80/04182514562D

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  2  6  1  0  0  0  0
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 10 11  2  0  0  0  0
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 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
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  8  9  1  0  0  0  0
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M  END
>  <Mol_ID> (490)
490

>  <Formula> (490)
C19H16ClNO4

>  <MolWeight> (490)
357.78764

>  <Cat> (490)
S2785

>  <Name> (490)
A-803467

>  <Synonyms> (490)
N/A

>  <Target> (490)
Sodium Channel

>  <Form> (490)
free base

>  <CAS> (490)
944261-79-4

>  <URL> (490)
http://selleckchem.com/products/a-803467.html

$$$$
Laquinimod(ABR-215062).cdx
csChFnd80/04182514562D

 25 27  0  0  0  0  0  0  0  0999 V2000
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  7  8  1  0  0  0  0
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  9 10  1  0  0  0  0
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  5 10  2  0  0  0  0
 11 12  2  0  0  0  0
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 14 15  1  0  0  0  0
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 13 23  1  0  0  0  0
  6 25  1  0  0  0  0
M  END
>  <Mol_ID> (491)
491

>  <Formula> (491)
C19H17ClN2O3

>  <MolWeight> (491)
356.80288

>  <Cat> (491)
S2787

>  <Name> (491)
Laquinimod

>  <Synonyms> (491)
ABR-215062, LAQ

>  <Target> (491)
Immunology & Inflammation related

>  <Form> (491)
free base

>  <CAS> (491)
248281-84-7

>  <URL> (491)
http://selleckchem.com/products/laquinimod-abr-215062.html

$$$$
CP-690550.cdx
csChFnd80/04182514562D

 23 25  0  0  0  0  0  0  0  0999 V2000
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 10 11  1  0  0  0  0
 12 10  1  6  0  0  0
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M  END
>  <Mol_ID> (492)
492

>  <Formula> (492)
C16H20N6O

>  <MolWeight> (492)
312.3696

>  <Cat> (492)
S2789

>  <Name> (492)
Tofacitinib (CP-690550)

>  <Synonyms> (492)
Tasocitinib

>  <Target> (492)
Apoptosis related,JAK

>  <Form> (492)
free base

>  <CAS> (492)
477600-75-2

>  <URL> (492)
http://selleckchem.com/products/tofacitinib-cp-690550.html

$$$$
Istradefylline (KW-6002).cdx
csChFnd80/04182514562D

 28 30  0  0  0  0  0  0  0  0999 V2000
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    8.4606    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5754    3.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7495    4.1942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9969    3.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0702    2.1606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8960    1.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6486    2.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1711    4.3212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
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 13 14  1  0  0  0  0
  5 13  1  0  0  0  0
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  7 15  1  0  0  0  0
 17 18  2  0  0  0  0
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 27 28  1  0  0  0  0
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M  END
>  <Mol_ID> (493)
493

>  <Formula> (493)
C20H24N4O4

>  <MolWeight> (493)
384.42896

>  <Cat> (493)
S2790

>  <Name> (493)
Istradefylline

>  <Synonyms> (493)
KW-6002

>  <Target> (493)
Adenosine Receptor

>  <Form> (493)
free base

>  <CAS> (493)
155270-99-8

>  <URL> (493)
http://selleckchem.com/products/istradefylline-kw-6002.html

$$$$
Torcetrapib.cdx
csChFnd80/04182514562D

 41 43  0  0  0  0  0  0  0  0999 V2000
    4.8582    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    6.3073    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6073    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7122    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    6.3097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    7.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    8.4097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    6.3097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4375    7.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    7.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    8.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    9.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039   10.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873   11.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0706    9.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164   11.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9288   10.5219    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288   11.9219    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582   11.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582   12.6219    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458   10.5219    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706   11.9219    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
  4 20  1  1  0  0  0
  6 21  1  1  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
 30 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 32 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
M  END
>  <Mol_ID> (494)
494

>  <Formula> (494)
C26H25F9N2O4

>  <MolWeight> (494)
600.4733288

>  <Cat> (494)
S2792

>  <Name> (494)
Torcetrapib

>  <Synonyms> (494)
CP-529414

>  <Target> (494)
CETP

>  <Form> (494)
free base

>  <CAS> (494)
262352-17-0

>  <URL> (494)
http://selleckchem.com/products/torcetrapib-cp-529414.html

$$$$
WP1066.cdx
csChFnd80/04182514562D

 22 23  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
  6  8  1  0  0  0  0
  5  6  1  0  0  0  0
 14 15  3  0  0  0  0
  2 14  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 20 22  1  0  0  0  0
  3 16  1  0  0  0  0
M  END
>  <Mol_ID> (495)
495

>  <Formula> (495)
C17H14BrN3O

>  <MolWeight> (495)
356.21656

>  <Cat> (495)
S2796

>  <Name> (495)
WP1066

>  <Synonyms> (495)
N/A

>  <Target> (495)
Apoptosis related,JAK,STAT

>  <Form> (495)
free base

>  <CAS> (495)
857064-38-1

>  <URL> (495)
http://selleckchem.com/products/wp1066.html

$$$$
Ciclopirox ethanolamine.cdx
csChFnd80/04182514562D

 19 19  0  0  0  0  0  0  0  0999 V2000
    1.2082    5.9439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.5439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.5439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.9439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.6439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.4463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.4463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.6415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0404    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2486    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
  2 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (496)
496

>  <Formula> (496)
C14H24N2O3

>  <MolWeight> (496)
268.35196

>  <Cat> (496)
S3019

>  <Name> (496)
Ciclopirox ethanolamine

>  <Synonyms> (496)
Ciclopirox olamine, HOE 296,Ciclopiroxolamine

>  <Target> (496)
ATPase,Fungal

>  <Form> (496)
Ethanolamine

>  <CAS> (496)
41621-49-2

>  <URL> (496)
http://selleckchem.com/products/ciclopirox-ethanolamine.html

$$$$
Rimonabant.cdx
csChFnd80/04182514562D

 30 33  0  0  0  0  0  0  0  0999 V2000
    8.4544    3.2916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1229    2.8590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1229    5.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4544    4.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    5.2040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.7792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.7792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6903    6.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5870    2.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4407    1.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5733    0.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8522    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9986    2.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8660    3.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9849    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.1617    0.5069    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.5870    5.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4407    6.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5733    7.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8522    7.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9986    5.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8660    4.9451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9849    7.9832    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  3  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
  8  9  1  0  0  0  0
  4 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 19 22  1  0  0  0  0
 17 23  1  0  0  0  0
  1 16  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 24 29  2  0  0  0  0
 27 30  1  0  0  0  0
  5 24  1  0  0  0  0
M  END
>  <Mol_ID> (497)
497

>  <Formula> (497)
C22H21Cl3N4O

>  <MolWeight> (497)
463.78734

>  <Cat> (497)
S3021

>  <Name> (497)
Rimonabant (SR141716)

>  <Synonyms> (497)
SR141716

>  <Target> (497)
Acyltransferase,Bacterial,Cannabinoid Receptor,MmpL3,Transferase

>  <Form> (497)
free base

>  <CAS> (497)
168273-06-1

>  <URL> (497)
http://selleckchem.com/products/rimonabant-sr141716.html

$$$$
Cabazitaxel.cdx
csChFnd80/04182514562D

 62 67  0  0  0  0  0  0  0  0999 V2000
   14.5113    9.8427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5113    8.4427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7238    7.7427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9362    8.4427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9362    9.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238   10.5427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2989   10.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0865    9.8427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0865    8.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989    7.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4238    6.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6362    7.2303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8740    7.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8740    6.3427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0865    5.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989    6.3427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6512    5.9804    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7238   11.9427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0761   12.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    9.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989   11.9379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8782   10.5403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8782   11.9403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2885    8.8051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1925    4.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4050    5.0580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1925    2.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2113    7.2303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0363    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (498)
498

>  <Formula> (498)
C45H57NO14

>  <MolWeight> (498)
835.93238

>  <Cat> (498)
S3022

>  <Name> (498)
Cabazitaxel (XRP6258)

>  <Synonyms> (498)
RPR-116258A, TXD 258, Taxoid XRP6258

>  <Target> (498)
Autophagy,Microtubule Associated

>  <Form> (498)
free base

>  <CAS> (498)
183133-96-2

>  <URL> (498)
http://selleckchem.com/products/cabazitaxel-jevtana.html

$$$$
Lamotrigine.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (499)
499

>  <Formula> (499)
C9H7Cl2N5

>  <MolWeight> (499)
256.09138

>  <Cat> (499)
S3024

>  <Name> (499)
Lamotrigine

>  <Synonyms> (499)
BW-430C,LTG

>  <Target> (499)
5-HT Receptor,Sodium Channel

>  <Form> (499)
free base

>  <CAS> (499)
84057-84-1

>  <URL> (499)
http://selleckchem.com/products/lamotrigine.html

$$$$
Piceatannol.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (500)
500

>  <Formula> (500)
C14H12O4

>  <MolWeight> (500)
244.24268

>  <Cat> (500)
S3026

>  <Name> (500)
Piceatannol

>  <Synonyms> (500)
N/A

>  <Target> (500)
Arginase,Syk

>  <Form> (500)
free base

>  <CAS> (500)
10083-24-6

>  <URL> (500)
http://selleckchem.com/products/piceatannol.html

$$$$
Sotrastaurin£¨AEB071£©.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (501)
501

>  <Formula> (501)
C25H22N6O2

>  <MolWeight> (501)
438.48118

>  <Cat> (501)
S2791

>  <Name> (501)
Sotrastaurin (AEB071)

>  <Synonyms> (501)
AEB071

>  <Target> (501)
PKC

>  <Form> (501)
free base

>  <CAS> (501)
425637-18-9

>  <URL> (501)
http://selleckchem.com/products/sotrastaurin-aeb071.html

$$$$
Lonafarnib.cdx
csChFnd80/04182514562D

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   10.8705    5.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4881    4.5796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8849    4.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12  7  1  0  0  0  0
  3 13  1  0  0  0  0
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 16  4  1  0  0  0  0
 16 17  1  0  0  0  0
 14 18  1  0  0  0  0
 11 19  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 23 24  1  0  0  0  0
 24  8  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
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  5  8  1  6  0  0  0
M  END
>  <Mol_ID> (502)
502

>  <Formula> (502)
C27H31Br2ClN4O2

>  <MolWeight> (502)
638.82164

>  <Cat> (502)
S2797

>  <Name> (502)
Lonafarnib (SCH66336)

>  <Synonyms> (502)
SCH66336

>  <Target> (502)
Ras,Transferase

>  <Form> (502)
free base

>  <CAS> (502)
193275-84-2

>  <URL> (502)
http://selleckchem.com/products/lonafarnib-sch66336.html

$$$$
Bindarit.cdx
csChFnd80/04182514562D

 24 26  0  0  0  0  0  0  0  0999 V2000
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 11 16  2  0  0  0  0
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  8 17  1  0  0  0  0
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  2  6  1  0  0  0  0
  2 24  1  0  0  0  0
M  END
>  <Mol_ID> (503)
504

>  <Formula> (503)
C19H20N2O3

>  <MolWeight> (503)
324.3737

>  <Cat> (503)
S3032

>  <Name> (503)
Bindarit (AF?2838)

>  <Synonyms> (503)
AF 2838

>  <Target> (503)
CCR,Immunology & Inflammation related

>  <Form> (503)
free base

>  <CAS> (503)
130641-38-2

>  <URL> (503)
http://selleckchem.com/products/bindarit.html

$$$$
VN124-1£¨TOK-001£©.cdx
csChFnd80/04182514562D

 29 34  0  0  0  0  0  0  0  0999 V2000
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    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3645    6.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3645    7.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    8.2247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2101    7.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5769    5.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7894    6.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7894    7.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5769    8.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  2  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  6  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  8  1  0  0  0  0
 13 15  1  1  0  0  0
  7 16  1  1  0  0  0
  1 17  1  1  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20  1  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 21  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 23  1  0  0  0  0
M  END
>  <Mol_ID> (504)
505

>  <Formula> (504)
C26H32N2O

>  <MolWeight> (504)
388.54508

>  <Cat> (504)
S2803

>  <Name> (504)
Galeterone

>  <Synonyms> (504)
TOK-001

>  <Target> (504)
Androgen Receptor,P450 (e.g. CYP17)

>  <Form> (504)
free base

>  <CAS> (504)
851983-85-2

>  <URL> (504)
http://selleckchem.com/products/galeterone-tok-001.html

$$$$
VISUDYNE (verteporfin).cdx
csChFnd80/04182514562D

 53 58  0  0  0  0  0  0  0  0999 V2000
    4.6306   11.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6306    9.8264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0555    9.8264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0555   11.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8430   11.9264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4555    9.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2306    9.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2306    7.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4674    5.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3083    6.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2723   13.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0207   13.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7533   14.2783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 31 20  2  0  0  0  0
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 34 35  1  0  0  0  0
 28 36  1  1  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 37 39  1  0  0  0  0
 19 40  1  6  0  0  0
 21 41  1  0  0  0  0
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 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
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 23 48  1  0  0  0  0
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 50 52  2  0  0  0  0
 51 53  1  0  0  0  0
M  END
>  <Mol_ID> (505)
506

>  <Formula> (505)
C41H42N4O8

>  <MolWeight> (505)
718.79418

>  <Cat> (505)
S1786

>  <Name> (505)
Verteporfin (CL 318952)

>  <Synonyms> (505)
CL 318952, Visudyne

>  <Target> (505)
Apoptosis related,Autophagy,TEAD,VDA,YAP

>  <Form> (505)
free base

>  <CAS> (505)
129497-78-5

>  <URL> (505)
http://selleckchem.com/products/Verteporfin(Visudyne).html

$$$$
Atazanavir Sulfate.cdx
csChFnd80/04182514562D

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Atazanavir (BMS-232632) Sulfate

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BMS-232632-05, Reyataz

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HIV Protease

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Sulfate

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229975-97-7

>  <URL> (506)
http://selleckchem.com/products/Atazanavir.html

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free base

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1035270-39-3

>  <URL> (507)
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Akt

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free base

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1001264-89-6

>  <URL> (508)
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$$$$
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   11.2522    9.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0062   10.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9845    3.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
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 30 31  2  0  0  0  0
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M  END
>  <Mol_ID> (509)
510

>  <Formula> (509)
C23H20F3N5O2S2

>  <MolWeight> (509)
519.5624096

>  <Cat> (509)
S2807

>  <Name> (509)
Dabrafenib (GSK2118436)

>  <Synonyms> (509)
GSK2118436A

>  <Target> (509)
Raf

>  <Form> (509)
free base

>  <CAS> (509)
1195765-45-7

>  <URL> (509)
http://selleckchem.com/products/dabrafenib-gsk2118436.html

$$$$
BYL-719.cdx
csChFnd80/04182514562D

 30 32  0  0  0  0  0  0  0  0999 V2000
   12.4888    4.2986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6198    2.0348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2414    6.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3878    7.8515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
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  1  6  1  0  0  0  0
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  2  9  1  6  0  0  0
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 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
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 20 21  2  0  0  0  0
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 17 22  2  0  0  0  0
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 17 23  1  0  0  0  0
 16 19  1  0  0  0  0
 15 30  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
>  <Mol_ID> (510)
511

>  <Formula> (510)
C19H22F3N5O2S

>  <MolWeight> (510)
441.4704896

>  <Cat> (510)
S2814

>  <Name> (510)
Alpelisib (BYL719)

>  <Synonyms> (510)
N/A

>  <Target> (510)
PI3K

>  <Form> (510)
free base

>  <CAS> (510)
1217486-61-7

>  <URL> (510)
http://selleckchem.com/products/byl719.html

$$$$
vildagliptin.cdx
csChFnd80/04182514562D

 22 25  0  0  0  0  0  0  0  0999 V2000
    1.8998    0.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8856    1.9601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  3  9  1  1  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 12  1  0  0  0  0
 12 18  1  0  0  0  0
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 14 21  1  0  0  0  0
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  9 10  3  0  0  0  0
M  END
>  <Mol_ID> (511)
512

>  <Formula> (511)
C17H25N3O2

>  <MolWeight> (511)
303.3993

>  <Cat> (511)
S3033

>  <Name> (511)
Vildagliptin (LAF-237)

>  <Synonyms> (511)
NVP-LAF 237

>  <Target> (511)
DPP

>  <Form> (511)
free base

>  <CAS> (511)
274901-16-5

>  <URL> (511)
http://selleckchem.com/products/vildagliptin-laf-237.html

$$$$
CI994.cdx
csChFnd80/04182514562D

 20 21  0  0  0  0  0  0  0  0999 V2000
    3.4879    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  1  0  0  0  0
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 19 14  1  0  0  0  0
 15 20  1  0  0  0  0
M  END
>  <Mol_ID> (512)
513

>  <Formula> (512)
C15H15N3O2

>  <MolWeight> (512)
269.2985

>  <Cat> (512)
S2818

>  <Name> (512)
Tacedinaline (CI994)

>  <Synonyms> (512)
PD-123654, GOE-5549, Acetyldinaline

>  <Target> (512)
HDAC

>  <Form> (512)
free base

>  <CAS> (512)
112522-64-2

>  <URL> (512)
http://selleckchem.com/products/ci994-tacedinaline.html

$$$$
Pravastatin sodium.cdx
csChFnd80/04182514562D

 32 32  0  0  0  0  0  0  0  0999 V2000
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    6.0496    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 21  2  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 31  1  6  0  0  0
 25 32  1  6  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (513)
514

>  <Formula> (513)
C23H35NaO7

>  <MolWeight> (513)
446.50957

>  <Cat> (513)
S3036

>  <Name> (513)
Pravastatin sodium

>  <Synonyms> (513)
CS-514 Sodium

>  <Target> (513)
HMG-CoA Reductase

>  <Form> (513)
sodium

>  <CAS> (513)
81131-70-6

>  <URL> (513)
http://selleckchem.com/products/pravastatin-pravachol.html

$$$$
Daunomycin HCL.cdx
csChFnd80/04182514562D

 40 43  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.8292    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    6.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.9292    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    8.3243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    9.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.3243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.3243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.7340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.3243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.1316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3371    3.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9895    3.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3237    2.4904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    9.0219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    8.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    9.0219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1201   10.4219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077   11.1219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6953   10.4219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    9.7219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077   12.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284   11.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    8.3243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9969    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  1  0  0  0  0
 10 21  2  0  0  0  0
  7 22  2  0  0  0  0
 14 23  1  0  0  0  0
 11 24  1  0  0  0  0
 18 25  1  1  0  0  0
 16 26  1  1  0  0  0
 16 27  1  6  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 30  1  0  0  0  0
 30 36  1  1  0  0  0
 34 37  1  1  0  0  0
 33 38  1  1  0  0  0
 32 39  1  1  0  0  0
M  END
>  <Mol_ID> (514)
515

>  <Formula> (514)
C27H30ClNO10

>  <MolWeight> (514)
563.9808

>  <Cat> (514)
S3035

>  <Name> (514)
Daunorubicin (RP 13057) HCl

>  <Synonyms> (514)
Daunomycin HCl, Rubidomycin HCl

>  <Target> (514)
ADC Cytotoxin,Antineoplastic and Immunosuppressive Antibiotics,Apoptosis related,COVID-19,DNA/RNA Synthesis,Topoisomerase

>  <Form> (514)
Hydrochloride

>  <CAS> (514)
23541-50-6

>  <URL> (514)
http://selleckchem.com/products/daunorubicin-hcl-daunomycin-hcl.html

$$$$
NVP-TAE226.cdx
csChFnd80/04182514562D

 33 36  0  0  0  0  0  0  0  0999 V2000
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.8903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
  1 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
M  END
>  <Mol_ID> (515)
516

>  <Formula> (515)
C23H25ClN6O3

>  <MolWeight> (515)
468.936

>  <Cat> (515)
S2820

>  <Name> (515)
TAE226 (NVP-TAE226)

>  <Synonyms> (515)
N/A

>  <Target> (515)
Apoptosis related,FAK,Pyk2

>  <Form> (515)
free base

>  <CAS> (515)
761437-28-9

>  <URL> (515)
http://selleckchem.com/products/nvp-tae226.html

$$$$
Quercetin.cdx
csChFnd80/04182514562D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (516)
517

>  <Formula> (516)
C15H10O7

>  <MolWeight> (516)
302.2357

>  <Cat> (516)
S2391

>  <Name> (516)
Quercetin (NSC 9221)

>  <Synonyms> (516)
Sophoretin, C.I. 75720

>  <Target> (516)
Apoptosis related,Autophagy,Mitophagy,PI3K,PKC,Sirtuin,Src

>  <Form> (516)
Free Base

>  <CAS> (516)
117-39-5

>  <URL> (516)
http://selleckchem.com/products/Quercetin(Sophoretin).html

$$$$
Sorbitol.cdx
csChFnd80/04182514562D

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2788    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  9  1  6  0  0  0
  4 10  1  1  0  0  0
  5 11  1  1  0  0  0
  6 12  1  1  0  0  0
M  END
>  <Mol_ID> (517)
518

>  <Formula> (517)
C6H14O6

>  <MolWeight> (517)
182.17176

>  <Cat> (517)
S2393

>  <Name> (517)
Sorbitol

>  <Synonyms> (517)
Glucitol

>  <Target> (517)
Others

>  <Form> (517)
free base

>  <CAS> (517)
50-70-4

>  <URL> (517)
http://selleckchem.com/products/Sorbitol(Glucitol).html

$$$$
Naringenin.cdx
csChFnd80/04182514562D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  9 14  1  6  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (518)
519

>  <Formula> (518)
C15H12O5

>  <MolWeight> (518)
272.25278

>  <Cat> (518)
S2394

>  <Name> (518)
Naringenin

>  <Synonyms> (518)
NSC 34875, S-Dihydrogenistein, NSC 11855, Salipurol

>  <Target> (518)
P450 (e.g. CYP17)

>  <Form> (518)
free base

>  <CAS> (518)
480-41-1

>  <URL> (518)
http://selleckchem.com/products/naringenin.html

$$$$
Pramipexole.cdx
csChFnd80/04182514562D

 17 15  0  0  0  0  0  0  0  0999 V2000
    4.8329    4.2583    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8329    2.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    4.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.9559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    2.4257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4122    3.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    4.6910    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8073    3.5583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4781    0.1458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1036    2.5421    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7037    2.5421    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  5  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (519)
520

>  <Formula> (519)
C10H21Cl2N3OS

>  <MolWeight> (519)
302.26424

>  <Cat> (519)
S2011

>  <Name> (519)
Pramipexole 2HCl Monohydrate

>  <Synonyms> (519)
N/A

>  <Target> (519)
Dopamine Receptor

>  <Form> (519)
Dihydrochloride monohydrate

>  <CAS> (519)
191217-81-9

>  <URL> (519)
http://selleckchem.com/products/Pramipexole-dihydrochloride-monohydrate.html

$$$$
ATACAND (candesartan cilexetil).cdx
csChFnd80/04182514562D

 45 50  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4702    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2224    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0453    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2224    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2224    3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4404    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1404    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5404    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4348    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6472    3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8597    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8597    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6472    6.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4348    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0679    6.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2803    6.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4928    6.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4928    8.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2803    8.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0679    8.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2803    4.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1477    3.8122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5803    2.4807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9803    2.4807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4130    3.8122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  8 15  2  0  0  0  0
 10 16  1  0  0  0  0
 14 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 14  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 21  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 35  1  0  0  0  0
 36 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 41  1  0  0  0  0
M  END
>  <Mol_ID> (520)
521

>  <Formula> (520)
C33H34N6O6

>  <MolWeight> (520)
610.65966

>  <Cat> (520)
S2037

>  <Name> (520)
Candesartan Cilexetil

>  <Synonyms> (520)
TCV-116

>  <Target> (520)
Angiotensin Receptor

>  <Form> (520)
free base

>  <CAS> (520)
145040-37-5

>  <URL> (520)
http://selleckchem.com/products/Candesartan-cilexetil-Atacand.html

$$$$
dextrose.cdx
csChFnd80/04182514562D

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2788    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  6  0  0  0
  4  9  1  1  0  0  0
  5 10  1  1  0  0  0
  6 11  1  1  0  0  0
  7 12  2  0  0  0  0
M  END
>  <Mol_ID> (521)
522

>  <Formula> (521)
C6H12O6

>  <MolWeight> (521)
180.15588

>  <Cat> (521)
S2123

>  <Name> (521)
Dextrose

>  <Synonyms> (521)
D-glucose

>  <Target> (521)
Others

>  <Form> (521)
free base

>  <CAS> (521)
50-99-7

>  <URL> (521)
http://selleckchem.com/products/Dextrose(D-glucose).html

$$$$
Naftopidil.cdx
csChFnd80/04182514562D

 29 32  0  0  0  0  0  0  0  0999 V2000
    2.8000    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    2.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2879    1.2082    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.9854    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3806    2.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9854    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0806    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4806    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1806    2.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4806    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0806    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5757    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2757    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6757    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3757    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6757    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2757    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5781    4.8371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2757    6.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  3  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 15  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (522)
523

>  <Formula> (522)
C24H28N2O3

>  <MolWeight> (522)
392.49072

>  <Cat> (522)
S2126

>  <Name> (522)
Naftopidil

>  <Synonyms> (522)
KT-611

>  <Target> (522)
Adrenergic Receptor

>  <Form> (522)
Free Base

>  <CAS> (522)
57149-07-2

>  <URL> (522)
http://selleckchem.com/products/Naftopidil(Flivas).html

$$$$
S-(+)-Rolipram.cdx
csChFnd80/04182514562D

 20 22  0  0  0  0  0  0  0  0999 V2000
    4.6538    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6538    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8663    1.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0787    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0787    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8663    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4456    4.4785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2374    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4456    1.6834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2374    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2474    3.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2190    1.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6018    1.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2869    1.6834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4333    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8027    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5027    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5659    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8902    1.3583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 15  4  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 15  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
>  <Mol_ID> (523)
524

>  <Formula> (523)
C16H21NO3

>  <MolWeight> (523)
275.34284

>  <Cat> (523)
S2127

>  <Name> (523)
S-(+)-Rolipram

>  <Synonyms> (523)
N/A

>  <Target> (523)
PDE

>  <Form> (523)
free base

>  <CAS> (523)
85416-73-5

>  <URL> (523)
http://selleckchem.com/products/sRolipram.html

$$$$
Atropine sulfate monohydrate.cdx
csChFnd80/04182514562D

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   10.7680   13.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3668   15.0904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1334   12.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 23 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 30 34  1  0  0  0  0
 30 35  2  0  0  0  0
 33 36  1  0  0  0  0
 32 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 32  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 42 46  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 42 48  1  0  0  0  0
 47 49  1  0  0  0  0
 48 49  1  0  0  0  0
 49 34  1  6  0  0  0
 45 50  1  1  0  0  0
 42 51  1  1  0  0  0
 46 52  1  0  0  0  0
M  END
>  <Mol_ID> (524)
525

>  <Formula> (524)
C34H50N2O11S

>  <MolWeight> (524)
694.8326

>  <Cat> (524)
S2130

>  <Name> (524)
Atropine sulfate monohydrate

>  <Synonyms> (524)
N/A

>  <Target> (524)
AChR,ADC Cytotoxin

>  <Form> (524)
Sulfate monohydrate

>  <CAS> (524)
5908-99-6

>  <URL> (524)
http://selleckchem.com/products/Atropine-sulfate-monohydrate.html

$$$$
Roflumilast.cdx
csChFnd80/04182514562D

 26 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6826    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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M  END
>  <Mol_ID> (525)
526

>  <Formula> (525)
C17H14Cl2F2N2O3

>  <MolWeight> (525)
403.2074664

>  <Cat> (525)
S2131

>  <Name> (525)
Roflumilast (B9302-107)

>  <Synonyms> (525)
APTA 2217, B9302-107, BY 217, BYK 20869

>  <Target> (525)
PDE

>  <Form> (525)
free base

>  <CAS> (525)
162401-32-3

>  <URL> (525)
http://selleckchem.com/products/Roflumilast(Daxas).html

$$$$
E7080.cdx
csChFnd80/04182514562D

 30 33  0  0  0  0  0  0  0  0999 V2000
    3.6321    6.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.2130    5.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 10  5  1  0  0  0  0
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 11 12  1  0  0  0  0
  1 13  1  0  0  0  0
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M  END
>  <Mol_ID> (526)
527

>  <Formula> (526)
C21H19ClN4O4

>  <MolWeight> (526)
426.85296

>  <Cat> (526)
S1164

>  <Name> (526)
Lenvatinib (E7080)

>  <Synonyms> (526)
N/A

>  <Target> (526)
c-Kit,c-RET,FGFR,PDGFR,VEGFR

>  <Form> (526)
free base

>  <CAS> (526)
417716-92-8

>  <URL> (526)
http://selleckchem.com/products/E7080.html

$$$$
AZD8330.cdx
csChFnd80/04182514562D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3116    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 10  2  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
 12 18  2  0  0  0  0
 11 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 16 25  2  0  0  0  0
M  END
>  <Mol_ID> (527)
528

>  <Formula> (527)
C16H17FIN3O4

>  <MolWeight> (527)
461.2267532

>  <Cat> (527)
S2134

>  <Name> (527)
AZD8330

>  <Synonyms> (527)
ARRY704

>  <Target> (527)
MEK

>  <Form> (527)
free base

>  <CAS> (527)
869357-68-6

>  <URL> (527)
http://selleckchem.com/products/AZD8330(ARRY-424704).html

$$$$
Biotin.cdx
csChFnd80/04182514562D

 18 19  0  0  0  0  0  0  0  0999 V2000
   10.7008    2.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5545    3.9277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1851    4.2188    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4851    3.0063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4218    1.9659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2483    5.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1156    3.2974    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9693    4.6897    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    2.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7034    1.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7438    2.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0752    2.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6938    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9132    1.8353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7851    1.7939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8851    5.4312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  7  8  1  0  0  0  0
  6  8  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
  7 13  1  6  0  0  0
  1 16  2  0  0  0  0
  4 17  1  1  0  0  0
  3 18  1  1  0  0  0
M  END
>  <Mol_ID> (528)
529

>  <Formula> (528)
C10H16N2O3S

>  <MolWeight> (528)
244.31064

>  <Cat> (528)
S3130

>  <Name> (528)
Biotin (Vitamin B7)

>  <Synonyms> (528)
N/A

>  <Target> (528)
Dyes,Vitamin

>  <Form> (528)
free base

>  <CAS> (528)
58-85-5

>  <URL> (528)
http://selleckchem.com/products/biotin-vitamin-b7.html

$$$$
Dexamethasone acetate.cdx
csChFnd80/04182514562D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    6.9963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    6.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3312    5.2128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6958    5.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6294    4.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1270    6.8297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8556    5.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6328    1.4477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9542    4.9950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
  5 26  1  1  0  0  0
 14 27  1  1  0  0  0
  9 28  1  1  0  0  0
 12 29  1  1  0  0  0
 10 30  1  6  0  0  0
 11 31  1  6  0  0  0
 17 32  1  6  0  0  0
 16 33  1  6  0  0  0
M  END
>  <Mol_ID> (529)
530

>  <Formula> (529)
C24H31FO6

>  <MolWeight> (529)
434.4977432

>  <Cat> (529)
S3124

>  <Name> (529)
Dexamethasone Acetate

>  <Synonyms> (529)
NSC 39471,Dexamethasone 21-acetate

>  <Target> (529)
Complement System,COVID-19,IL Receptor

>  <Form> (529)
free base

>  <CAS> (529)
1177-87-3

>  <URL> (529)
http://selleckchem.com/products/dexamethasone-acetate.html

$$$$
Ethynodiol diacetate.cdx
csChFnd80/04182514562D

 32 35  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    2.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    4.8903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4786    4.8903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4786    6.2903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    4.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6330    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    6.7229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1322    8.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3446    9.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1683    7.0420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1237    6.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7209    4.6895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4818    6.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.4903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  1  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 22 23  3  0  0  0  0
 17 22  1  0  0  0  0
 17 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 18 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 10 31  1  6  0  0  0
 11 32  1  6  0  0  0
M  END
>  <Mol_ID> (530)
531

>  <Formula> (530)
C24H32O4

>  <MolWeight> (530)
384.50848

>  <Cat> (530)
S3160

>  <Name> (530)
Ethynodiol diacetate

>  <Synonyms> (530)
8080 CB,Ethynodiol acetate

>  <Target> (530)
Estrogen/progestogen Receptor

>  <Form> (530)
free base

>  <CAS> (530)
297-76-7

>  <URL> (530)
http://selleckchem.com/products/ethynodiol-diacetate.html

$$$$
Atomoxetine hydrochloride.cdx
csChFnd80/04182514562D

 20 20  0  0  0  0  0  0  0  0999 V2000
    6.3000    0.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.7745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0000    1.7745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    5.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    5.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    1.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5920    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
  3  5  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  1  0  0  0  0
 11 12  1  0  0  0  0
  3 11  1  1  0  0  0
  4 19  1  0  0  0  0
M  END
>  <Mol_ID> (531)
532

>  <Formula> (531)
C17H22ClNO

>  <MolWeight> (531)
291.81568

>  <Cat> (531)
S3175

>  <Name> (531)
Atomoxetine HCl

>  <Synonyms> (531)
LY 139603 HCl

>  <Target> (531)
5-HT Receptor

>  <Form> (531)
HCl

>  <CAS> (531)
82248-59-7

>  <URL> (531)
http://selleckchem.com/products/atomoxetine-hydrochloride.html

$$$$
GSK 1292263.cdx
csChFnd80/04182514562D

 32 35  0  0  0  0  0  0  0  0999 V2000
   15.0436    2.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3181    3.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9115    3.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2373    2.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9629    0.8696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3695    0.8995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4501    2.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1757    0.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.2563    2.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5309    3.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.6558    2.2418    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.6855    0.8421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6263    3.6411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0553    2.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7435    1.9340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4930    3.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2918    1.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5199    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
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  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  6  1  2  0  0  0  0
  8  7  1  0  0  0  0
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 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
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 12  7  2  0  0  0  0
 14 13  2  0  0  0  0
 15 13  2  0  0  0  0
 13 16  1  0  0  0  0
 10 13  1  0  0  0  0
  1  7  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 24 19  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
 29 25  1  0  0  0  0
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 19 29  1  0  0  0  0
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 17 18  1  0  0  0  0
  4 17  1  0  0  0  0
M  END
>  <Mol_ID> (532)
533

>  <Formula> (532)
C23H28N4O4S

>  <MolWeight> (532)
456.55782

>  <Cat> (532)
S2149

>  <Name> (532)
GSK1292263

>  <Synonyms> (532)
N/A

>  <Target> (532)
GPR

>  <Form> (532)
free base

>  <CAS> (532)
1032823-75-8

>  <URL> (532)
http://selleckchem.com/products/GSK1292263.html

$$$$
Moguisteine.cdx
csChFnd80/04182514562D

 23 24  0  0  0  0  0  0  0  0999 V2000
   11.2870    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2870    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5037    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7204    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7204    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0746    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6497    2.1024    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    0.0000    3.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
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  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
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M  END
>  <Mol_ID> (533)
534

>  <Formula> (533)
C16H21NO5S

>  <MolWeight> (533)
339.40664

>  <Cat> (533)
S3104

>  <Name> (533)
Moguisteine

>  <Synonyms> (533)
BBR-2173

>  <Target> (533)
Others

>  <Form> (533)
free base

>  <CAS> (533)
119637-67-1

>  <URL> (533)
http://selleckchem.com/products/moguisteine.html

$$$$
Nadifloxacin.cdx
csChFnd80/04182514562D

 26 29  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  1 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  9 13  1  0  0  0  0
  1 11  2  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  3 14  1  0  0  0  0
  2 17  2  0  0  0  0
  6 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
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 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
 13 19  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
>  <Mol_ID> (534)
535

>  <Formula> (534)
C19H21FN2O4

>  <MolWeight> (534)
360.3794432

>  <Cat> (534)
S3105

>  <Name> (534)
Nadifloxacin

>  <Synonyms> (534)
OPC-7251

>  <Target> (534)
Antibiotics

>  <Form> (534)
free base

>  <CAS> (534)
124858-35-1

>  <URL> (534)
http://selleckchem.com/products/nadifloxacin.html

$$$$
Amitriptyline hydrochloride.cdx
csChFnd80/04182514562D

 22 23  0  0  0  0  0  0  0  0999 V2000
    7.1550    1.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1650    2.1516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8316    1.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5073    1.5240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4972    0.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3660    3.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5227    2.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8417    2.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3720    4.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
  7 17  2  0  0  0  0
  8 14  2  0  0  0  0
 18 19  1  0  0  0  0
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 20 21  1  0  0  0  0
 10 21  2  0  0  0  0
 11 18  2  0  0  0  0
  3  9  2  0  0  0  0
M  END
>  <Mol_ID> (535)
536

>  <Formula> (535)
C20H24ClN

>  <MolWeight> (535)
313.86426

>  <Cat> (535)
S3183

>  <Name> (535)
Amitriptyline HCl

>  <Synonyms> (535)
N/A

>  <Target> (535)
5-HT Receptor,Histamine Receptor,Serotonin Transporter

>  <Form> (535)
HCl

>  <CAS> (535)
549-18-8

>  <URL> (535)
http://selleckchem.com/products/amitriptyline-hydrochloride.html

$$$$
LDE225.cdx
csChFnd80/04182514562D

 35 38  0  0  0  0  0  0  0  0999 V2000
   11.1830    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8830    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3781    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0781    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4781    1.2082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1781    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4781    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.4976    6.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8000    7.2662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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537

>  <Formula> (536)
C26H26F3N3O3

>  <MolWeight> (536)
485.4981496

>  <Cat> (536)
S2151

>  <Name> (536)
Sonidegib (NVP-LDE225)

>  <Synonyms> (536)
Erismodegib

>  <Target> (536)
Hedgehog/Smoothened

>  <Form> (536)
free base

>  <CAS> (536)
956697-53-3

>  <URL> (536)
http://selleckchem.com/products/LDE225(NVP-LDE225).html

$$$$
Dabigatran etexilate.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (537)
538

>  <Formula> (537)
C34H41N7O5

>  <MolWeight> (537)
627.73324

>  <Cat> (537)
S2154

>  <Name> (537)
Dabigatran (BIBR-1048) etexilate

>  <Synonyms> (537)
BIBR-1048

>  <Target> (537)
Thrombin

>  <Form> (537)
free base

>  <CAS> (537)
211915-06-9

>  <URL> (537)
http://selleckchem.com/products/BIBR-1048(Dabigatran-etexilate).html

$$$$
KW2449.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (538)
539

>  <Formula> (538)
C20H20N4O

>  <MolWeight> (538)
332.399

>  <Cat> (538)
S2158

>  <Name> (538)
KW-2449

>  <Synonyms> (538)
N/A

>  <Target> (538)
Aurora Kinase,Bcr-Abl,FLT3

>  <Form> (538)
free base

>  <CAS> (538)
1000669-72-6

>  <URL> (538)
http://selleckchem.com/products/KW-2449.html

$$$$
Tebipenem pivoxil.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (539)
540

>  <Formula> (539)
C22H31N3O6S2

>  <MolWeight> (539)
497.62804

>  <Cat> (539)
S2159

>  <Name> (539)
Tebipenem Pivoxil

>  <Synonyms> (539)
L-084, ME1211,TBPM-PI,LJC 11036

>  <Target> (539)
Antibiotics

>  <Form> (539)
free base

>  <CAS> (539)
161715-24-8

>  <URL> (539)
http://selleckchem.com/products/Tebipenem-pivoxil(L-084).html

$$$$
raf265.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (540)
541

>  <Formula> (540)
C24H16F6N6O

>  <MolWeight> (540)
518.4138592

>  <Cat> (540)
S2161

>  <Name> (540)
RAF265 (CHIR-265)

>  <Synonyms> (540)
N/A

>  <Target> (540)
Apoptosis related,Raf,VEGFR

>  <Form> (540)
free base

>  <CAS> (540)
927880-90-8

>  <URL> (540)
http://selleckchem.com/products/RAF265(CHIR-265).html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (541)
542

>  <Formula> (541)
C24H30ClN3O5

>  <MolWeight> (541)
475.9651

>  <Cat> (541)
S2170

>  <Name> (541)
Givinostat (ITF2357)

>  <Synonyms> (541)
N/A

>  <Target> (541)
HDAC

>  <Form> (541)
Chloride

>  <CAS> (541)
732302-99-7

>  <URL> (541)
http://selleckchem.com/products/ITF2357(Givinostat).html

$$$$
Cyclophosphamide monohydrate.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (542)
543

>  <Formula> (542)
C7H17Cl2N2O3P

>  <MolWeight> (542)
279.101241

>  <Cat> (542)
S2057

>  <Name> (542)
Cyclophosphamide (NSC-26271) Monohydrate

>  <Synonyms> (542)
Cytoxan Monohydrate

>  <Target> (542)
DNA alkylator

>  <Form> (542)
Monohydrate

>  <CAS> (542)
6055-19-2

>  <URL> (542)
http://selleckchem.com/products/cyclophosphamide-monohydrate.html

$$$$
AG14361.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (543)
544

>  <Formula> (543)
C19H20N4O

>  <MolWeight> (543)
320.3883

>  <Cat> (543)
S2178

>  <Name> (543)
AG-14361

>  <Synonyms> (543)
N/A

>  <Target> (543)
PARP

>  <Form> (543)
free base

>  <CAS> (543)
328543-09-5

>  <URL> (543)
http://selleckchem.com/products/AG14361.html

$$$$
LY2784544.cdx
csChFnd80/04182514562D

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   11.0709    1.4961    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 18  2  0  0  0  0
 21 23  1  0  0  0  0
  8 24  1  0  0  0  0
  7 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (544)
545

>  <Formula> (544)
C23H25ClFN7O

>  <MolWeight> (544)
469.9423032

>  <Cat> (544)
S2179

>  <Name> (544)
Gandotinib (LY2784544)

>  <Synonyms> (544)
N/A

>  <Target> (544)
JAK

>  <Form> (544)
free base

>  <CAS> (544)
1229236-86-5

>  <URL> (544)
http://selleckchem.com/products/LY2784544.html

$$$$
MLN2238.cdx
csChFnd80/04182514562D

 23 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    5.6098    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7079    3.5073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9204    4.2073    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    3.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9204    5.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    0.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  9 17  2  0  0  0  0
 12 18  2  0  0  0  0
 15 19  1  0  0  0  0
 14 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (545)
546

>  <Formula> (545)
C14H19BCl2N2O4

>  <MolWeight> (545)
361.02866

>  <Cat> (545)
S2180

>  <Name> (545)
Ixazomib (MLN2238)

>  <Synonyms> (545)
N/A

>  <Target> (545)
Autophagy,Proteasome

>  <Form> (545)
Free Base

>  <CAS> (545)
1072833-77-2

>  <URL> (545)
http://selleckchem.com/products/MLN-2238.html

$$$$
DESLORATADINE (desloratadine).cdx
csChFnd80/04182514562D

 22 25  0  0  0  0  0  0  0  0999 V2000
    4.0577    6.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0577    5.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2701    4.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4826    5.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4826    6.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2701    7.2620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2701    3.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0088    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6972    1.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5701    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9701    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8430    1.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5315    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9825    3.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6447    2.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3332    1.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3594    0.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1808    0.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2071    1.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8955    2.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5577    3.4117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2229    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  7  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  9  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 13  1  0  0  0  0
 16 22  1  0  0  0  0
M  END
>  <Mol_ID> (546)
547

>  <Formula> (546)
C19H19ClN2

>  <MolWeight> (546)
310.82056

>  <Cat> (546)
S4012

>  <Name> (546)
Desloratadine

>  <Synonyms> (546)
SCH-34117, NSC 675447

>  <Target> (546)
Histamine Receptor

>  <Form> (546)
free base

>  <CAS> (546)
100643-71-8

>  <URL> (546)
http://selleckchem.com/products/desloratadine.html

$$$$
Ornidazole.cdx
csChFnd80/04182514562D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.4116    5.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    3.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7431    3.2338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5660    4.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7431    5.4991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    2.8436    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253    1.4512    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.1742    1.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5388    1.6169    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.9700    0.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4724    2.6537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9611    4.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
  4 14  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (547)
548

>  <Formula> (547)
C7H10ClN3O3

>  <MolWeight> (547)
219.6256

>  <Cat> (547)
S3121

>  <Name> (547)
Ornidazole

>  <Synonyms> (547)
Ro7-0207, NSC 95075

>  <Target> (547)
Bacterial

>  <Form> (547)
free base

>  <CAS> (547)
16773-42-5

>  <URL> (547)
http://selleckchem.com/products/ornidazole.html

$$$$
Oxybutynin chloride.cdx
csChFnd80/04182514562D

 27 27  0  0  0  0  0  0  0  0999 V2000
    2.4291    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2097    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4333    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    5.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    7.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2218    6.2668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    4.9097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    4.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    7.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5304    0.7154    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  8  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  3  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (548)
549

>  <Formula> (548)
C22H32ClNO3

>  <MolWeight> (548)
393.94738

>  <Cat> (548)
S3117

>  <Name> (548)
Oxybutynin hydrochloride

>  <Synonyms> (548)
MJ4309-1

>  <Target> (548)
AChR

>  <Form> (548)
hydrochloride

>  <CAS> (548)
1508-65-2

>  <URL> (548)
https://www.selleckchem.com/products/oxybutynin-hydrochloride.html

$$$$
MLN9708.cdx
csChFnd80/04182514562D

 34 35  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    5.6097    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.5073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9204    4.2073    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    5.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    0.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    3.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    4.2073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.3537    5.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    5.6122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    7.7146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0561    2.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5703    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9339    6.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9440    7.2567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2862    6.6291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3561    1.7782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4561    2.9907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
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 10 11  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 16  2  0  0  0  0
 12 17  2  0  0  0  0
 14 18  1  6  0  0  0
 18 19  1  0  0  0  0
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 15 22  1  0  0  0  0
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M  END
>  <Mol_ID> (549)
550

>  <Formula> (549)
C20H23BCl2N2O9

>  <MolWeight> (549)
517.12162

>  <Cat> (549)
S2181

>  <Name> (549)
Ixazomib Citrate (MLN9708) Analogue

>  <Synonyms> (549)
N/A

>  <Target> (549)
Autophagy,Proteasome

>  <Form> (549)
free base

>  <CAS> (549)
1201902-80-8

>  <URL> (549)
http://selleckchem.com/products/MLN9708.html

$$$$
SB743921.cdx
csChFnd80/04182514562D

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    8.4786   13.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   14.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   10.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
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 10 33  1  0  0  0  0
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 35 36  2  0  0  0  0
 36 11  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (550)
551

>  <Formula> (550)
C31H34Cl2N2O3

>  <MolWeight> (550)
553.51926

>  <Cat> (550)
S2182

>  <Name> (550)
SB743921 HCl

>  <Synonyms> (550)
N/A

>  <Target> (550)
Kinesin

>  <Form> (550)
Hydrochloride

>  <CAS> (550)
940929-33-9

>  <URL> (550)
http://selleckchem.com/products/SB-743921.html

$$$$
ivermectin.cdx
csChFnd80/04182514562D

 68 74  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (551)
552

>  <Formula> (551)
C48H74O14

>  <MolWeight> (551)
875.09276

>  <Cat> (551)
S1351

>  <Name> (551)
Ivermectin (MK-933)

>  <Synonyms> (551)
MK-933

>  <Target> (551)
AChR,Autophagy,Chloride Channel,COVID-19,HIV,Mitophagy,P2 Receptor

>  <Form> (551)
Free Base

>  <CAS> (551)
70288-86-7

>  <URL> (551)
http://selleckchem.com/products/Ivermectin.html

$$$$
AVC (sulfanilamide).cdx
csChFnd80/04182514562D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.3951    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5903    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8027    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  6  1  1  0  0  0  0
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  8 10  2  0  0  0  0
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M  END
>  <Mol_ID> (552)
553

>  <Formula> (552)
C6H8N2O2S

>  <MolWeight> (552)
172.20492

>  <Cat> (552)
S1685

>  <Name> (552)
Sulfanilamide

>  <Synonyms> (552)
N/A

>  <Target> (552)
Bacterial

>  <Form> (552)
free base

>  <CAS> (552)
63-74-1

>  <URL> (552)
http://selleckchem.com/products/Sulfanilamide.html

$$$$
Avasimibe.cdx
csChFnd80/04182514562D

 35 36  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (553)
554

>  <Formula> (553)
C29H43NO4S

>  <MolWeight> (553)
501.72102

>  <Cat> (553)
S2187

>  <Name> (553)
Avasimibe (CI-1011)

>  <Synonyms> (553)
PD-148515

>  <Target> (553)
Acyltransferase,P450 (e.g. CYP17)

>  <Form> (553)
free base

>  <CAS> (553)
166518-60-1

>  <URL> (553)
http://selleckchem.com/products/Avasimibe(CI-1011).html

$$$$
AZD8931.cdx
csChFnd80/04182514562D

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   10.8951    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (554)
555

>  <Formula> (554)
C23H25ClFN5O3

>  <MolWeight> (554)
473.9277032

>  <Cat> (554)
S2192

>  <Name> (554)
Sapitinib (AZD8931)

>  <Synonyms> (554)
N/A

>  <Target> (554)
EGFR,HER2

>  <Form> (554)
free base

>  <CAS> (554)
848942-61-0

>  <URL> (554)
http://selleckchem.com/products/AZD8931.html

$$$$
GSK 461364.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (555)
556

>  <Formula> (555)
C27H28F3N5O2S

>  <MolWeight> (555)
543.6037296

>  <Cat> (555)
S2193

>  <Name> (555)
GSK461364

>  <Synonyms> (555)
GSK461364A

>  <Target> (555)
PLK

>  <Form> (555)
free base

>  <CAS> (555)
929095-18-1

>  <URL> (555)
http://selleckchem.com/products/GSK461364.html

$$$$
R406.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (556)
557

>  <Formula> (556)
C28H29FN6O8S

>  <MolWeight> (556)
628.6286632

>  <Cat> (556)
S2194

>  <Name> (556)
R406

>  <Synonyms> (556)
N/A

>  <Target> (556)
Apoptosis related,FLT3,Syk

>  <Form> (556)
Besylate

>  <CAS> (556)
841290-81-1

>  <URL> (556)
http://selleckchem.com/products/R406.html

$$$$
CYT997.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (557)
558

>  <Formula> (557)
C24H30N6O2

>  <MolWeight> (557)
434.534

>  <Cat> (557)
S2195

>  <Name> (557)
Lexibulin (CYT997)

>  <Synonyms> (557)
SRI-32007

>  <Target> (557)
Microtubule Associated

>  <Form> (557)
free base

>  <CAS> (557)
917111-44-5

>  <URL> (557)
http://selleckchem.com/products/CYT997.html

$$$$
SGI 1776 free base.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (558)
559

>  <Formula> (558)
C20H22F3N5O

>  <MolWeight> (558)
405.4167896

>  <Cat> (558)
S2198

>  <Name> (558)
SGI-1776 free base

>  <Synonyms> (558)
N/A

>  <Target> (558)
Apoptosis related,Autophagy,FLT3,Haspin Kinase,Pim

>  <Form> (558)
free base

>  <CAS> (558)
1025065-69-3

>  <URL> (558)
http://selleckchem.com/products/SGI-1776.html

$$$$
BMS817378.cdx
csChFnd80/04182514562D

 33 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (559)
560

>  <Formula> (559)
C23H15ClF2N4O3

>  <MolWeight> (559)
468.8400064

>  <Cat> (559)
S2201

>  <Name> (559)
BMS-794833

>  <Synonyms> (559)
N/A

>  <Target> (559)
c-Met,RON,VEGFR

>  <Form> (559)
free base

>  <CAS> (559)
1174046-72-0

>  <URL> (559)
http://selleckchem.com/products/BMS-794833.html

$$$$
AZ 960.cdx
csChFnd80/04182514562D

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    4.8387    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0511    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0511    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0469    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8387    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 13 14  1  0  0  0  0
 14 10  2  0  0  0  0
 12 15  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 17 24  1  1  0  0  0
 21 25  1  0  0  0  0
  8 26  3  0  0  0  0
M  END
>  <Mol_ID> (560)
562

>  <Formula> (560)
C18H16F2N6

>  <MolWeight> (560)
354.3566464

>  <Cat> (560)
S2214

>  <Name> (560)
AZ 960

>  <Synonyms> (560)
N/A

>  <Target> (560)
Apoptosis related,JAK

>  <Form> (560)
free base

>  <CAS> (560)
905586-69-8

>  <URL> (560)
http://selleckchem.com/products/AZ-960.html

$$$$
DAPT.cdx
csChFnd80/04182514562D

 31 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2578    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    3.4927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   13.3116    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9362    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1033    5.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 15 24  2  0  0  0  0
 21 25  1  0  0  0  0
 17 26  1  1  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
M  END
>  <Mol_ID> (561)
563

>  <Formula> (561)
C23H26F2N2O4

>  <MolWeight> (561)
432.4603464

>  <Cat> (561)
S2215

>  <Name> (561)
DAPT (GSI-IX)

>  <Synonyms> (561)
LY-374973

>  <Target> (561)
Apoptosis related,Autophagy,Beta Amyloid,Secretase

>  <Form> (561)
free base

>  <CAS> (561)
208255-80-5

>  <URL> (561)
http://selleckchem.com/products/DAPT-GSI-IX.html

$$$$
Mubritinib.cdx
csChFnd80/04182514562D

 34 37  0  0  0  0  0  0  0  0999 V2000
    2.4207    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7534    3.6233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6902    4.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9902    5.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6208    5.5850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5576    7.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9451    7.2965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.9049    8.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4743    9.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6514   11.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2591   10.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6897    9.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2189   12.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6064   12.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1738   13.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.4288   16.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
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 11 12  2  0  0  0  0
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 13 14  1  0  0  0  0
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 17 13  2  0  0  0  0
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 21 22  1  0  0  0  0
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 25 20  1  0  0  0  0
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 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
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 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 30  1  0  0  0  0
M  END
>  <Mol_ID> (562)
564

>  <Formula> (562)
C25H23F3N4O2

>  <MolWeight> (562)
468.4709296

>  <Cat> (562)
S2216

>  <Name> (562)
Mubritinib (TAK 165)

>  <Synonyms> (562)
N/A

>  <Target> (562)
HER2

>  <Form> (562)
free base

>  <CAS> (562)
366017-09-6

>  <URL> (562)
http://selleckchem.com/products/Mubritinib-TAK-165.html

$$$$
irinotecan.cdx
csChFnd80/04182514562D

 47 49  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (563)
565

>  <Formula> (563)
C33H45ClN4O9

>  <MolWeight> (563)
677.1848

>  <Cat> (563)
S2217

>  <Name> (563)
Irinotecan (CPT-11) HCl Trihydrate

>  <Synonyms> (563)
CPT-11 HCl Trihydrate

>  <Target> (563)
Topoisomerase

>  <Form> (563)
HCl & trihydrat

>  <CAS> (563)
136572-09-3

>  <URL> (563)
http://selleckchem.com/products/Irinotecan-Hcl-Trihydrate-Campto.html

$$$$
CYT 387.cdx
csChFnd80/04182514562D

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    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4744    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5324    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9489    6.2951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 18 20  1  0  0  0  0
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 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  3  0  0  0  0
M  END
>  <Mol_ID> (564)
566

>  <Formula> (564)
C23H22N6O2

>  <MolWeight> (564)
414.45978

>  <Cat> (564)
S2219

>  <Name> (564)
Momelotinib (CYT387)

>  <Synonyms> (564)
LM-1149 , CYT11387

>  <Target> (564)
Apoptosis related,Autophagy,JAK

>  <Form> (564)
free base

>  <CAS> (564)
1056634-68-4

>  <URL> (564)
http://selleckchem.com/products/Cyt387.html

$$$$
SB 590885.cdx
csChFnd80/04182514562D

 34 38  0  0  0  0  0  0  0  0999 V2000
    8.2427    6.2826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8904    5.9203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8171    4.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1241    4.0205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0052    5.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6470    3.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8061    6.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0252    8.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9372    9.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6301    8.5604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4111    7.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4991    6.2966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9799    8.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0  0  0  0
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  2  7  1  0  0  0  0
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 12  7  1  0  0  0  0
  6 13  2  0  0  0  0
 13 14  1  0  0  0  0
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 17  6  1  0  0  0  0
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 18 21  2  0  0  0  0
  5 22  1  0  0  0  0
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 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
>  <Mol_ID> (565)
567

>  <Formula> (565)
C27H27N5O2

>  <MolWeight> (565)
453.53558

>  <Cat> (565)
S2220

>  <Name> (565)
SB590885

>  <Synonyms> (565)
N/A

>  <Target> (565)
Raf

>  <Form> (565)
free base

>  <CAS> (565)
405554-55-4

>  <URL> (565)
http://selleckchem.com/products/SB590885.html

$$$$
(-)-Epigallocatechin gallate.cdx
csChFnd80/04182514562D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0496    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    7.6854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    5.5903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6827    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8909    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   10.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033   10.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
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 12 11  1  6  0  0  0
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 14 15  1  0  0  0  0
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 18 12  1  0  0  0  0
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 22 17  1  0  0  0  0
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 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
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 28 23  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
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 22 32  1  0  0  0  0
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M  END
>  <Mol_ID> (566)
568

>  <Formula> (566)
C22H18O11

>  <MolWeight> (566)
458.37172

>  <Cat> (566)
S2250

>  <Name> (566)
(-)-Epigallocatechin Gallate

>  <Synonyms> (566)
EGCG

>  <Target> (566)
DNA Methyltransferase,EGFR,Fatty Acid Synthase,HER2,Telomerase

>  <Form> (566)
free base

>  <CAS> (566)
989-51-5

>  <URL> (566)
http://selleckchem.com/products/(-)-Epigallocatechin-gallate.html

$$$$
AESCULIN.cdx
csChFnd80/04182514562D

 24 26  0  0  0  0  0  0  0  0999 V2000
    3.6289    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  9 12  2  0  0  0  0
  2 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 16 20  1  1  0  0  0
 18 21  1  1  0  0  0
 20 22  1  0  0  0  0
 17 23  1  6  0  0  0
 19 24  1  6  0  0  0
M  END
>  <Mol_ID> (567)
569

>  <Formula> (567)
C15H16O9

>  <MolWeight> (567)
340.28214

>  <Cat> (567)
S2258

>  <Name> (567)
Esculin

>  <Synonyms> (567)
Aesculin

>  <Target> (567)
Others

>  <Form> (567)
free base

>  <CAS> (567)
531-75-9

>  <URL> (567)
http://selleckchem.com/products/Aesculin(Esculin).html

$$$$
Andrographolide.cdx
csChFnd80/04182514562D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.0523    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0523    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2647    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4772    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4772    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (568)
570

>  <Formula> (568)
C20H30O5

>  <MolWeight> (568)
350.4492

>  <Cat> (568)
S2261

>  <Name> (568)
Andrographolide

>  <Synonyms> (568)
N/A

>  <Target> (568)
NF-¦ÊB

>  <Form> (568)
free base

>  <CAS> (568)
5508-58-7

>  <URL> (568)
http://selleckchem.com/products/Andrographolide.html

$$$$
Apigenin.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (569)
571

>  <Formula> (569)
C15H10O5

>  <MolWeight> (569)
270.2369

>  <Cat> (569)
S2262

>  <Name> (569)
Apigenin (LY 080400)

>  <Synonyms> (569)
NSC 83244

>  <Target> (569)
P450 (e.g. CYP17)

>  <Form> (569)
free base

>  <CAS> (569)
520-36-5

>  <URL> (569)
http://selleckchem.com/products/Apigenin.html

$$$$
Baicalein.cdx
csChFnd80/04182514562D

 20 22  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (570)
572

>  <Formula> (570)
C15H10O5

>  <MolWeight> (570)
270.2369

>  <Cat> (570)
S2268

>  <Name> (570)
Baicalein

>  <Synonyms> (570)
N/A

>  <Target> (570)
P450 (e.g. CYP17),PREP

>  <Form> (570)
free base

>  <CAS> (570)
491-67-8

>  <URL> (570)
http://selleckchem.com/products/Baicalein.html

$$$$
MPEP.cdx
csChFnd80/04182514562D

 15 16  0  0  0  0  0  0  0  0999 V2000
    9.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (571)
573

>  <Formula> (571)
C14H11N

>  <MolWeight> (571)
193.24384

>  <Cat> (571)
S2809

>  <Name> (571)
MPEP

>  <Synonyms> (571)
N/A

>  <Target> (571)
GluR

>  <Form> (571)
free base

>  <CAS> (571)
96206-92-7

>  <URL> (571)
http://selleckchem.com/products/mpep.html

$$$$
Baicalin.cdx
csChFnd80/04182514562D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.8455    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 14  9  1  0  0  0  0
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  1 28  1  6  0  0  0
  2 29  1  1  0  0  0
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 30 32  1  0  0  0  0
M  END
>  <Mol_ID> (572)
574

>  <Formula> (572)
C21H18O11

>  <MolWeight> (572)
446.36102

>  <Cat> (572)
S2269

>  <Name> (572)
Baicalin (NSC-661431)

>  <Synonyms> (572)
N/A

>  <Target> (572)
GABA Receptor,PREP

>  <Form> (572)
free base

>  <CAS> (572)
21967-41-9

>  <URL> (572)
http://selleckchem.com/products/Baicalin.html

$$$$

csChFnd80/04182514562D

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    1.2124    6.3962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.4274    8.4993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4344    8.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8495    2.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6388    6.3993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6309    7.4586    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8433    6.7586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0558    7.4586    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0558    8.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6309    8.8586    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8433   10.9537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2640    6.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4227    9.5562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0516   11.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2157    3.4523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2157    2.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4281    1.3523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6406    2.0523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6406    3.4523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   11.4181    0.3623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7704    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 13  1  0  0  0  0
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  3  9  1  0  0  0  0
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 10 11  1  0  0  0  0
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 13 15  1  0  0  0  0
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  3 21  1  1  0  0  0
  2 22  1  1  0  0  0
 15 23  1  6  0  0  0
  4 24  1  6  0  0  0
  1 25  1  6  0  0  0
  2 26  1  6  0  0  0
 21 27  1  0  0  0  0
  8 28  1  6  0  0  0
  7 29  1  6  0  0  0
 30 29  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 30  1  0  0  0  0
 34 36  1  1  0  0  0
 32 37  1  1  0  0  0
 35 38  1  6  0  0  0
 36 39  1  0  0  0  0
 36 40  1  0  0  0  0
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 46 41  1  0  0  0  0
 45 47  1  1  0  0  0
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 49 51  1  0  0  0  0
  5 52  1  1  0  0  0
 52 41  1  6  0  0  0
M  END
>  <Mol_ID> (573)
575

>  <Formula> (573)
C38H72N2O12

>  <MolWeight> (573)
748.98448

>  <Cat> (573)
s1835

>  <Name> (573)
Azithromycin (CP-62993)

>  <Synonyms> (573)
XZ-450,CP-62993

>  <Target> (573)
Antibiotics,Antibiotics for Mammalian Cell Culture,Autophagy,Bacterial,COVID-19

>  <Form> (573)
Free Base

>  <CAS> (573)
83905-01-5

>  <URL> (573)
http://selleckchem.com/products/azithromycin-zithromax.html

$$$$
VX 765.cdx
csChFnd80/04182514562D

 35 37  0  0  0  0  0  0  0  0999 V2000
   12.7846    5.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7846    3.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9970    3.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2095    3.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2095    5.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9970    5.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9970    1.7552    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.4177    3.1528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5764    5.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3681    5.2503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6702    5.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
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  1  9  1  0  0  0  0
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 10 12  1  0  0  0  0
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 13 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 15  1  0  0  0  0
 20 24  1  1  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 27 25  1  6  0  0  0
 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
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 31 27  1  0  0  0  0
 29 32  2  0  0  0  0
 31 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (574)
576

>  <Formula> (574)
C24H33ClN4O6

>  <MolWeight> (574)
508.99502

>  <Cat> (574)
S2228

>  <Name> (574)
Belnacasan (VX-765)

>  <Synonyms> (574)
N/A

>  <Target> (574)
Caspase

>  <Form> (574)
free base

>  <CAS> (574)
273404-37-8

>  <URL> (574)
http://selleckchem.com/products/VX-765.html

$$$$
Berberine  Hydrochloride.cdx
csChFnd80/04182514562D

 26 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7927    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7357    7.2295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1662    8.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7739    8.3621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6214    0.0802    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 14  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 17  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (575)
577

>  <Formula> (575)
C20H18ClNO4

>  <MolWeight> (575)
371.81422

>  <Cat> (575)
S2271

>  <Name> (575)
Berberine chloride (NSC 646666)

>  <Synonyms> (575)
Natural Yellow 18 chloride

>  <Target> (575)
Anti-infection,Apoptosis related,Autophagy,Bcl-2,Caspase,IAP,JNK,p38 MAPK,P450 (e.g. CYP17),PARP,ROS,Topoisomerase

>  <Form> (575)
chloride

>  <CAS> (575)
633-65-8

>  <URL> (575)
http://selleckchem.com/products/Berberine-Hydrochloride.html

$$$$
Bilobalide.cdx
csChFnd80/04182514562D

 25 28  0  0  0  0  0  0  0  0999 V2000
    4.2921    5.5691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1595    4.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5921    3.4147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9921    3.4147    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4247    4.7462    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1595    2.0832    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2921    1.2603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4247    2.0832    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1247    2.5918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2574    3.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8247    4.7462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4595    4.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4551    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6271    0.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1247    5.9586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4595    0.8708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  4  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 11  1  6  0  0  0
  3 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  6 14  1  6  0  0  0
 13 15  2  0  0  0  0
  2 16  2  0  0  0  0
 10 17  2  0  0  0  0
  9 18  1  6  0  0  0
  8 19  1  6  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
  5 23  1  1  0  0  0
  8 24  1  1  0  0  0
  6 25  1  1  0  0  0
M  END
>  <Mol_ID> (576)
578

>  <Formula> (576)
C15H18O8

>  <MolWeight> (576)
326.29862

>  <Cat> (576)
S2276

>  <Name> (576)
Bilobalide

>  <Synonyms> (576)
N/A

>  <Target> (576)
Others

>  <Form> (576)
free base

>  <CAS> (576)
33570-04-6

>  <URL> (576)
http://selleckchem.com/products/Bilobalide.html

$$$$
Caffeic acid.cdx
csChFnd80/04182514562D

 13 13  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    3.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    5.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (577)
579

>  <Formula> (577)
C9H8O4

>  <MolWeight> (577)
180.15742

>  <Cat> (577)
S2277

>  <Name> (577)
Caffeic Acid

>  <Synonyms> (577)
N/A

>  <Target> (577)
Lipoxygenase,TRP Channel

>  <Form> (577)
free base

>  <CAS> (577)
331-39-5

>  <URL> (577)
http://selleckchem.com/products/Caffeic-acid.html

$$$$
Chlorogenic acid.cdx
csChFnd80/04182514562D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2082    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    3.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  6  0  0  0
  3  8  1  6  0  0  0
  4  9  1  1  0  0  0
  6 10  1  1  0  0  0
  6 11  1  6  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 14 25  2  0  0  0  0
M  END
>  <Mol_ID> (578)
580

>  <Formula> (578)
C16H18O9

>  <MolWeight> (578)
354.30872

>  <Cat> (578)
S2280

>  <Name> (578)
Chlorogenic Acid

>  <Synonyms> (578)
NSC 407296, Heriguard

>  <Target> (578)
Others

>  <Form> (578)
free base

>  <CAS> (578)
327-97-9

>  <URL> (578)
http://selleckchem.com/products/Chlorogenic-acid.html

$$$$
AMLODIPINE (amlodipine).cdx
csChFnd80/04182514562D

 28 29  0  0  0  0  0  0  0  0999 V2000
    6.0622    6.3073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.9024    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4955    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    7.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    8.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    8.4073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    6.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    4.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3443    1.4406    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  3 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 23 27  2  0  0  0  0
 13 28  1  0  0  0  0
M  END
>  <Mol_ID> (579)
581

>  <Formula> (579)
C20H25ClN2O5

>  <MolWeight> (579)
408.8759

>  <Cat> (579)
S1905

>  <Name> (579)
Amlodipine

>  <Synonyms> (579)
UK-48340

>  <Target> (579)
Calcium Channel

>  <Form> (579)
free base

>  <CAS> (579)
88150-42-9

>  <URL> (579)
http://selleckchem.com/products/Amlodipine(Norvasc).html

$$$$
Cyclosporin A.cdx
csChFnd80/04182514562D

 85 85  0  0  0  0  0  0  0  0999 V2000
    4.8497    8.4171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    6.3097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    7.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    8.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    9.1195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4997    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4997    9.1195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3663    9.1195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   17.0163    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 13  1  1  0  0  0
 18 19  1  0  0  0  0
 20 19  1  6  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 20  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 26 30  1  0  0  0  0
 25 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
  6 35  1  1  0  0  0
  1 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 10 40  1  0  0  0  0
 17 41  1  0  0  0  0
 41 42  1  6  0  0  0
 14 43  2  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 24 49  2  0  0  0  0
 23 50  1  0  0  0  0
 29 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 29 64  1  6  0  0  0
 56 65  1  6  0  0  0
 53 66  1  1  0  0  0
 59 67  1  1  0  0  0
 62 68  1  1  0  0  0
 52 69  2  0  0  0  0
 55 70  2  0  0  0  0
 65 71  1  0  0  0  0
 71 72  1  0  0  0  0
 57 73  1  0  0  0  0
 58 74  2  0  0  0  0
 67 75  1  0  0  0  0
 67 76  1  0  0  0  0
 71 77  1  0  0  0  0
 61 78  2  0  0  0  0
 68 79  1  0  0  0  0
 79 80  1  0  0  0  0
 79 81  1  0  0  0  0
 63 82  1  0  0  0  0
 82 22  1  0  0  0  0
 82 83  2  0  0  0  0
 63 84  1  0  0  0  0
 44 85  1  1  0  0  0
M  END
>  <Mol_ID> (580)
582

>  <Formula> (580)
C62H111N11O12

>  <MolWeight> (580)
1202.61124

>  <Cat> (580)
S2286

>  <Name> (580)
Cyclosporin A (NSC 290193)

>  <Synonyms> (580)
Cyclosporine A, Cyclosporine, Ciclosporin, CsA,NSC 290193

>  <Target> (580)
Antineoplastic and Immunosuppressive Antibiotics,Complement System,Immunology & Inflammation related,phosphatase

>  <Form> (580)
free base

>  <CAS> (580)
59865-13-3

>  <URL> (580)
http://selleckchem.com/products/Cyclosporin-A(Cyclosporine-A).html

$$$$
Cytisine.cdx
csChFnd80/04182514562D

 14 16  0  0  0  0  0  0  0  0999 V2000
    3.3799    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3799    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8048    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8048    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3899    4.4851    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9899    4.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    1.1052    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3899    1.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4048    2.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  2  1  0  0  0  0
  3 13  2  0  0  0  0
  7 14  1  1  0  0  0
 11 14  1  1  0  0  0
M  END
>  <Mol_ID> (581)
583

>  <Formula> (581)
C11H14N2O

>  <MolWeight> (581)
190.24166

>  <Cat> (581)
S2287

>  <Name> (581)
Cytisine

>  <Synonyms> (581)
Baphitoxine,Sophorine

>  <Target> (581)
AChR

>  <Form> (581)
free base

>  <CAS> (581)
485-35-8

>  <URL> (581)
http://selleckchem.com/products/Cytisine(Baphitoxine,-Sophorine).html

$$$$
dihydroartemisinin.cdx
csChFnd80/04182514562D

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8843    3.6338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4918    4.8951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8843    6.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5194    6.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.9951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8869    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273    2.5052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4148    5.1851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2793    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  5  1  0  0  0  0
  6 15  1  1  0  0  0
  5 16  1  1  0  0  0
 12 17  1  1  0  0  0
  8 18  1  1  0  0  0
  3 19  1  1  0  0  0
  7 20  1  6  0  0  0
 10 21  1  6  0  0  0
  4 22  1  1  0  0  0
 12 23  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (582)
584

>  <Formula> (582)
C15H24O5

>  <MolWeight> (582)
284.34806

>  <Cat> (582)
S2290

>  <Name> (582)
Dihydroartemisinin (DHA)

>  <Synonyms> (582)
Dihydroqinghaosu, ¦Â-Dihydroartemisinin, Artenimol

>  <Target> (582)
Apoptosis related,Autophagy,NF-¦ÊB

>  <Form> (582)
free base

>  <CAS> (582)
71939-50-9

>  <URL> (582)
http://selleckchem.com/products/Dihydroartemisinin(DHA).html

$$$$
Emodin.cdx
csChFnd80/04182514562D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  5  1  0  0  0  0
  7 15  1  0  0  0  0
  9 16  1  0  0  0  0
  6 17  2  0  0  0  0
  3 18  2  0  0  0  0
 14 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
>  <Mol_ID> (583)
585

>  <Formula> (583)
C15H10O5

>  <MolWeight> (583)
270.2369

>  <Cat> (583)
S2295

>  <Name> (583)
Emodin

>  <Synonyms> (583)
N/A

>  <Target> (583)
Dehydrogenase

>  <Form> (583)
free base

>  <CAS> (583)
518-82-1

>  <URL> (583)
http://selleckchem.com/products/Emodin.html

$$$$
10-Hydroxycamptothecin.cdx
csChFnd80/04182514562D

 27 31  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6047    1.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1741    2.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3512    3.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9589    3.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5664    2.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1359    4.2506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3130    5.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9206    5.2369    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4247    0.4176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8804    6.6578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5683    5.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2073    6.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9206    6.6369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 13  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
  2 22  1  0  0  0  0
 14 23  2  0  0  0  0
 20 24  2  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 27  1  6  0  0  0
M  END
>  <Mol_ID> (584)
586

>  <Formula> (584)
C20H16N2O5

>  <MolWeight> (584)
364.35144

>  <Cat> (584)
S2423

>  <Name> (584)
(S)-10-Hydroxycamptothecin

>  <Synonyms> (584)
10-HCPT

>  <Target> (584)
Topoisomerase

>  <Form> (584)
free base

>  <CAS> (584)
19685-09-7

>  <URL> (584)
http://selleckchem.com/products/10-hydroxycamptothecin.html

$$$$
Fisetin.cdx
csChFnd80/04182514562D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  4 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 16 21  1  0  0  0  0
M  END
>  <Mol_ID> (585)
587

>  <Formula> (585)
C15H10O6

>  <MolWeight> (585)
286.2363

>  <Cat> (585)
S2298

>  <Name> (585)
Fisetin

>  <Synonyms> (585)
N/A

>  <Target> (585)
Sirtuin

>  <Form> (585)
free base

>  <CAS> (585)
528-48-3

>  <URL> (585)
http://selleckchem.com/products/Fisetin(Fustel).html

$$$$
Glycyrrhizic acid.cdx
csChFnd80/04182514562D

 61 67  0  0  0  0  0  0  0  0999 V2000
    9.6869    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8993    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1117    7.6879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8993    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    7.6879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3242    8.3879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7490    8.3879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7490    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9615    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739    9.7879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9615   10.4879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3863   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3863   11.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739   12.5879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9615   11.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9615    9.0879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739   11.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1639   13.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3763   12.8778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1639   14.9778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159   10.4854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1993    4.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5993    4.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2662    7.6903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    8.3903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    7.6903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538    5.5903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1840   13.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7490    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    6.9879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    4.8879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   10.4830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   10.4830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  2 23  1  1  0  0  0
  5 24  1  1  0  0  0
  9 25  1  1  0  0  0
 18 26  1  1  0  0  0
 17 27  1  1  0  0  0
 21 28  1  1  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 14 31  2  0  0  0  0
  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
 23 34  1  0  0  0  0
 34 35  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 34  1  0  0  0  0
 21 40  1  6  0  0  0
 11 41  1  6  0  0  0
 10 42  1  6  0  0  0
  4 43  1  6  0  0  0
 37 44  1  6  0  0  0
 39 45  1  6  0  0  0
 45 46  1  0  0  0  0
 46 47  1  1  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 46  1  0  0  0  0
 36 52  1  1  0  0  0
 38 53  1  1  0  0  0
 50 54  1  1  0  0  0
 48 55  1  1  0  0  0
 49 56  1  6  0  0  0
 51 57  1  6  0  0  0
 55 58  1  0  0  0  0
 55 59  2  0  0  0  0
 52 60  1  0  0  0  0
 52 61  2  0  0  0  0
M  END
>  <Mol_ID> (586)
588

>  <Formula> (586)
C42H62O16

>  <MolWeight> (586)
822.93208

>  <Cat> (586)
S2302

>  <Name> (586)
Glycyrrhizin (NSC 167409)

>  <Synonyms> (586)
N/A

>  <Target> (586)
Dehydrogenase,High-mobility Group,MAO

>  <Form> (586)
free base

>  <CAS> (586)
1405-86-3

>  <URL> (586)
http://selleckchem.com/products/Glycyrrhizic-acid.html

$$$$
Tolbutamide.cdx
csChFnd80/04182514562D

 18 18  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    4.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    2.2876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
  4 11  1  0  0  0  0
 12 13  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 15  1  0  0  0  0
 12 14  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (587)
589

>  <Formula> (587)
C12H18N2O3S

>  <MolWeight> (587)
270.34792

>  <Cat> (587)
S2443

>  <Name> (587)
Tolbutamide?(HLS 831)

>  <Synonyms> (587)
HLS 831

>  <Target> (587)
Potassium Channel

>  <Form> (587)
free base

>  <CAS> (587)
64-77-7

>  <URL> (587)
http://selleckchem.com/products/tolbutamide.html

$$$$
Hesperetin.cdx
csChFnd80/04182514562D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  6  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  1 17  1  0  0  0  0
  3 18  1  0  0  0  0
  7 19  2  0  0  0  0
 15 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (588)
590

>  <Formula> (588)
C16H14O6

>  <MolWeight> (588)
302.27876

>  <Cat> (588)
S2308

>  <Name> (588)
Hesperetin

>  <Synonyms> (588)
N/A

>  <Target> (588)
Histamine Receptor,TGF-beta/Smad

>  <Form> (588)
free base

>  <CAS> (588)
520-33-2

>  <URL> (588)
http://selleckchem.com/products/Hesperetin.html

$$$$
Hesperidin.cdx
csChFnd80/04182514562D

 43 47  0  0  0  0  0  0  0  0999 V2000
    7.2704    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6953    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6953    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4828    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    8.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    9.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1201   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408   10.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532    9.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9657   10.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9657   11.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532   12.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408   11.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532   13.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739   12.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739   13.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
  7  8  1  0  0  0  0
  2  9  1  6  0  0  0
 10  8  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
  5 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 19  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  1  0  0  0
  3 29  1  1  0  0  0
 15 30  1  1  0  0  0
 28 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 28  1  0  0  0  0
 16 36  1  6  0  0  0
 14 37  1  6  0  0  0
  4 38  1  6  0  0  0
 27 39  2  0  0  0  0
 34 40  1  0  0  0  0
 33 41  1  0  0  0  0
 41 42  1  0  0  0  0
 23 43  1  0  0  0  0
M  END
>  <Mol_ID> (589)
591

>  <Formula> (589)
C28H34O15

>  <MolWeight> (589)
610.56056

>  <Cat> (589)
S2309

>  <Name> (589)
Hesperidin

>  <Synonyms> (589)
Cirantin

>  <Target> (589)
Others

>  <Form> (589)
free base

>  <CAS> (589)
520-26-3

>  <URL> (589)
http://selleckchem.com/products/Hesperidin.html

$$$$
Honokiol.cdx
csChFnd80/04182514562D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.0951    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    6.0496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0879    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4879    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1854    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  1 13  1  0  0  0  0
 12 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <Mol_ID> (590)
592

>  <Formula> (590)
C18H18O2

>  <MolWeight> (590)
266.33432

>  <Cat> (590)
S2310

>  <Name> (590)
Honokiol (NSC 293100)

>  <Synonyms> (590)
N/A

>  <Target> (590)
Akt,Antineoplastic and Immunosuppressive Antibiotics,Apoptosis related,Autophagy,HCV,MEK

>  <Form> (590)
free base

>  <CAS> (590)
35354-74-6

>  <URL> (590)
http://selleckchem.com/products/Honokiol.html

$$$$
Hyodeoxycholic acid.cdx
csChFnd80/04182514562D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    3.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2704    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    7.3546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    8.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    7.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6101    6.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8183    7.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0265    6.9447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8183    9.0374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  5 18  1  1  0  0  0
  4 19  1  1  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 17 22  1  1  0  0  0
  2 23  1  6  0  0  0
  7 24  1  6  0  0  0
 10 25  1  6  0  0  0
 11 26  1  6  0  0  0
 22 27  1  6  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
>  <Mol_ID> (591)
593

>  <Formula> (591)
C24H40O4

>  <MolWeight> (591)
392.572

>  <Cat> (591)
S2311

>  <Name> (591)
Hyodeoxycholic acid (HDCA)

>  <Synonyms> (591)
NSC 60672

>  <Target> (591)
GPCR19

>  <Form> (591)
free base

>  <CAS> (591)
83-49-8

>  <URL> (591)
http://selleckchem.com/products/Hyodeoxycholic-acid(HDCA).html

$$$$
Icariin.cdx
csChFnd80/04182514562D

 48 52  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.6951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    7.6951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4207    8.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    8.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    8.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1202    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1202    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1202    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9077    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1202    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3326    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3326    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3326    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1202    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1202    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5408    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.7927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6911   12.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   12.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532   10.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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 14  9  2  0  0  0  0
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 30 31  2  0  0  0  0
 31 20  1  0  0  0  0
  1 32  1  1  0  0  0
  3 33  1  1  0  0  0
 24 34  1  1  0  0  0
  2 35  1  6  0  0  0
 26 36  1  6  0  0  0
 25 37  1  6  0  0  0
 23 38  1  6  0  0  0
 32 39  1  0  0  0  0
 11 40  1  0  0  0  0
 14 41  1  0  0  0  0
 41 42  1  0  0  0  0
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 29 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
>  <Mol_ID> (592)
594

>  <Formula> (592)
C33H40O15

>  <MolWeight> (592)
676.6617

>  <Cat> (592)
S2312

>  <Name> (592)
Icariin

>  <Synonyms> (592)
N/A

>  <Target> (592)
PDE

>  <Form> (592)
free base

>  <CAS> (592)
489-32-7

>  <URL> (592)
http://selleckchem.com/products/Icariin.html

$$$$
Indole-3-carbinol.cdx
csChFnd80/04182514562D

 11 12  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5398    4.2218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (593)
595

>  <Formula> (593)
C9H9NO

>  <MolWeight> (593)
147.17386

>  <Cat> (593)
S2313

>  <Name> (593)
Indole-3-carbinol

>  <Synonyms> (593)
N/A

>  <Target> (593)
NF-¦ÊB

>  <Form> (593)
free base

>  <CAS> (593)
700-06-1

>  <URL> (593)
http://selleckchem.com/products/Indole-3-carbinol.html

$$$$
Kaempferol.cdx
csChFnd80/04182514562D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
  1 18  1  0  0  0  0
  3 19  1  0  0  0  0
  7 20  2  0  0  0  0
 15 21  1  0  0  0  0
M  END
>  <Mol_ID> (594)
596

>  <Formula> (594)
C15H10O6

>  <MolWeight> (594)
286.2363

>  <Cat> (594)
S2314

>  <Name> (594)
Kaempferol (NSC 407289)

>  <Synonyms> (594)
Robigenin

>  <Target> (594)
Estrogen/progestogen Receptor,Fatty Acid Synthase

>  <Form> (594)
free base

>  <CAS> (594)
520-18-3

>  <URL> (594)
http://selleckchem.com/products/Kaempferol.html

$$$$
Kinetin.cdx
csChFnd80/04182514562D

 16 18  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5575    7.1180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    8.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    8.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2922    7.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 12  2  0  0  0  0
M  END
>  <Mol_ID> (595)
597

>  <Formula> (595)
C10H9N5O

>  <MolWeight> (595)
215.21136

>  <Cat> (595)
S2316

>  <Name> (595)
Kinetin

>  <Synonyms> (595)
6-Furfuryladenine

>  <Target> (595)
Others

>  <Form> (595)
free base

>  <CAS> (595)
525-79-1

>  <URL> (595)
http://selleckchem.com/products/Kinetin(6-Furfuryladenine).html

$$$$
L(+)-Rhamnose Monohydrate.cdx
csChFnd80/04182514562D

 12 11  0  0  0  0  0  0  0  0999 V2000
    1.3951    2.4207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0951    1.2082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4951    1.2082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1951    2.4207    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4951    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3976    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5903    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4472    0.5977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  6  0  0  0
  3  8  1  6  0  0  0
  2  9  1  6  0  0  0
  1 10  1  1  0  0  0
  4 11  1  0  0  0  0
M  END
>  <Mol_ID> (596)
598

>  <Formula> (596)
C6H14O6

>  <MolWeight> (596)
182.17176

>  <Cat> (596)
S2317

>  <Name> (596)
L-(+)-Rhamnose Monohydrate

>  <Synonyms> (596)
N/A

>  <Target> (596)
Others

>  <Form> (596)
Monohydrate

>  <CAS> (596)
10030-85-0

>  <URL> (596)
http://selleckchem.com/products/l-positive-rotation-rhamnose-monohydrate.html

$$$$
Luteolin.cdx
csChFnd80/04182514562D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 18 20  1  0  0  0  0
 17 21  1  0  0  0  0
M  END
>  <Mol_ID> (597)
599

>  <Formula> (597)
C15H10O6

>  <MolWeight> (597)
286.2363

>  <Cat> (597)
S2320

>  <Name> (597)
Luteolin

>  <Synonyms> (597)
Luteoline, Luteolol, Digitoflavone

>  <Target> (597)
ADC Cytotoxin,PDE

>  <Form> (597)
free base

>  <CAS> (597)
491-70-3

>  <URL> (597)
https://www.selleckchem.com/products/luteolin.html

$$$$
Magnolol.cdx
csChFnd80/04182514562D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.0951    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0879    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4879    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1854    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    6.0496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  3 16  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 12 20  1  0  0  0  0
M  END
>  <Mol_ID> (598)
600

>  <Formula> (598)
C18H18O2

>  <MolWeight> (598)
266.33432

>  <Cat> (598)
S2321

>  <Name> (598)
Magnolol

>  <Synonyms> (598)
NSC 293099

>  <Target> (598)
Fungal,NF-¦ÊB

>  <Form> (598)
free base

>  <CAS> (598)
528-43-8

>  <URL> (598)
http://selleckchem.com/products/Magnolol(2,2-Bichavicol).html

$$$$
Naringin.cdx
csChFnd80/04182514562D

 41 45  0  0  0  0  0  0  0  0999 V2000
    6.1009    9.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1009    7.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3134    7.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5258    7.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5258    9.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3134   10.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7382    7.2680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9507    7.9680    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9507    9.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7382   10.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1589    7.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7382   11.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1589    5.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3713    5.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5838    5.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5838    7.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3713    7.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3134   11.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7920    5.1728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    7.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    6.0580    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7927    6.0580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    4.8455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7927    3.6331    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1927    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8927    4.8455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8927    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9927    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2927    4.8455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9927    1.2082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3927    1.2082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0927    2.4207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3927    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6976    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    4.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4879    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  1  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
  6 18  1  0  0  0  0
 15 19  1  0  0  0  0
  2 20  1  0  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 25 27  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 26 30  1  6  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 29  1  0  0  0  0
 23 35  1  1  0  0  0
 32 36  1  1  0  0  0
 31 37  1  6  0  0  0
 34 38  1  6  0  0  0
 33 39  1  6  0  0  0
 24 40  1  6  0  0  0
 35 41  1  0  0  0  0
M  END
>  <Mol_ID> (599)
601

>  <Formula> (599)
C27H32O14

>  <MolWeight> (599)
580.53458

>  <Cat> (599)
S2329

>  <Name> (599)
Naringin

>  <Synonyms> (599)
Naringoside

>  <Target> (599)
P450 (e.g. CYP17)

>  <Form> (599)
free base

>  <CAS> (599)
10236-47-2

>  <URL> (599)
http://selleckchem.com/products/Naringin(Naringoside).html

$$$$
Oleanolic Acid.cdx
csChFnd80/04182514562D

 36 40  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.0124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.0124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    5.4124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4828    6.1124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    6.1124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9953    9.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3953    9.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    5.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    4.0197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    6.1124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.7124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.6124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 19 27  1  1  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
  2 30  1  1  0  0  0
  5 31  1  1  0  0  0
  9 32  1  1  0  0  0
 18 33  1  1  0  0  0
  4 34  1  6  0  0  0
 10 35  1  6  0  0  0
 11 36  1  6  0  0  0
M  END
>  <Mol_ID> (600)
602

>  <Formula> (600)
C30H48O3

>  <MolWeight> (600)
456.70032

>  <Cat> (600)
S2334

>  <Name> (600)
Oleanolic Acid

>  <Synonyms> (600)
Caryophyllin

>  <Target> (600)
Antiviral

>  <Form> (600)
free base

>  <CAS> (600)
508-02-1

>  <URL> (600)
http://selleckchem.com/products/Oleanolic-Acid(Caryophyllin).html

$$$$
Oridonin.cdx
csChFnd80/04182514562D

 28 32  0  0  0  0  0  0  0  0999 V2000
    2.5553    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5553    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7677    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9802    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9802    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7677    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3429    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3429    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5097    5.6673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1465    5.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219    6.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2724    6.8823    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9105    8.4019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4641    6.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7677    4.9000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1677    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1062    7.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6429    3.6876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6429    2.2876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5654    1.8101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5553    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3429    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1884    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7778    4.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8719    4.2146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2624    7.8722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6980    9.1019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  1  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  6 15  1  0  0  0  0
 15  9  1  0  0  0  0
  9  7  1  1  0  0  0
 15 16  1  0  0  0  0
 14 16  1  0  0  0  0
 11 17  2  0  0  0  0
 10 18  2  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  6  0  0  0
  1 21  1  6  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  5 24  1  1  0  0  0
  6 25  1  1  0  0  0
 25 26  1  0  0  0  0
  7 26  1  1  0  0  0
 12 27  1  6  0  0  0
 13 28  1  6  0  0  0
M  END
>  <Mol_ID> (601)
603

>  <Formula> (601)
C20H28O6

>  <MolWeight> (601)
364.43272

>  <Cat> (601)
S2335

>  <Name> (601)
Oridonin (NSC-250682)

>  <Synonyms> (601)
Isodonol, Rubescenin

>  <Target> (601)
Akt,Bacterial

>  <Form> (601)
free base

>  <CAS> (601)
28957-04-2

>  <URL> (601)
http://selleckchem.com/products/Oridonin(Isodonol).html

$$$$
OROTIC ACID.cdx
csChFnd80/04182514562D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  4  8  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
>  <Mol_ID> (602)
604

>  <Formula> (602)
C5H4N2O4

>  <MolWeight> (602)
156.09626

>  <Cat> (602)
S2336

>  <Name> (602)
Orotic acid (6-Carboxyuracil)

>  <Synonyms> (602)
N/A

>  <Target> (602)
Others

>  <Form> (602)
free base

>  <CAS> (602)
65-86-1

>  <URL> (602)
http://selleckchem.com/products/Orotic-acid(6-Carboxyuracil).html

$$$$
Osthole.cdx
csChFnd80/04182514562D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.4207    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
  9 18  2  0  0  0  0
M  END
>  <Mol_ID> (603)
605

>  <Formula> (603)
C15H16O3

>  <MolWeight> (603)
244.28574

>  <Cat> (603)
S2337

>  <Name> (603)
Osthole

>  <Synonyms> (603)
Osthol

>  <Target> (603)
Others

>  <Form> (603)
free base

>  <CAS> (603)
484-12-8

>  <URL> (603)
http://selleckchem.com/products/Osthole(Osthol).html

$$$$
Parthenolide.cdx
csChFnd80/04182514562D

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    3.4240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    3.4240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284    1.3546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3207    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    2.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2548    2.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0183    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5149    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  1  0  0  0
  5 14  1  0  0  0  0
 13 15  2  0  0  0  0
 12 16  2  0  0  0  0
  3 17  1  0  0  0  0
  4 17  1  1  0  0  0
  3 18  1  1  0  0  0
M  END
>  <Mol_ID> (604)
606

>  <Formula> (604)
C15H20O3

>  <MolWeight> (604)
248.3175

>  <Cat> (604)
S2341

>  <Name> (604)
(-)-Parthenolide

>  <Synonyms> (604)
N/A

>  <Target> (604)
HDAC,MDM2/MDMX,NF-¦ÊB,p53

>  <Form> (604)
free base

>  <CAS> (604)
20554-84-1

>  <URL> (604)
http://selleckchem.com/products/Parthenolide((-)-Parthenolide).html

$$$$
Piperine.cdx
csChFnd80/04182514562D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8539    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 17  1  0  0  0  0
  7 21  2  0  0  0  0
M  END
>  <Mol_ID> (605)
607

>  <Formula> (605)
C17H19NO3

>  <MolWeight> (605)
285.33766

>  <Cat> (605)
S2344

>  <Name> (605)
Piperine

>  <Synonyms> (605)
1-Piperoylpiperidine

>  <Target> (605)
P450 (e.g. CYP17)

>  <Form> (605)
free base

>  <CAS> (605)
94-62-2

>  <URL> (605)
http://selleckchem.com/products/Piperine(1-Piperoylpiperidine).html

$$$$
Puerarin.cdx
csChFnd80/04182514562D

 31 34  0  0  0  0  0  0  0  0999 V2000
    7.6700    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3892    3.5641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7890    3.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4697    4.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7504    6.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3506    5.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2702    4.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5896    3.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3088    2.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7086    2.3407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1946    3.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5535    5.9399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8646    4.8320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5058    2.3894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4754    4.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0756    4.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3950    3.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1142    2.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5140    2.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9056    2.4117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.4305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6347    1.2166    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0343    1.2166    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7048    2.4117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0343    3.6069    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6347    3.6069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0999    2.4117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9518    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7393    4.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7393    0.0127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0492    6.0233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  8 11  1  0  0  0  0
  7 12  2  0  0  0  0
  4 13  1  0  0  0  0
  3 14  1  0  0  0  0
 11 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 11  1  0  0  0  0
 20 14  1  6  0  0  0
 17 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 20  1  0  0  0  0
 24 27  1  1  0  0  0
 22 28  1  1  0  0  0
 25 29  1  6  0  0  0
 23 30  1  6  0  0  0
 29 31  1  0  0  0  0
M  END
>  <Mol_ID> (606)
608

>  <Formula> (606)
C21H20O10

>  <MolWeight> (606)
432.3775

>  <Cat> (606)
S2346

>  <Name> (606)
Puerarin

>  <Synonyms> (606)
Kakonein

>  <Target> (606)
5-HT Receptor

>  <Form> (606)
free base

>  <CAS> (606)
3681-99-0

>  <URL> (606)
http://selleckchem.com/products/Puerarin(Kakonein).html

$$$$
Quercetin dihydrate.cdx
csChFnd80/04182514562D

 24 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1496    3.8440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7497    3.8440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (607)
609

>  <Formula> (607)
C15H14O9

>  <MolWeight> (607)
338.26626

>  <Cat> (607)
S2347

>  <Name> (607)
Quercetin Dihydrate

>  <Synonyms> (607)
Sophoretin

>  <Target> (607)
PI3K,Sirtuin

>  <Form> (607)
Dihydrate

>  <CAS> (607)
6151-25-3

>  <URL> (607)
http://selleckchem.com/products/Quercetin-dihydrate(Sophoretin).html

$$$$
Rutin DAB10.cdx
csChFnd80/04182514562D

 43 47  0  0  0  0  0  0  0  0999 V2000
    7.2620    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   11.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   11.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   11.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   11.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   13.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   13.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   13.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4744    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6869    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6869    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4744    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    9.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    7.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    7.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    9.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075   11.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   15.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4744    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
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 10  5  1  0  0  0  0
 11 12  1  0  0  0  0
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 14 15  1  0  0  0  0
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 13 17  1  1  0  0  0
 17 18  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
  2 25  1  0  0  0  0
  1 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 28 32  1  0  0  0  0
 29 33  1  0  0  0  0
  3 34  2  0  0  0  0
  7 35  1  0  0  0  0
  9 36  1  0  0  0  0
 11 25  1  1  0  0  0
 15 37  1  1  0  0  0
 22 38  1  1  0  0  0
 21 39  1  6  0  0  0
 23 40  1  6  0  0  0
 24 41  1  6  0  0  0
 14 42  1  6  0  0  0
 16 43  1  6  0  0  0
M  END
>  <Mol_ID> (608)
610

>  <Formula> (608)
C27H30O16

>  <MolWeight> (608)
610.5175

>  <Cat> (608)
S2350

>  <Name> (608)
Rutin

>  <Synonyms> (608)
Rutoside

>  <Target> (608)
ADC Cytotoxin,Immunology & Inflammation related

>  <Form> (608)
free base

>  <CAS> (608)
153-18-4

>  <URL> (608)
http://selleckchem.com/products/Rutin(Rutoside).html

$$$$
Dihydromyricetin.cdx
csChFnd80/04182514562D

 23 25  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  1  0  0  0
  9 15  1  6  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
 17 23  1  0  0  0  0
M  END
>  <Mol_ID> (609)
611

>  <Formula> (609)
C15H12O8

>  <MolWeight> (609)
320.25098

>  <Cat> (609)
S2399

>  <Name> (609)
Dihydromyricetin

>  <Synonyms> (609)
Ampeloptin

>  <Target> (609)
GABA Receptor,ROS

>  <Form> (609)
free base

>  <CAS> (609)
27200-12-0

>  <URL> (609)
http://selleckchem.com/products/Dihydromyricetin-Ampeloptin.html

$$$$
Isoliquiritigenin.cdx
csChFnd80/04182514562D

 19 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
M  END
>  <Mol_ID> (610)
612

>  <Formula> (610)
C15H12O4

>  <MolWeight> (610)
256.25338

>  <Cat> (610)
S2404

>  <Name> (610)
Isoliquiritigenin

>  <Synonyms> (610)
N/A

>  <Target> (610)
Aldose Reductase

>  <Form> (610)
free base

>  <CAS> (610)
961-29-5

>  <URL> (610)
http://selleckchem.com/products/Isoliquiritigenin.html

$$$$
Curcumol.cdx
csChFnd80/04182514562D

 18 20  0  0  0  0  0  0  0  0999 V2000
    1.2570    4.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2570    3.2741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3515    2.4012    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7164    2.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3239    3.9741    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7164    5.2355    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3515    5.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0886    2.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4610    1.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8596    1.1533    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    5.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7190    3.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4166    2.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4166    5.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5863    6.3262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0445    3.9741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7265    4.2455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  1  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  3  1  0  0  0  0
  1 11  2  0  0  0  0
 10 12  1  1  0  0  0
  5 13  1  6  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  6 16  1  0  0  0  0
  2 17  1  6  0  0  0
  6 18  1  1  0  0  0
  3 18  1  1  0  0  0
M  END
>  <Mol_ID> (611)
613

>  <Formula> (611)
C15H24O2

>  <MolWeight> (611)
236.34986

>  <Cat> (611)
S2407

>  <Name> (611)
Curcumol

>  <Synonyms> (611)
N/A

>  <Target> (611)
JAK

>  <Form> (611)
free base

>  <CAS> (611)
4871-97-0

>  <URL> (611)
http://selleckchem.com/products/Curcumol.html

$$$$
Amantadine HCl.cdx
csChFnd80/04182514562D

 12 13  0  0  0  0  0  0  0  0999 V2000
    0.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461    0.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7004    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4006    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0543    0.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4006    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0523    2.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461    1.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0523    4.3748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4136    2.3841    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9  8  1  0  0  0  0
  3 10  1  0  0  0  0
 10  9  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (612)
614

>  <Formula> (612)
C10H18ClN

>  <MolWeight> (612)
187.70962

>  <Cat> (612)
S2451

>  <Name> (612)
Amantadine HCl

>  <Synonyms> (612)
1-adamantanamine HCl

>  <Target> (612)
Dopamine Receptor

>  <Form> (612)
Hydrochloride

>  <CAS> (612)
665-66-7

>  <URL> (612)
http://selleckchem.com/products/Amantadine-hydrochloride(Symmetrel).html

$$$$
Amfebutamone HCl.cdx
csChFnd80/04182514562D

 17 16  0  0  0  0  0  0  0  0999 V2000
    6.0496    3.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    1.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    3.9642    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.3594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.2667    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6331    1.8715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.9642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    3.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5344    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (613)
615

>  <Formula> (613)
C13H19Cl2NO

>  <MolWeight> (613)
276.20206

>  <Cat> (613)
S2452

>  <Name> (613)
Amfebutamone (Bupropion) HCl

>  <Synonyms> (613)
Wellbutrin

>  <Target> (613)
AChR,Dopamine Receptor

>  <Form> (613)
Hydrochloride

>  <CAS> (613)
31677-93-7

>  <URL> (613)
http://selleckchem.com/products/Amfebutamone-hydrochloride(Bupropion).html

$$$$
Bupivacaine hydrochloride.cdx
csChFnd80/04182514562D

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.8431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.4455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.4455    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    2.3528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.7455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    1.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    1.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7181    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 11  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (614)
616

>  <Formula> (614)
C18H29ClN2O

>  <MolWeight> (614)
324.88866

>  <Cat> (614)
S2454

>  <Name> (614)
Bupivacaine HCl

>  <Synonyms> (614)
N/A

>  <Target> (614)
Sodium Channel

>  <Form> (614)
Hydrochloride

>  <CAS> (614)
18010-40-7

>  <URL> (614)
http://selleckchem.com/products/Bupivacaine-hydrochloride(Marcain).html

$$$$
Carbamyl-beta-methylcholine chloride.cdx
csChFnd80/04182514562D

 12 10  0  0  0  0  0  0  0  0999 V2000
    1.2167    2.9122    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4333    3.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.9146    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8582    3.6146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.6146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    1.5146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    1.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    3.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4529    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  3  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
M  END
>  <Mol_ID> (615)
617

>  <Formula> (615)
C7H17ClN2O2

>  <MolWeight> (615)
196.67508

>  <Cat> (615)
S2455

>  <Name> (615)
Bethanechol chloride

>  <Synonyms> (615)
Myocholine,Urecholine

>  <Target> (615)
AChR

>  <Form> (615)
quaternary-N Chloride salt

>  <CAS> (615)
590-63-6

>  <URL> (615)
http://selleckchem.com/products/Carbamyl-beta-methylcholine-chloride(Bethanechol-chloride).html

$$$$
Chlorpromazine HCl.cdx
csChFnd80/04182514562D

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7452    6.2563    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 13 21  1  0  0  0  0
M  END
>  <Mol_ID> (616)
618

>  <Formula> (616)
C17H20Cl2N2S

>  <MolWeight> (616)
355.3251

>  <Cat> (616)
S2456

>  <Name> (616)
Chlorpromazine HCl

>  <Synonyms> (616)
Sonazine

>  <Target> (616)
Dopamine Receptor,Potassium Channel

>  <Form> (616)
Hydrochloride

>  <CAS> (616)
69-09-0

>  <URL> (616)
http://selleckchem.com/products/Chlorpromazine-hydrochloride(Sonazine).html

$$$$
Clonidine HCl.cdx
csChFnd80/04182514562D

 15 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7118    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.3142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.5191    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    2.2243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3571    1.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    3.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1203    4.1861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7333    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  2  0  0  0  0
M  END
>  <Mol_ID> (617)
619

>  <Formula> (617)
C9H10Cl3N3

>  <MolWeight> (617)
266.5548

>  <Cat> (617)
S2458

>  <Name> (617)
Clonidine HCl

>  <Synonyms> (617)
Kapvay

>  <Target> (617)
Adrenergic Receptor,Autophagy

>  <Form> (617)
Hydrochloride

>  <CAS> (617)
4205-91-8

>  <URL> (617)
http://selleckchem.com/products/Clonidine-hydrochloride(Catapres).html

$$$$
Clozapine.cdx
csChFnd80/04182514562D

 23 26  0  0  0  0  0  0  0  0999 V2000
    5.2701    0.3448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5315    0.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8430    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9701    3.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5701    3.4117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6972    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0088    0.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3594    2.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3332    1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6447    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9825    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5577    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8956    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2071    1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1808    2.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1888    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.5754    4.6687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9715    4.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5790    6.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7903    7.1914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3942    7.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7868    5.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3957    8.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  1  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  3  1  0  0  0  0
  9 16  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (618)
620

>  <Formula> (618)
C18H19ClN4

>  <MolWeight> (618)
326.82326

>  <Cat> (618)
S2459

>  <Name> (618)
Clozapine

>  <Synonyms> (618)
HF 1854, LX 100-129

>  <Target> (618)
5-HT Receptor

>  <Form> (618)
free base

>  <CAS> (618)
5786-21-0

>  <URL> (618)
http://selleckchem.com/products/Clozapine(Clozaril).html

$$$$
Domperidone.cdx
csChFnd80/04182514562D

 30 34  0  0  0  0  0  0  0  0999 V2000
    5.2260    1.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4384    2.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6467    1.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8549    2.1944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0178    2.1920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8714    3.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5020    3.8754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0673    1.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2798    2.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2798    3.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0673    4.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8549    3.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4880    4.2920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7670    3.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7037    4.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0037    5.9754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6343    5.6843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1996    2.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5690    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5058    3.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0731    4.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9082    4.5178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5975    6.6178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8704    2.8503    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18  4  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 21  1  0  0  0  0
  6 28  2  0  0  0  0
 23 29  2  0  0  0  0
 26 30  1  0  0  0  0
M  END
>  <Mol_ID> (619)
621

>  <Formula> (619)
C22H24ClN5O2

>  <MolWeight> (619)
425.91126

>  <Cat> (619)
S2461

>  <Name> (619)
Domperidone

>  <Synonyms> (619)
N/A

>  <Target> (619)
Dopamine Receptor

>  <Form> (619)
free base

>  <CAS> (619)
57808-66-9

>  <URL> (619)
http://selleckchem.com/products/Domperidone(Motilium).html

$$$$
Estriol.cdx
csChFnd80/04182514562D

 24 27  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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M  END
>  <Mol_ID> (620)
622

>  <Formula> (620)
C18H24O3

>  <MolWeight> (620)
288.38136

>  <Cat> (620)
S2466

>  <Name> (620)
Estriol

>  <Synonyms> (620)
NSC-12169

>  <Target> (620)
Estrogen/progestogen Receptor

>  <Form> (620)
free base

>  <CAS> (620)
50-27-1

>  <URL> (620)
http://selleckchem.com/products/Estriol(Oestriol).html

$$$$
Famciclovir.cdx
csChFnd80/04182514562D

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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 21 23  2  0  0  0  0
M  END
>  <Mol_ID> (621)
623

>  <Formula> (621)
C14H19N5O4

>  <MolWeight> (621)
321.33176

>  <Cat> (621)
S2467

>  <Name> (621)
Famciclovir

>  <Synonyms> (621)
BRL-42810

>  <Target> (621)
Antiviral

>  <Form> (621)
free base

>  <CAS> (621)
104227-87-4

>  <URL> (621)
http://selleckchem.com/products/Famciclovir(Famvir).html

$$$$
Hexestrol.cdx
csChFnd80/04182514562D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    9.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (622)
624

>  <Formula> (622)
C18H22O2

>  <MolWeight> (622)
270.36608

>  <Cat> (622)
S2473

>  <Name> (622)
Hexestrol

>  <Synonyms> (622)
Bibenzyl

>  <Target> (622)
Estrogen/progestogen Receptor

>  <Form> (622)
free base

>  <CAS> (622)
84-16-2

>  <URL> (622)
http://selleckchem.com/products/Hexestrol(Bibenzyl).html

$$$$
Imatinib.cdx
csChFnd80/04182514562D

 37 41  0  0  0  0  0  0  0  0999 V2000
    4.8371   10.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    8.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   10.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   11.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6826    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    8.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 14  7  1  0  0  0  0
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 19  9  1  0  0  0  0
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 33 34  1  0  0  0  0
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 36 31  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
>  <Mol_ID> (623)
625

>  <Formula> (623)
C29H31N7O

>  <MolWeight> (623)
493.60274

>  <Cat> (623)
S2475

>  <Name> (623)
Imatinib (STI571)

>  <Synonyms> (623)
STI571,Gleevec, Glivec, CGP057148B

>  <Target> (623)
Autophagy,Bcr-Abl,c-Kit,PDGFR

>  <Form> (623)
free base

>  <CAS> (623)
152459-95-5

>  <URL> (623)
http://selleckchem.com/products/Imatinib(STI571).html

$$$$
Lincomycin  HCl.cdx
csChFnd80/04182514562D

 29 29  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.8417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (624)
626

>  <Formula> (624)
C18H35ClN2O6S

>  <MolWeight> (624)
442.9983

>  <Cat> (624)
S2479

>  <Name> (624)
Lincomycin HCl

>  <Synonyms> (624)
Lincocin, NSC 70731,U10149A

>  <Target> (624)
Antibiotics for Mammalian Cell Culture,Anti-infection

>  <Form> (624)
Hydrochloride

>  <CAS> (624)
859-18-7

>  <URL> (624)
http://selleckchem.com/products/Lincomycin-hydrochloride(Lincocin).html

$$$$
Loperamide HCl.cdx
csChFnd80/04182514562D

 35 37  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1033    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2373    5.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5227    7.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1555    0.6854    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  2  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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  8 14  1  0  0  0  0
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 20 22  1  0  0  0  0
 17 23  1  0  0  0  0
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M  END
>  <Mol_ID> (625)
627

>  <Formula> (625)
C29H34Cl2N2O2

>  <MolWeight> (625)
513.49846

>  <Cat> (625)
S2480

>  <Name> (625)
Loperamide HCl

>  <Synonyms> (625)
ADL 2-1294,R-18553 hydrochloride

>  <Target> (625)
Autophagy,Opioid Receptor

>  <Form> (625)
Hydrochloride

>  <CAS> (625)
34552-83-5

>  <URL> (625)
http://selleckchem.com/products/Loperamide-hydrochloride.html

$$$$
Manidipine.cdx
csChFnd80/04182514562D

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    3.6289    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (626)
628

>  <Formula> (626)
C35H38N4O6

>  <MolWeight> (626)
610.69942

>  <Cat> (626)
S2481

>  <Name> (626)
Manidipine

>  <Synonyms> (626)
CV-4093,(¡À)-Manidipine

>  <Target> (626)
Calcium Channel

>  <Form> (626)
free base

>  <CAS> (626)
89226-50-6

>  <URL> (626)
http://selleckchem.com/products/Manidipine(Manyper).html

$$$$
PCI-32765.cdx
csChFnd80/04182514562D

 33 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (627)
629

>  <Formula> (627)
C25H24N6O2

>  <MolWeight> (627)
440.49706

>  <Cat> (627)
S2680

>  <Name> (627)
Ibrutinib (PCI-32765)

>  <Synonyms> (627)
PCI-32765,Imbruvica

>  <Target> (627)
BTK,Target Protein Ligand

>  <Form> (627)
free base

>  <CAS> (627)
936563-96-1

>  <URL> (627)
http://selleckchem.com/products/pci-32765.html

$$$$
TAK-901.cdx
csChFnd80/04182514562D

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Aurora Kinase

>  <Form> (628)
free base

>  <CAS> (628)
934541-31-8

>  <URL> (628)
http://selleckchem.com/products/tak-901.html

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>  <Synonyms> (629)
N/A

>  <Target> (629)
c-RET,FLT3,JAK

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free base

>  <CAS> (629)
936091-14-4

>  <URL> (629)
http://selleckchem.com/products/tg101209.html

$$$$
WAY362450.cdx
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Turofexorate Isopropyl (XL335)

>  <Synonyms> (630)
Fxr 450

>  <Target> (630)
FXR

>  <Form> (630)
free base

>  <CAS> (630)
629664-81-9

>  <URL> (630)
http://selleckchem.com/products/way-362450.html

$$$$
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Aurora Kinase

>  <Form> (631)
free base

>  <CAS> (631)
945595-80-2

>  <URL> (631)
http://selleckchem.com/products/amg-900.html

$$$$
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    3.6289    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0538    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4744    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.9927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3200    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5282    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5324   12.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200   13.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075   12.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075   11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9531    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9531    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1765    6.6427    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.7766    6.6427    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 27  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 34  1  0  0  0  0
 35 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 35  1  0  0  0  0
M  END
>  <Mol_ID> (632)
634

>  <Formula> (632)
C35H40Cl2N4O6

>  <MolWeight> (632)
683.6213

>  <Cat> (632)
S2482

>  <Name> (632)
Manidipine 2HCl

>  <Synonyms> (632)
CV-4093

>  <Target> (632)
Calcium Channel

>  <Form> (632)
Dihydrochloride

>  <CAS> (632)
89226-75-5

>  <URL> (632)
http://selleckchem.com/products/Manidipine-dihydrochloride(CV-4093).html

$$$$
Milrinone.cdx
csChFnd80/04182514562D

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4718    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  8 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 15 16  3  0  0  0  0
M  END
>  <Mol_ID> (633)
635

>  <Formula> (633)
C12H9N3O

>  <MolWeight> (633)
211.21936

>  <Cat> (633)
S2484

>  <Name> (633)
Milrinone

>  <Synonyms> (633)
Win 47203,Primacor

>  <Target> (633)
PDE

>  <Form> (633)
free base

>  <CAS> (633)
78415-72-2

>  <URL> (633)
http://selleckchem.com/products/Milrinone(Primacor).html

$$$$

csChFnd80/04182514562D

 34 34  0  0  0  0  0  0  0  0999 V2000
    2.8002   -5.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8002   -7.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169   -7.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2335   -7.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2335   -5.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169   -4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4502   -7.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6668   -7.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6668   -5.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4502   -4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8835   -7.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1002   -7.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1002   -5.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8835   -4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169   -3.5003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169   -9.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4502   -3.5003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4502   -9.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8835   -9.1100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0959   -2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3084   -3.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5208   -2.8002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7332   -3.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9457   -2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1581   -3.5003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0959   -9.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3084   -9.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5208   -9.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7332   -9.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9457   -9.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1581   -9.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8586   -4.1267    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.4538   -4.1267    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  6 15  1  0  0  0  0
  3 16  1  0  0  0  0
 10 17  2  0  0  0  0
  7 18  2  0  0  0  0
 14 19  1  0  0  0  0
 11 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (634)
636

>  <Formula> (634)
C22H30Cl2N4O6

>  <MolWeight> (634)
517.4028

>  <Cat> (634)
S2485

>  <Name> (634)
Mitoxantrone (NSC-301739)?2HCl

>  <Synonyms> (634)
NSC-301739 2HCl

>  <Target> (634)
Apoptosis related,COVID-19,PKC,Topoisomerase

>  <Form> (634)
Dihydrochloride

>  <CAS> (634)
70476-82-3

>  <URL> (634)
http://selleckchem.com/products/Mitoxantrone-Hydrochloride.html

$$$$
Mycophenolic acid.cdx
csChFnd80/04182514562D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.1544    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3918    5.2546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4206    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8412    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8412    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0495    4.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13  5  1  0  0  0  0
  7 14  2  0  0  0  0
  6 15  1  0  0  0  0
  3 16  1  0  0  0  0
 12 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (635)
637

>  <Formula> (635)
C17H20O6

>  <MolWeight> (635)
320.3371

>  <Cat> (635)
S2487

>  <Name> (635)
Mycophenolic acid

>  <Synonyms> (635)
Mycophenolate, RS-61443

>  <Target> (635)
Antineoplastic and Immunosuppressive Antibiotics,Dehydrogenase,Selection Antibiotics for Transfected Cell

>  <Form> (635)
free base

>  <CAS> (635)
24280-93-1

>  <URL> (635)
http://selleckchem.com/products/Mycophenolic-acid(Mycophenolate).html

$$$$
nateglinide.cdx
csChFnd80/04182514562D

 23 24  0  0  0  0  0  0  0  0999 V2000
   10.8909    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6784    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6784    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  6  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  1  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  1  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 15 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 15  1  0  0  0  0
M  END
>  <Mol_ID> (636)
638

>  <Formula> (636)
C19H27NO3

>  <MolWeight> (636)
317.42258

>  <Cat> (636)
S2489

>  <Name> (636)
Nateglinide

>  <Synonyms> (636)
Starlix,A-4166,SDZ DJN 608

>  <Target> (636)
Potassium Channel

>  <Form> (636)
free base

>  <CAS> (636)
105816-04-4

>  <URL> (636)
http://selleckchem.com/products/Nateglinide(Starlix).html

$$$$
Nitrendipine.cdx
csChFnd80/04182514562D

 26 27  0  0  0  0  0  0  0  0999 V2000
    4.8413    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.9927    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.4744    8.3879    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.6827    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 20  1  0  0  0  0
 11 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
>  <Mol_ID> (637)
639

>  <Formula> (637)
C18H20N2O6

>  <MolWeight> (637)
360.3612

>  <Cat> (637)
S2491

>  <Name> (637)
Nitrendipine

>  <Synonyms> (637)
Bayotensin

>  <Target> (637)
Autophagy,Calcium Channel

>  <Form> (637)
free base

>  <CAS> (637)
39562-70-4

>  <URL> (637)
http://selleckchem.com/products/Nitrendipine.html

$$$$
Olanzapine.cdx
csChFnd80/04182514562D

 22 25  0  0  0  0  0  0  0  0999 V2000
    3.9370    0.3448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    0.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    3.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    3.4117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    0.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    2.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4001    0.2342    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4544    1.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9042    2.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8146    0.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2423    4.6687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6384    4.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2458    6.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4572    7.1914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0611    7.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4536    5.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0625    8.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  1  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  3  1  0  0  0  0
 13 15  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (638)
640

>  <Formula> (638)
C17H20N4S

>  <MolWeight> (638)
312.4325

>  <Cat> (638)
S2493

>  <Name> (638)
Olanzapine

>  <Synonyms> (638)
LY170053,Zyprexa, Zalasta, Zolafren, Olzapin, Oferta, Zypadhera

>  <Target> (638)
5-HT Receptor,Dopamine Receptor

>  <Form> (638)
free base

>  <CAS> (638)
132539-06-1

>  <URL> (638)
http://selleckchem.com/products/Olanzapine(Zyprexa).html

$$$$
Olopatadine HCl.cdx
csChFnd80/04182514562D

 26 27  0  0  0  0  0  0  0  0999 V2000
    3.9370    5.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9370    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    6.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    7.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    8.6523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    8.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    7.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    6.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    7.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    5.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    5.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2246    5.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5624    5.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8739    7.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8476    7.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1452    3.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1452    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3534    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3534    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5616    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5851    4.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9183    5.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9410    4.1666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2287    6.4757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7551    0.3500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  1  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  8  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  4  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (639)
641

>  <Formula> (639)
C21H24ClNO3

>  <MolWeight> (639)
373.87316

>  <Cat> (639)
S2494

>  <Name> (639)
Olopatadine HCl

>  <Synonyms> (639)
ALO4943A,KW4679

>  <Target> (639)
Histamine Receptor

>  <Form> (639)
Hydrochloride

>  <CAS> (639)
140462-76-6

>  <URL> (639)
http://selleckchem.com/products/Olopatadine-hydrochloride(Opatanol).html

$$$$
Ozagrel.cdx
csChFnd80/04182514562D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.6322    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4735    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8900    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    2.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.3834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    0.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
M  END
>  <Mol_ID> (640)
642

>  <Formula> (640)
C13H12N2O2

>  <MolWeight> (640)
228.24658

>  <Cat> (640)
S2496

>  <Name> (640)
Ozagrel

>  <Synonyms> (640)
OKY-046

>  <Target> (640)
P450 (e.g. CYP17),Prostaglandin Receptor

>  <Form> (640)
free base

>  <CAS> (640)
82571-53-7

>  <URL> (640)
http://selleckchem.com/products/Ozagrel.html

$$$$
Pancuronium bromide.cdx
csChFnd80/04182514562D

 47 50  0  0  0  0  0  0  0  0999 V2000
    3.6331    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.7951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.8951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6953    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6953    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0268    4.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8497    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0268    6.7278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.8927    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    5.5951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4579    8.0546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2448    5.5951    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (641)
643

>  <Formula> (641)
C35H60Br2N2O4

>  <MolWeight> (641)
732.6699

>  <Cat> (641)
S2497

>  <Name> (641)
Pancuronium dibromide

>  <Synonyms> (641)
Pavulon

>  <Target> (641)
AChR

>  <Form> (641)
di-quaternary-N bromide salt

>  <CAS> (641)
15500-66-0

>  <URL> (641)
http://selleckchem.com/products/Pancuronium-bromide(Pavulon).html

$$$$
GSK2126458.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (642)
644

>  <Formula> (642)
C25H17F2N5O3S

>  <MolWeight> (642)
505.4959864

>  <Cat> (642)
S2658

>  <Name> (642)
Omipalisib (GSK2126458)

>  <Synonyms> (642)
GSK458

>  <Target> (642)
Autophagy,mTOR,PI3K

>  <Form> (642)
free base

>  <CAS> (642)
1086062-66-9

>  <URL> (642)
http://selleckchem.com/products/gsk2126458.html

$$$$
Quinine hydrochloride dihydrate.cdx
csChFnd80/04182514562D

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 10  4  1  0  0  0  0
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M  END
>  <Mol_ID> (643)
645

>  <Formula> (643)
C20H29ClN2O4

>  <MolWeight> (643)
396.90826

>  <Cat> (643)
S2502

>  <Name> (643)
Quinine HCl Dihydrate

>  <Synonyms> (643)
N/A

>  <Target> (643)
Potassium Channel

>  <Form> (643)
Hydrochloride dihydrate

>  <CAS> (643)
6119-47-7

>  <URL> (643)
http://selleckchem.com/products/Quinine-hydrochloride-dihydrate.html

$$$$
Racecadotril.cdx
csChFnd80/04182514562D

 27 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  8  9  1  0  0  0  0
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 10 12  1  0  0  0  0
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M  END
>  <Mol_ID> (644)
646

>  <Formula> (644)
C21H23NO4S

>  <MolWeight> (644)
385.47662

>  <Cat> (644)
S2503

>  <Name> (644)
Racecadotril

>  <Synonyms> (644)
Acetorphan

>  <Target> (644)
Opioid Receptor

>  <Form> (644)
free base

>  <CAS> (644)
81110-73-8

>  <URL> (644)
http://selleckchem.com/products/Racecadotril(Acetorphan).html

$$$$
Ribavirin.cdx
csChFnd80/04182514562D

 17 18  0  0  0  0  0  0  0  0999 V2000
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    1.9550    2.4051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8917    1.3647    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1707    1.9341    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0244    3.3264    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5675    2.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0612    4.2599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3789    1.2365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6017    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4306    3.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1306    5.1813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1938    6.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9148    5.6523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4838    7.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8107    8.0175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4471    8.5199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  1  0  0  0
  5  7  1  1  0  0  0
  4  8  1  6  0  0  0
  3  9  1  6  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  7  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  6 17  1  0  0  0  0
M  END
>  <Mol_ID> (645)
647

>  <Formula> (645)
C8H12N4O5

>  <MolWeight> (645)
244.20468

>  <Cat> (645)
S2504

>  <Name> (645)
Ribavirin (ICN-1229)

>  <Synonyms> (645)
NSC-163039, RTCA, Tribavirin

>  <Target> (645)
Antiviral

>  <Form> (645)
free base

>  <CAS> (645)
36791-04-5

>  <URL> (645)
http://selleckchem.com/products/Ribavirin(Copegus).html

$$$$
Rosiglitazone maleate.cdx
csChFnd80/04182514562D

 33 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.6958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.6933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    5.9958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    5.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    8.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    8.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    8.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    8.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    8.0933    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.4537    6.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8231    6.4099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5231    7.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5863    8.6628    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.9106    7.7682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4169    5.7675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3999    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0999    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4999    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1999    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4999    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0999    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0048    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5951    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 22 24  2  0  0  0  0
 20 25  2  0  0  0  0
 26 27  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 26 32  1  0  0  0  0
 29 33  2  0  0  0  0
M  END
>  <Mol_ID> (646)
648

>  <Formula> (646)
C22H23N3O7S

>  <MolWeight> (646)
473.49892

>  <Cat> (646)
S2505

>  <Name> (646)
Rosiglitazone (BRL-49653) maleate

>  <Synonyms> (646)
BRL-49653C

>  <Target> (646)
Autophagy,Ferroptosis,PPAR,TRP Channel

>  <Form> (646)
Maleate

>  <CAS> (646)
155141-29-0

>  <URL> (646)
http://selleckchem.com/products/Rosiglitazone-maleate.html

$$$$
Scopolamine hydrobromide.cdx
csChFnd80/04182514562D

 27 29  0  0  0  0  0  0  0  0999 V2000
    6.0387    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0387    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2470    2.0976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8305    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4552    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2470    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4552    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6676    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8801    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8801    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6676    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4552    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0998    5.4492    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7970    4.9375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3953    6.2032    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6783    6.7619    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0998    8.2131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9638    6.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4076    4.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6638    4.9957    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6683    7.7519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6953    7.4157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0970    3.7251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7375    9.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1065    4.0541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5340    6.9076    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  1  0  0  0
  6  7  1  0  0  0  0
  5  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  5  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 13 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
 20  1  1  6  0  0  0
 16 21  1  6  0  0  0
 15 22  1  6  0  0  0
 14 23  1  6  0  0  0
 15 24  1  0  0  0  0
 24 14  1  0  0  0  0
 17 25  1  0  0  0  0
 13 26  1  1  0  0  0
M  END
>  <Mol_ID> (647)
649

>  <Formula> (647)
C17H22BrNO4

>  <MolWeight> (647)
384.26488

>  <Cat> (647)
S2508

>  <Name> (647)
Scopolamine (LSM-4015) HBr

>  <Synonyms> (647)
LSM-4015,NSC 61806,(-)-Scopolamine hydrobromide, Hyoscine hydrobromide, Scopine hydrobromide

>  <Target> (647)
AChR

>  <Form> (647)
Hydrobromide

>  <CAS> (647)
114-49-8

>  <URL> (647)
http://selleckchem.com/products/Scopolamine-hydrobromide.html

$$$$
Sotalol HCl.cdx
csChFnd80/04182514562D

 19 18  0  0  0  0  0  0  0  0999 V2000
    5.5878    3.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2878    2.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6878    2.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3878    3.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6878    5.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2878    5.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7878    3.9958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4878    2.7834    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.1878    1.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2754    2.0834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7003    3.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    3.9958    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4951    2.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    2.7876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    1.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    0.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    5.2041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7185    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
>  <Mol_ID> (648)
650

>  <Formula> (648)
C12H21ClN2O3S

>  <MolWeight> (648)
308.82474

>  <Cat> (648)
S2509

>  <Name> (648)
Sotalol HCl

>  <Synonyms> (648)
MJ-1999

>  <Target> (648)
Adrenergic Receptor

>  <Form> (648)
Hydrochloride

>  <CAS> (648)
959-24-0

>  <URL> (648)
http://selleckchem.com/products/Sotalol-hydrochloride(Betapace).html

$$$$
Spectinomycin  HCl.cdx
csChFnd80/04182514562D

 28 28  0  0  0  0  0  0  0  0999 V2000
    2.4165    6.2417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4165    4.8417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    4.1417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    4.8417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    6.2417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    6.9417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538    4.1417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.8417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    6.2417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    6.9417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.2417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4786    6.9417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.7465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    7.6417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.7417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.3368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.6417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1496    4.2313    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7497    4.2313    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 11 15  2  0  0  0  0
  9 16  1  1  0  0  0
  8 17  1  1  0  0  0
  3 18  1  1  0  0  0
  2 19  1  1  0  0  0
  1 20  1  1  0  0  0
  6 21  1  6  0  0  0
  5 22  1  6  0  0  0
 13 23  1  6  0  0  0
  4 24  1  1  0  0  0
 20 25  1  0  0  0  0
 18 26  1  0  0  0  0
M  END
>  <Mol_ID> (649)
651

>  <Formula> (649)
C14H26Cl2N2O7

>  <MolWeight> (649)
405.27144

>  <Cat> (649)
S2510

>  <Name> (649)
Spectinomycin 2HCl

>  <Synonyms> (649)
Actinospectacin

>  <Target> (649)
Antibiotics,Antibiotics for Mammalian Cell Culture,Selection Antibiotics for Transfected Cell

>  <Form> (649)
dihydrochloride

>  <CAS> (649)
21736-83-4

>  <URL> (649)
http://selleckchem.com/products/Spectinomycin-hydrochloride.html

$$$$
Sulfadoxine.cdx
csChFnd80/04182514562D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.4976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1438    4.0058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    1.5851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (650)
652

>  <Formula> (650)
C12H14N4O4S

>  <MolWeight> (650)
310.32896

>  <Cat> (650)
S2511

>  <Name> (650)
Sulfadoxine

>  <Synonyms> (650)
Sulphadoxine

>  <Target> (650)
Anti-infection

>  <Form> (650)
free base

>  <CAS> (650)
2447-57-6

>  <URL> (650)
http://selleckchem.com/products/Sulfadoxine(Sulphadoxine).html

$$$$
Terbinafine hydrochloride.cdx
csChFnd80/04182514562D

 23 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.2521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    3.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    3.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    3.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    3.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    3.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5114    3.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    1.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    2.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7389    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  4  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  3  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
>  <Mol_ID> (651)
653

>  <Formula> (651)
C21H26ClN

>  <MolWeight> (651)
327.89084

>  <Cat> (651)
S2557

>  <Name> (651)
Terbinafine HCl

>  <Synonyms> (651)
KWD 201,KWD 2019,TDT 067 hydrochloride

>  <Target> (651)
Fungal

>  <Form> (651)
Hydrochloride

>  <CAS> (651)
78628-80-5

>  <URL> (651)
http://selleckchem.com/products/Terbinafine-hydrochloride-Lamisil.html

$$$$
Vardenafil hydrochloride trihydrate.cdx
csChFnd80/04182514562D

 38 37  0  0  0  0  0  0  0  0999 V2000
    4.8518    4.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518    3.4417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0642    2.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2767    3.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2767    4.8417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0642    5.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6436    2.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311    3.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4849    5.5392    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6973    4.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6973    3.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9098    2.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1222    3.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1222    4.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9098    5.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7849    6.7517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1849    6.7517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3304    5.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3304    2.7417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3304    1.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5429    0.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5429    4.8368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7553    5.5368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7553    6.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5429    7.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3304    6.9368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5429    9.0320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0868    5.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9097    6.2368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0868    7.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5179    3.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5179    8.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8826    3.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3137    2.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6845    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.4338    3.9361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0338    3.9361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7338    2.5361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
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  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  9 16  2  0  0  0  0
  9 17  2  0  0  0  0
 14 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 18  1  0  0  0  0
 25 27  2  0  0  0  0
 23 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 24  2  0  0  0  0
 28 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (652)
654

>  <Formula> (652)
C23H39ClN6O7S

>  <MolWeight> (652)
579.10976

>  <Cat> (652)
S2515

>  <Name> (652)
Vardenafil HCl Trihydrate

>  <Synonyms> (652)
BAY38-9456

>  <Target> (652)
PDE

>  <Form> (652)
Hydrochloride trihydrate

>  <CAS> (652)
330808-88-3

>  <URL> (652)
http://selleckchem.com/products/Vardenafil(Vivanza).html

$$$$
Naphazoline hydrochloride.cdx
csChFnd80/04182514562D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2001    0.7077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5695    0.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3327    2.6694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9201    3.3104    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  1  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
M  END
>  <Mol_ID> (653)
655

>  <Formula> (653)
C14H15ClN2

>  <MolWeight> (653)
246.7353

>  <Cat> (653)
S2519

>  <Name> (653)
Naphazoline HCl

>  <Synonyms> (653)
N/A

>  <Target> (653)
Adrenergic Receptor

>  <Form> (653)
Hydrochloride

>  <CAS> (653)
550-99-2

>  <URL> (653)
http://selleckchem.com/products/Naphazoline-hydrochloride-Naphcon.html

$$$$
Epinephrine bitartrate.cdx
csChFnd80/04182514562D

 23 22  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    3.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.4122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8582    5.8122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    3.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    4.4146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    3.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8193    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0360    2.1024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8193    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6069    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0360    3.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2484    1.4024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2484    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4609    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4609    3.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6733    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  6  0  0  0
 15 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (654)
656

>  <Formula> (654)
C13H19NO9

>  <MolWeight> (654)
333.29126

>  <Cat> (654)
S2521

>  <Name> (654)
Epinephrine bitartrate

>  <Synonyms> (654)
Adrenalinium

>  <Target> (654)
Adrenergic Receptor

>  <Form> (654)
tartrate

>  <CAS> (654)
51-42-3

>  <URL> (654)
http://selleckchem.com/products/Epinephrine-bitartrate-Adrenalinium.html

$$$$
Phenytoin sodium.cdx
csChFnd80/04182514562D

 20 21  0  0  0  0  0  0  0  0999 V2000
    4.3373    4.5446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741    2.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    2.8612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7067    4.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7435    5.1871    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.0750    4.7545    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.2840    0.9271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6474    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2951    2.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3051    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6675    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0097    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  0  0  0  0
  3  8  2  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  9 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20  9  1  0  0  0  0
M  END
>  <Mol_ID> (655)
657

>  <Formula> (655)
C15H11N2NaO2

>  <MolWeight> (655)
274.24981

>  <Cat> (655)
S2524

>  <Name> (655)
Phenytoin Sodium

>  <Synonyms> (655)
Aleviatin, Diphenylhydantoin sodium, Eptoin, Phenytoin soluble, Prompt,Phenytek,Dilantin sodium, Diphantoine

>  <Target> (655)
Sodium Channel

>  <Form> (655)
Sodium Salt

>  <CAS> (655)
630-93-3

>  <URL> (655)
http://selleckchem.com/products/Phenytoin-sodium-Dilantin.html

$$$$
Phenytoin.cdx
csChFnd80/04182514562D

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.1249    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575    4.1353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    5.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9922    4.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6449    6.5955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6654    3.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  3  6  2  0  0  0  0
  5  7  2  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  8 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  8  1  0  0  0  0
M  END
>  <Mol_ID> (656)
658

>  <Formula> (656)
C15H12N2O2

>  <MolWeight> (656)
252.26798

>  <Cat> (656)
S2525

>  <Name> (656)
Phenytoin

>  <Synonyms> (656)
Di-Hydan, Dihycon, Dilabid, Diphedan, Diphenat, Diphenylan, Diphenylhydantoin, Hydantol, Lehydan, NSC 8722

>  <Target> (656)
Sodium Channel

>  <Form> (656)
Free Base

>  <CAS> (656)
57-41-0

>  <URL> (656)
http://selleckchem.com/products/Phenytoin-Lepitoin.html

$$$$
Ciclopirox.cdx
csChFnd80/04182514562D

 15 16  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12  7  2  0  0  0  0
 11 13  1  0  0  0  0
  9 14  2  0  0  0  0
  8 15  1  0  0  0  0
M  END
>  <Mol_ID> (657)
659

>  <Formula> (657)
C12H17NO2

>  <MolWeight> (657)
207.26888

>  <Cat> (657)
S2528

>  <Name> (657)
Ciclopirox

>  <Synonyms> (657)
HOE 296b, Penlac

>  <Target> (657)
ATPase,Fungal

>  <Form> (657)
Free Base

>  <CAS> (657)
29342-05-0

>  <URL> (657)
http://selleckchem.com/products/Ciclopirox-Penlac.html

$$$$
Dopamine hydrochloride.cdx
csChFnd80/04182514562D

 12 11  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.8622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.8622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9784    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (658)
660

>  <Formula> (658)
C8H12ClNO2

>  <MolWeight> (658)
189.63938

>  <Cat> (658)
S2529

>  <Name> (658)
Dopamine HCl

>  <Synonyms> (658)
ASL279, NSC 173182

>  <Target> (658)
Dopamine Receptor

>  <Form> (658)
Hydrochloride

>  <CAS> (658)
62-31-7

>  <URL> (658)
http://selleckchem.com/products/Dopamine-hydrochloride-Inotropin.html

$$$$
Ritodrine hydrochloride.cdx
csChFnd80/04182514562D

 24 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4790    4.1499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6872    0.7477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7496    0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4784    2.6542    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
  8 20  1  1  0  0  0
  9 21  1  1  0  0  0
  8 22  1  6  0  0  0
  9 23  1  6  0  0  0
M  END
>  <Mol_ID> (659)
661

>  <Formula> (659)
C17H22ClNO3

>  <MolWeight> (659)
323.81448

>  <Cat> (659)
S2533

>  <Name> (659)
Ritodrine HCl

>  <Synonyms> (659)
NSC 291565,DU 21220, Ritodrine

>  <Target> (659)
Adrenergic Receptor

>  <Form> (659)
Hydrochloride

>  <CAS> (659)
23239-51-2

>  <URL> (659)
http://selleckchem.com/products/Ritodrine-hydrochloride-Yutopar.html

$$$$
Econazole nitrate.cdx
csChFnd80/04182514562D

 28 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3285    4.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    5.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5653    6.5737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1959    6.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7489    3.6750    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.4465    4.8832    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.4465    2.4668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3537    3.6750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 10 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 20  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (660)
662

>  <Formula> (660)
C18H16Cl3N3O4

>  <MolWeight> (660)
444.69634

>  <Cat> (660)
S2535

>  <Name> (660)
Econazole nitrate

>  <Synonyms> (660)
NSC 243115,Spectazole

>  <Target> (660)
Calcium Channel,Fungal

>  <Form> (660)
Nitrate

>  <CAS> (660)
24169-02-6

>  <URL> (660)
http://selleckchem.com/products/Econazole-nitrate-Spectazole.html

$$$$
Miconazole.cdx
csChFnd80/04182514562D

 25 27  0  0  0  0  0  0  0  0999 V2000
    1.2082    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6902    5.1169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (661)
663

>  <Formula> (661)
C18H14Cl4N2O

>  <MolWeight> (661)
416.12856

>  <Cat> (661)
S2536

>  <Name> (661)
Miconazole

>  <Synonyms> (661)
Monistat,R18134

>  <Target> (661)
Fungal

>  <Form> (661)
Free Base

>  <CAS> (661)
22916-47-8

>  <URL> (661)
http://selleckchem.com/products/Miconazole-Monistat.html

$$$$
Secnidazole.cdx
csChFnd80/04182514562D

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    1.2556    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0432    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2556    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (662)
664

>  <Formula> (662)
C7H11N3O3

>  <MolWeight> (662)
185.18054

>  <Cat> (662)
S2537

>  <Name> (662)
Secnidazole

>  <Synonyms> (662)
PM 185184, RP 14539

>  <Target> (662)
Anti-infection

>  <Form> (662)
free base

>  <CAS> (662)
3366-95-8

>  <URL> (662)
http://selleckchem.com/products/Secnidazole-Flagentyl.html

$$$$
untitled.cdx
csChFnd80/04182514562D

 29 32  0  0  0  0  0  0  0  0999 V2000
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 12  7  1  0  0  0  0
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 28 23  2  0  0  0  0
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M  END
>  <Mol_ID> (663)
665

>  <Formula> (663)
C19H18ClN3O5S

>  <MolWeight> (663)
435.88132

>  <Cat> (663)
S3002

>  <Name> (663)
Rivaroxaban (BAY 59-7939)

>  <Synonyms> (663)
BAY 59-7939

>  <Target> (663)
Factor Xa

>  <Form> (663)
free base

>  <CAS> (663)
366789-02-8

>  <URL> (663)
http://selleckchem.com/products/Rivaroxaban.html

$$$$
fty720.cdx
csChFnd80/04182514562D

 23 22  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7079    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (664)
666

>  <Formula> (664)
C19H34ClNO2

>  <MolWeight> (664)
343.93176

>  <Cat> (664)
S5002

>  <Name> (664)
Fingolimod (FTY720) HCl

>  <Synonyms> (664)
Fingolimod Hydrochloride,FTY720

>  <Target> (664)
S1P Receptor

>  <Form> (664)
Hydrochloride

>  <CAS> (664)
162359-56-0

>  <URL> (664)
http://selleckchem.com/products/FTY720.html

$$$$
P.cdx
csChFnd80/04182514562D

 57 60  0  0  0  0  0  0  0  0999 V2000
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   10.9077    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4213    5.6439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8138    5.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
  7  8  1  0  0  0  0
  6  9  1  1  0  0  0
  3 10  1  1  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  6  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 21  1  0  0  0  0
 18 25  1  6  0  0  0
 21 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 31  1  6  0  0  0
 32 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 35 41  1  1  0  0  0
 41 42  1  0  0  0  0
 14 43  1  1  0  0  0
 16 44  1  1  0  0  0
 16 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  6  0  0  0
 49 50  1  0  0  0  0
 38 51  1  1  0  0  0
 51 52  1  0  0  0  0
 40 53  1  6  0  0  0
 40 54  1  0  0  0  0
 48 55  1  0  0  0  0
 54 56  1  0  0  0  0
 56 55  2  0  0  0  0
 56 57  1  0  0  0  0
M  END
>  <Mol_ID> (665)
667

>  <Formula> (665)
C43H68ClNO11

>  <MolWeight> (665)
810.45312

>  <Cat> (665)
S5004

>  <Name> (665)
Pimecrolimus

>  <Synonyms> (665)
Elidel,SDZ-ASM 981

>  <Target> (665)
Immunology & Inflammation related

>  <Form> (665)
free base

>  <CAS> (665)
137071-32-0

>  <URL> (665)
http://selleckchem.com/products/Pimecrolimus.html

$$$$
CP-690550 citrate.cdx
csChFnd80/04182514562D

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    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4702    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    1.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    2.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    3.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    1.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    0.9917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    4.4844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.4844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1486    2.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569    1.6941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1486    3.7868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    1.6917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    3.7844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 10  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  6  0  0  0
 14 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  3  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  2  0  0  0  0
 27 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 24 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
M  END
>  <Mol_ID> (666)
668

>  <Formula> (666)
C22H28N6O8

>  <MolWeight> (666)
504.49312

>  <Cat> (666)
S5001

>  <Name> (666)
Tofacitinib (CP-690550) Citrate

>  <Synonyms> (666)
Tasocitinib Citrate,CP-690550

>  <Target> (666)
Anti-infection,JAK

>  <Form> (666)
Citrate

>  <CAS> (666)
540737-29-9

>  <URL> (666)
http://selleckchem.com/products/CP-690550.html

$$$$
Toremifene Citrate.cdx
csChFnd80/04182514562D

 42 43  0  0  0  0  0  0  0  0999 V2000
    6.0622    8.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    5.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    6.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    8.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    8.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    8.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    8.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    6.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    5.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    6.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    8.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    8.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.9585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.6585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.0585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079   10.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955   10.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204   10.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204   12.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328   12.9683    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2831   10.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955   12.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831   12.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706   12.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706   10.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4496    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6662    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8787    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0911    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3035    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5160    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7284    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6662    2.8049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0911    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3035    3.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8787    3.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0911    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5160    2.8049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
  7 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 21 25  2  0  0  0  0
 21 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 25  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 31 37  2  0  0  0  0
 33 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 33 41  1  0  0  0  0
 35 42  1  0  0  0  0
M  END
>  <Mol_ID> (667)
669

>  <Formula> (667)
C32H36ClNO8

>  <MolWeight> (667)
598.08314

>  <Cat> (667)
S1776

>  <Name> (667)
Toremifene Citrate (NK 622)

>  <Synonyms> (667)
NSC 613680,NK 622 Citrate

>  <Target> (667)
Estrogen/progestogen Receptor

>  <Form> (667)
Citrate

>  <CAS> (667)
89778-27-8

>  <URL> (667)
http://selleckchem.com/products/Toremifene-Citrate(Fareston).html

$$$$
CAL-1011.cdx
csChFnd80/04182514562D

 31 35  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.7133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.8133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.9085    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.9085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.7157    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    4.3157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.2157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.3157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2300    1.2790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7994    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1918    0.1463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    7.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    8.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    9.9109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704   10.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    9.9109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    5.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
 10 12  2  0  0  0  0
  9 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 18  1  0  0  0  0
 13 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 13  1  0  0  0  0
 14 30  1  6  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (668)
670

>  <Formula> (668)
C22H18FN7O

>  <MolWeight> (668)
415.4230232

>  <Cat> (668)
S2226

>  <Name> (668)
Idelalisib

>  <Synonyms> (668)
CAL-101, GS-1101

>  <Target> (668)
Autophagy,PI3K

>  <Form> (668)
free base

>  <CAS> (668)
870281-82-6

>  <URL> (668)
http://selleckchem.com/products/CAL-101.html

$$$$
BI 6727.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (669)
671

>  <Formula> (669)
C34H50N8O3

>  <MolWeight> (669)
618.8126

>  <Cat> (669)
S2235

>  <Name> (669)
Volasertib (BI 6727)

>  <Synonyms> (669)
N/A

>  <Target> (669)
Apoptosis related,PLK

>  <Form> (669)
free base

>  <CAS> (669)
755038-65-4

>  <URL> (669)
http://selleckchem.com/products/BI6727-Volasertib.html

$$$$
Telatinib (BAY 57-9352).cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (670)
672

>  <Formula> (670)
C20H16ClN5O3

>  <MolWeight> (670)
409.82574

>  <Cat> (670)
S2231

>  <Name> (670)
Telatinib

>  <Synonyms> (670)
BAY 57-9352

>  <Target> (670)
c-Kit,PDGFR,VEGFR

>  <Form> (670)
free base

>  <CAS> (670)
332012-40-5

>  <URL> (670)
http://selleckchem.com/products/Telatinib-BAY-57-9352.html

$$$$
Clomipramine hydrochloride.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (671)
673

>  <Formula> (671)
C19H24Cl2N2

>  <MolWeight> (671)
351.31326

>  <Cat> (671)
S2541

>  <Name> (671)
Clomipramine HCl

>  <Synonyms> (671)
Anafranil

>  <Target> (671)
Serotonin Transporter

>  <Form> (671)
Hydrochloride

>  <CAS> (671)
17321-77-6

>  <URL> (671)
http://selleckchem.com/products/Clomipramine-hydrochloride-Anafranil.html

$$$$
Phenformin hydrochloride.cdx
csChFnd80/04182514562D

 16 15  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (672)
674

>  <Formula> (672)
C10H16ClN5

>  <MolWeight> (672)
241.72054

>  <Cat> (672)
S2542

>  <Name> (672)
Phenformin (NSC-756501) HCl

>  <Synonyms> (672)
Phenethylbiguanide HCl

>  <Target> (672)
AMPK

>  <Form> (672)
Hydrochloride

>  <CAS> (672)
834-28-6

>  <URL> (672)
http://selleckchem.com/products/Phenformin-hydrochloride.html

$$$$
erythromycin.cdx
csChFnd80/04182514562D

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675

>  <Formula> (673)
C37H67NO13

>  <MolWeight> (673)
733.92678

>  <Cat> (673)
s1635

>  <Name> (673)
Erythromycin

>  <Synonyms> (673)
E-Mycin

>  <Target> (673)
Antibiotics,Antibiotics for Mammalian Cell Culture

>  <Form> (673)
Free Base

>  <CAS> (673)
114-07-8

>  <URL> (673)
http://selleckchem.com/products/Erythromycin(E-Mycin).html

$$$$
AZD5438.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (674)
676

>  <Formula> (674)
C18H21N5O2S

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371.45664

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S2621

>  <Name> (674)
AZD5438

>  <Synonyms> (674)
N/A

>  <Target> (674)
CDK

>  <Form> (674)
free base

>  <CAS> (674)
602306-29-6

>  <URL> (674)
http://selleckchem.com/products/AZD5438.html

$$$$
CK-1827452.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (675)
677

>  <Formula> (675)
C20H24FN5O3

>  <MolWeight> (675)
401.4346632

>  <Cat> (675)
S2623

>  <Name> (675)
Omecamtiv mecarbil (CK-1827452)

>  <Synonyms> (675)
N/A

>  <Target> (675)
ATPase

>  <Form> (675)
free base

>  <CAS> (675)
873697-71-3

>  <URL> (675)
http://selleckchem.com/products/Omecamtiv-mecarbil-CK-1827452.html

$$$$
MG132.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (676)
678

>  <Formula> (676)
C26H41N3O5

>  <MolWeight> (676)
475.62084

>  <Cat> (676)
S2619

>  <Name> (676)
MG132

>  <Synonyms> (676)
(S,R,S)-(-)-MG-132, Z-Leu-D-Leu-Leu-al

>  <Target> (676)
Proteasome

>  <Form> (676)
free base

>  <CAS> (676)
1211877-36-9

>  <URL> (676)
http://selleckchem.com/products/MG132.html

$$$$
OSI-027.cdx
csChFnd80/04182514562D

 30 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    8.1861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.0861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.7861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.8861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    6.3535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7564    8.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.2812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    9.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0527    2.3636    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9895    3.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5569    4.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8862   12.2839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9230   13.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4838    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5503    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 12  7  1  1  0  0  0
 11 13  1  0  0  0  0
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 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 12  1  0  0  0  0
 17 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 28  1  6  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (677)
679

>  <Formula> (677)
C21H22N6O3

>  <MolWeight> (677)
406.43778

>  <Cat> (677)
S2624

>  <Name> (677)
OSI-027

>  <Synonyms> (677)
ASP4786, CERC 006, AEVI-006

>  <Target> (677)
Autophagy,mTOR

>  <Form> (677)
free base

>  <CAS> (677)
936890-98-1

>  <URL> (677)
http://selleckchem.com/products/OSI027.html

$$$$
Trospium chloride.cdx
csChFnd80/04182514562D

 32 35  0  0  0  0  0  0  0  0999 V2000
    4.7530   10.2591    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    1.3404    6.9562    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    6.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    7.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0245    8.2170    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.2603    7.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 30  1  0  0  0  0
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 31 32  1  0  0  0  0
 32  6  1  0  0  0  0
M  END
>  <Mol_ID> (678)
680

>  <Formula> (678)
C25H30ClNO3

>  <MolWeight> (678)
427.9636

>  <Cat> (678)
S2549

>  <Name> (678)
Trospium chloride

>  <Synonyms> (678)
N/A

>  <Target> (678)
AChR

>  <Form> (678)
quaternary-N chloride salt

>  <CAS> (678)
10405-02-4

>  <URL> (678)
http://selleckchem.com/products/Trospium-chloride-Sanctura.html

$$$$
WP1130.cdx
csChFnd80/04182514562D

 24 25  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
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 18 19  1  0  0  0  0
 16 20  2  0  0  0  0
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 11 12  3  0  0  0  0
M  END
>  <Mol_ID> (679)
681

>  <Formula> (679)
C19H18BrN3O

>  <MolWeight> (679)
384.26972

>  <Cat> (679)
S2243

>  <Name> (679)
Degrasyn (WP1130)

>  <Synonyms> (679)
N/A

>  <Target> (679)
Apoptosis related,Autophagy,Bcr-Abl,DUB

>  <Form> (679)
free base

>  <CAS> (679)
856243-80-6

>  <URL> (679)
http://selleckchem.com/products/WP1130.html

$$$$
Clomifene citrate.cdx
csChFnd80/04182514562D

 42 43  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    3.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5240    8.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    7.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    6.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    5.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0041    0.6523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2166    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4248    0.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6330    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8412    0.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0495    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2577    0.6547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0495    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2166    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6330    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4248    3.4450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.9954    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 14  8  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
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 20 15  1  0  0  0  0
 10 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 31 38  2  0  0  0  0
 33 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 33 42  1  0  0  0  0
M  END
>  <Mol_ID> (680)
682

>  <Formula> (680)
C32H36ClNO8

>  <MolWeight> (680)
598.08314

>  <Cat> (680)
S2561

>  <Name> (680)
Clomifene citrate

>  <Synonyms> (680)
NSC 35770, Clomiphene citrate

>  <Target> (680)
Estrogen/progestogen Receptor

>  <Form> (680)
Citrate

>  <CAS> (680)
50-41-9

>  <URL> (680)
http://selleckchem.com/products/Clomifene-citrate-Serophene.html

$$$$
Cloxacillin sodium.cdx
csChFnd80/04182514562D

 32 33  0  0  0  0  0  0  0  0999 V2000
    5.9743    5.3667    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9743    3.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3743    3.9667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3743    5.3667    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7058    3.5340    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5287    4.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7058    5.7993    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619    6.0667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5536    5.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5536    3.9740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    5.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    6.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326    7.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    7.4773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    3.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0451    8.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575    7.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4699    8.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4699    9.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575   10.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0451    9.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8368   10.2749    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9878    2.9802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7411    5.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7411    3.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1369    2.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2034    1.1704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5015    1.9171    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.0469   10.3832    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.3743    6.7667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5910    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  1  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  4  1  0  0  0  0
  1  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 16  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 22 23  1  0  0  0  0
  2 24  2  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  5 27  1  6  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
  4 31  1  6  0  0  0
 17 13  1  0  0  0  0
M  END
>  <Mol_ID> (681)
683

>  <Formula> (681)
C19H19ClN3NaO6S

>  <MolWeight> (681)
475.87843

>  <Cat> (681)
S2564

>  <Name> (681)
Cloxacillin Sodium

>  <Synonyms> (681)
Cloxacap,BRL 1621 sodium salt

>  <Target> (681)
Anti-infection

>  <Form> (681)
Sodium Salt & hydrate

>  <CAS> (681)
7081-44-9

>  <URL> (681)
http://selleckchem.com/products/Cloxacillin-sodium-Cloxacap.html

$$$$
Niacin(acid).cdx
csChFnd80/04182514562D

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (682)
684

>  <Formula> (682)
C6H5NO2

>  <MolWeight> (682)
123.1094

>  <Cat> (682)
S1744

>  <Name> (682)
Nicotinic Acid

>  <Synonyms> (682)
N/A

>  <Target> (682)
Vitamin

>  <Form> (682)
free base

>  <CAS> (682)
59-67-6

>  <URL> (682)
http://selleckchem.com/products/Niacin(Nicotinic-acid).html

$$$$
Cortisone acetate.cdx
csChFnd80/04182514562D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    6.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    6.9963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3312    5.2128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6958    5.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6294    4.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1270    6.8297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9542    4.2703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 14 19  2  0  0  0  0
 17 20  1  1  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
  5 27  1  1  0  0  0
  9 28  1  1  0  0  0
 12 29  1  1  0  0  0
 10 30  1  6  0  0  0
 11 31  1  6  0  0  0
 17 32  1  6  0  0  0
M  END
>  <Mol_ID> (683)
685

>  <Formula> (683)
C23H30O6

>  <MolWeight> (683)
402.4807

>  <Cat> (683)
S2559

>  <Name> (683)
Cortisone acetate

>  <Synonyms> (683)
Cortone,NSC 49420

>  <Target> (683)
Glucocorticoid Receptor

>  <Form> (683)
free base

>  <CAS> (683)
50-04-4

>  <URL> (683)
http://selleckchem.com/products/Cortisone-acetate-Cortone.html

$$$$
Isoprenaline hydrochloride.cdx
csChFnd80/04182514562D

 16 15  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4472    1.4972    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (684)
686

>  <Formula> (684)
C11H18ClNO3

>  <MolWeight> (684)
247.71852

>  <Cat> (684)
S2566

>  <Name> (684)
Isoprenaline (NCI-C55630) HCl

>  <Synonyms> (684)
NCI-c55630,Isoproterenol hydrochloride

>  <Target> (684)
Adrenergic Receptor

>  <Form> (684)
Hydrochloride

>  <CAS> (684)
51-30-9

>  <URL> (684)
http://selleckchem.com/products/Isoprenaline-hydrochloride.html

$$$$
Rosiglitazone.cdx
csChFnd80/04182514562D

 25 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    4.1976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.6697    2.8453    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.0678    2.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5695    4.0790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4815    4.9601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5545    6.3533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8276    1.6019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 23 24  2  0  0  0  0
 21 25  2  0  0  0  0
M  END
>  <Mol_ID> (685)
687

>  <Formula> (685)
C18H19N3O3S

>  <MolWeight> (685)
357.42676

>  <Cat> (685)
S2556

>  <Name> (685)
Rosiglitazone (BRL 49653)

>  <Synonyms> (685)
BRL 49653

>  <Target> (685)
Autophagy,Ferroptosis,PPAR,TRP Channel

>  <Form> (685)
Free Base

>  <CAS> (685)
122320-73-4

>  <URL> (685)
http://selleckchem.com/products/Rosiglitazone-Avandia.html

$$$$
BKM-120.cdx
csChFnd80/04182514562D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17  8  1  0  0  0  0
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M  END
>  <Mol_ID> (686)
688

>  <Formula> (686)
C18H21F3N6O2

>  <MolWeight> (686)
410.3935496

>  <Cat> (686)
S2247

>  <Name> (686)
Buparlisib (BKM120)

>  <Synonyms> (686)
NVP-BKM120

>  <Target> (686)
Apoptosis related,PI3K

>  <Form> (686)
free base

>  <CAS> (686)
944396-07-0

>  <URL> (686)
http://selleckchem.com/products/BKM-120.html

$$$$
CX-4945.cdx
csChFnd80/04182514562D

 25 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (687)
689

>  <Formula> (687)
C19H12ClN3O2

>  <MolWeight> (687)
349.77048

>  <Cat> (687)
S2248

>  <Name> (687)
Silmitasertib (CX-4945)

>  <Synonyms> (687)
N/A

>  <Target> (687)
Apoptosis related,Autophagy,Casein Kinase

>  <Form> (687)
free base

>  <CAS> (687)
1009820-21-6

>  <URL> (687)
http://selleckchem.com/products/cx-4945-silmitasertib.html

$$$$
GW3965 hydrochloride.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (688)
690

>  <Formula> (688)
C33H32Cl2F3NO3

>  <MolWeight> (688)
618.5132896

>  <Cat> (688)
S2630

>  <Name> (688)
GW3965 HCl

>  <Synonyms> (688)
N/A

>  <Target> (688)
Liver X Receptor

>  <Form> (688)
hydrochloride

>  <CAS> (688)
405911-17-3

>  <URL> (688)
http://selleckchem.com/products/gw3965.html

$$$$
LY2157299.cdx
csChFnd80/04182514562D

 28 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (689)
691

>  <Formula> (689)
C22H19N5O

>  <MolWeight> (689)
369.41916

>  <Cat> (689)
S2230

>  <Name> (689)
Galunisertib (LY2157299)

>  <Synonyms> (689)
N/A

>  <Target> (689)
TGF-beta/Smad

>  <Form> (689)
free base

>  <CAS> (689)
700874-72-2

>  <URL> (689)
http://selleckchem.com/products/ly2157299.html

$$$$
NPS-2143.cdx
csChFnd80/04182514562D

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284035-33-2

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http://selleckchem.com/products/nps-2143.html

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free base

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1035555-63-5

>  <URL> (691)
http://selleckchem.com/products/tak-733.html

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FAAH

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free base

>  <CAS> (692)
546141-08-6

>  <URL> (692)
http://selleckchem.com/products/urb597.html

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csChFnd80/04182514562D

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N/A

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Akt,Apoptosis related,Autophagy

>  <Form> (693)
free base

>  <CAS> (693)
885499-61-6

>  <URL> (693)
http://selleckchem.com/products/cct128930.html

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>  <Synonyms> (699)
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>  <Target> (699)
Carbohydrate Metabolism

>  <Form> (699)
free base

>  <CAS> (699)
1234703-40-2

>  <URL> (699)
http://selleckchem.com/products/ly2608204.html

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702

>  <Formula> (700)
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>  <MolWeight> (700)
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>  <Cat> (700)
S2667

>  <Name> (700)
Dolutegravir (GSK1349572)

>  <Synonyms> (700)
GSK1349572,S/GSK1349572,Tivicay

>  <Target> (700)
Integrase

>  <Form> (700)
free base

>  <CAS> (700)
1051375-16-6

>  <URL> (700)
http://selleckchem.com/products/s-gsk1349572.html

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>  <Mol_ID> (701)
703

>  <Formula> (701)
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MK-0752

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N/A

>  <Target> (701)
Beta Amyloid,Secretase

>  <Form> (701)
free base

>  <CAS> (701)
471905-41-6

>  <URL> (701)
http://selleckchem.com/products/mk-0752.html

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>  <Formula> (702)
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Mardepodect (PF-2545920)

>  <Synonyms> (702)
N/A

>  <Target> (702)
PDE

>  <Form> (702)
free base

>  <CAS> (702)
1292799-56-4

>  <URL> (702)
http://selleckchem.com/products/pf-2545920.html

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>  <Formula> (703)
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>  <Name> (703)
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Androgen Receptor,P450 (e.g. CYP17)

>  <Form> (703)
free base

>  <CAS> (703)
426219-18-3

>  <URL> (703)
http://selleckchem.com/products/TAK-700.html

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706

>  <Formula> (704)
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>  <Cat> (704)
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>  <Name> (704)
PF-00562271 Besylate

>  <Synonyms> (704)
PF-562271 Besylate

>  <Target> (704)
CDK,FAK,Pyk2

>  <Form> (704)
Benzenesulfonic

>  <CAS> (704)
939791-38-5

>  <URL> (704)
http://selleckchem.com/products/pf-00562271.html

$$$$
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>  <Mol_ID> (705)
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>  <Formula> (705)
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>  <MolWeight> (705)
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>  <Cat> (705)
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>  <Name> (705)
R547

>  <Synonyms> (705)
Ro 4584820

>  <Target> (705)
CDK

>  <Form> (705)
free base

>  <CAS> (705)
741713-40-6

>  <URL> (705)
http://selleckchem.com/products/r547.html

$$$$
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>  <Formula> (706)
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>  <Cat> (706)
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>  <Name> (706)
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>  <Synonyms> (706)
N/A

>  <Target> (706)
HSP (HSP90)

>  <Form> (706)
free base

>  <CAS> (706)
908112-43-6

>  <URL> (706)
http://selleckchem.com/products/snx-2112.html

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>  <Mol_ID> (707)
709

>  <Formula> (707)
C27H33N7O4

>  <MolWeight> (707)
519.59542

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S2661

>  <Name> (707)
WYE-125132 (WYE-132)

>  <Synonyms> (707)
N/A

>  <Target> (707)
mTOR

>  <Form> (707)
free base

>  <CAS> (707)
1144068-46-1

>  <URL> (707)
http://selleckchem.com/products/wye-125132.html

$$$$
untitled.cdx
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>  <Mol_ID> (708)
710

>  <Formula> (708)
C25H27F4N3O3S

>  <MolWeight> (708)
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>  <Cat> (708)
S1115

>  <Name> (708)
Odanacatib (MK-0822)

>  <Synonyms> (708)
N/A

>  <Target> (708)
Cysteine Protease

>  <Form> (708)
free base

>  <CAS> (708)
603139-19-1

>  <URL> (708)
http://selleckchem.com/products/Odanacatib-(MK0822).html

$$$$
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>  <Mol_ID> (709)
711

>  <Formula> (709)
C23H24FN9O

>  <MolWeight> (709)
461.4947632

>  <Cat> (709)
S1124

>  <Name> (709)
BMS-754807

>  <Synonyms> (709)
N/A

>  <Target> (709)
c-Met,IGF-1R,RON,Trk receptor

>  <Form> (709)
free base

>  <CAS> (709)
1001350-96-4

>  <URL> (709)
http://selleckchem.com/products/BMS-754807.html

$$$$
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M  END
>  <Mol_ID> (710)
712

>  <Formula> (710)
C23H33NO7S2

>  <MolWeight> (710)
499.64062

>  <Cat> (710)
S2015

>  <Name> (710)
Suplatast Tosylate

>  <Synonyms> (710)
IPD-1151T, Suplatast Tosilate

>  <Target> (710)
Interleukins

>  <Form> (710)
Tosylate

>  <CAS> (710)
94055-76-2

>  <URL> (710)
http://selleckchem.com/products/suplatast-tosilate.html

$$$$
untitled.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (711)
713

>  <Formula> (711)
C25H26ClN5O3

>  <MolWeight> (711)
479.95864

>  <Cat> (711)
S1012

>  <Name> (711)
BMS-536924

>  <Synonyms> (711)
CS-0117

>  <Target> (711)
IGF-1R

>  <Form> (711)
free base

>  <CAS> (711)
468740-43-4

>  <URL> (711)
http://selleckchem.com/products/BMS-536924.html

$$$$
937174-76-0.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (712)
714

>  <Formula> (712)
C21H27N7O3

>  <MolWeight> (712)
425.48418

>  <Cat> (712)
S1113

>  <Name> (712)
GSK690693

>  <Synonyms> (712)
N/A

>  <Target> (712)
Akt,AMPK,Autophagy,DAPK,PKA,PKC,STING,ULK

>  <Form> (712)
free base

>  <CAS> (712)
937174-76-0

>  <URL> (712)
http://selleckchem.com/products/GSK690693.html

$$$$
LIDEX-E (fluocinonide).cdx
csChFnd80/04182514562D

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>  <Mol_ID> (713)
715

>  <Formula> (713)
C26H32F2O7

>  <MolWeight> (713)
494.5248864

>  <Cat> (713)
S2608

>  <Name> (713)
Fluocinonide

>  <Synonyms> (713)
Vanos,nsc 101791

>  <Target> (713)
Glucocorticoid Receptor

>  <Form> (713)
free base

>  <CAS> (713)
356-12-7

>  <URL> (713)
http://selleckchem.com/products/Fluocinonide(Vanos).html

$$$$
Curcumin.cdx
csChFnd80/04182514562D

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   18.2034    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2034    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4158    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 18  2  0  0  0  0
 14 19  1  0  0  0  0
 17 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 17  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (714)
716

>  <Formula> (714)
C21H20O6

>  <MolWeight> (714)
368.3799

>  <Cat> (714)
S1848

>  <Name> (714)
Curcumin

>  <Synonyms> (714)
Diferuloylmethane, Natural Yellow 3, Turmeric yellow

>  <Target> (714)
Apoptosis related,Autophagy,Epigenetic Reader Domain,Ferroptosis,HCV,HDAC,Histone Acetyltransferase,HIV,Influenza Virus,NF-¦ÊB,Nrf2

>  <Form> (714)
free base

>  <CAS> (714)
458-37-7

>  <URL> (714)
http://selleckchem.com/products/Curcumin.html

$$$$
Ciproxifan.cdx
csChFnd80/04182514562D

 28 29  0  0  0  0  0  0  0  0999 V2000
   11.9152    6.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    8.0046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    5.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    4.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    3.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    4.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    5.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    6.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    3.8046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    4.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    3.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    4.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    4.3741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    3.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    2.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.1212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    5.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5277    5.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8277    4.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6574    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9574    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5574    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8574    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0574    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9574    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5574    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4574    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  3  8  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 10  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
 12 15  1  0  0  0  0
  6  9  1  0  0  0  0
  1  3  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 20  1  0  0  0  0
  1 18  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 21 25  2  0  0  0  0
 21 26  1  0  0  0  0
 24 27  2  0  0  0  0
 24 28  1  0  0  0  0
M  END
>  <Mol_ID> (715)
717

>  <Formula> (715)
C20H22N2O6

>  <MolWeight> (715)
386.39848

>  <Cat> (715)
S2813

>  <Name> (715)
Ciproxifan Maleate

>  <Synonyms> (715)
FUB 359

>  <Target> (715)
Histamine Receptor

>  <Form> (715)
Maleate

>  <CAS> (715)
184025-19-2

>  <URL> (715)
http://selleckchem.com/products/ciproxifan.html

$$$$
LY2603618.cdx
csChFnd80/04182514562D

 27 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.7879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0496    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
  5 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  2  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 20  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Mol_ID> (716)
718

>  <Formula> (716)
C18H22BrN5O3

>  <MolWeight> (716)
436.30298

>  <Cat> (716)
S2626

>  <Name> (716)
Rabusertib (LY2603618)

>  <Synonyms> (716)
IC-83

>  <Target> (716)
Apoptosis related,Autophagy,Chk

>  <Form> (716)
free base

>  <CAS> (716)
911222-45-2

>  <URL> (716)
http://selleckchem.com/products/LY2603618-IC-83.html

$$$$
Prednisolone acetate.cdx
csChFnd80/04182514562D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2261    6.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8919    6.3460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    5.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    5.3326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5737    6.6103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5636    7.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2025    8.9479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9112    7.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
  5 22  1  1  0  0  0
  9 23  1  1  0  0  0
 14 24  1  1  0  0  0
 12 25  1  1  0  0  0
 10 26  1  6  0  0  0
 11 27  1  6  0  0  0
 17 28  1  6  0  0  0
 20 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <Mol_ID> (717)
719

>  <Formula> (717)
C23H30O6

>  <MolWeight> (717)
402.4807

>  <Cat> (717)
S2570

>  <Name> (717)
Prednisolone Acetate

>  <Synonyms> (717)
Omnipred,Prednisolone-21-acetate

>  <Target> (717)
Glucocorticoid Receptor

>  <Form> (717)
free base

>  <CAS> (717)
52-21-1

>  <URL> (717)
http://selleckchem.com/products/Prednisolone-acetate-Omnipred.html

$$$$
Dimethyl Fumarate.cdx
csChFnd80/04182514562D

 10  9  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (718)
720

>  <Formula> (718)
C6H8O4

>  <MolWeight> (718)
144.12532

>  <Cat> (718)
S2586

>  <Name> (718)
Dimethyl Fumarate

>  <Synonyms> (718)
DMF,Tecfidera,BG-12

>  <Target> (718)
Nrf2

>  <Form> (718)
free base

>  <CAS> (718)
624-49-7

>  <URL> (718)
http://selleckchem.com/products/dimethyl-Fumarate.html

$$$$
GSK1120212.cdx
csChFnd80/04182514562D

 37 41  0  0  0  0  0  0  0  0999 V2000
    3.6289    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.9927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3869    2.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0869    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4786   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0538   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   11.1854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033   11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    9.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  1  7  2  0  0  0  0
  2  8  1  0  0  0  0
  6  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13  5  1  0  0  0  0
 13 14  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 16  1  0  0  0  0
 10 19  2  0  0  0  0
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 23 24  2  0  0  0  0
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 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
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 14 29  2  0  0  0  0
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M  END
>  <Mol_ID> (719)
721

>  <Formula> (719)
C26H23FIN5O4

>  <MolWeight> (719)
615.3947932

>  <Cat> (719)
S2673

>  <Name> (719)
Trametinib (GSK1120212)

>  <Synonyms> (719)
JTP-74057, Mekinist

>  <Target> (719)
Apoptosis related,Autophagy,MEK

>  <Form> (719)
free base

>  <CAS> (719)
871700-17-3

>  <URL> (719)
http://selleckchem.com/products/gsk1120212-jtp-74057.html

$$$$
ICG001.cdx
csChFnd80/04182514562D

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    6.0496    8.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    9.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    7.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    8.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (720)
722

>  <Formula> (720)
C33H32N4O4

>  <MolWeight> (720)
548.63158

>  <Cat> (720)
S2662

>  <Name> (720)
Foscenvivint (ICG-001)

>  <Synonyms> (720)
N/A

>  <Target> (720)
Apoptosis related,Epigenetic Reader Domain,Wnt/beta-catenin

>  <Form> (720)
free base

>  <CAS> (720)
780757-88-2 (relative stereochemistry); 847591-62-2 (absolute stereochemistry)

>  <URL> (720)
http://selleckchem.com/products/icg-001.html

$$$$
SNX5422.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (721)
723

>  <Formula> (721)
C25H30F3N5O4

>  <MolWeight> (721)
521.5320096

>  <Cat> (721)
S2656

>  <Name> (721)
PF-04929113 (SNX-5422)

>  <Synonyms> (721)
N/A

>  <Target> (721)
HSP (HSP90)

>  <Form> (721)
free base

>  <CAS> (721)
908115-27-5

>  <URL> (721)
http://selleckchem.com/products/pf-04929113.html

$$$$
BMY7378.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (722)
724

>  <Formula> (722)
C22H33Cl2N3O3

>  <MolWeight> (722)
458.42172

>  <Cat> (722)
S2691

>  <Name> (722)
BMY 7378 Dihydrochloride

>  <Synonyms> (722)
N/A

>  <Target> (722)
5-HT Receptor,Adrenergic Receptor

>  <Form> (722)
Dihydrochloride

>  <CAS> (722)
21102-95-4

>  <URL> (722)
http://selleckchem.com/products/bmy-7378.html

$$$$
Ciprofibrate.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (723)
725

>  <Formula> (723)
C13H14Cl2O3

>  <MolWeight> (723)
289.15446

>  <Cat> (723)
S2665

>  <Name> (723)
Ciprofibrate

>  <Synonyms> (723)
Win-35833

>  <Target> (723)
PPAR

>  <Form> (723)
free base

>  <CAS> (723)
52214-84-3

>  <URL> (723)
http://selleckchem.com/products/ciprofibrate.html

$$$$
PHA-665752.cdx
csChFnd80/04182514562D

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 43 39  1  0  0  0  0
M  END
>  <Mol_ID> (724)
726

>  <Formula> (724)
C32H34Cl2N4O4S

>  <MolWeight> (724)
641.60776

>  <Cat> (724)
S1070

>  <Name> (724)
PHA-665752

>  <Synonyms> (724)
N/A

>  <Target> (724)
c-Met

>  <Form> (724)
free base

>  <CAS> (724)
477575-56-7

>  <URL> (724)
http://selleckchem.com/products/PHA-665752.html

$$$$
Amoxicillin sodium.cdx
csChFnd80/04182514562D

 27 28  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (725)
727

>  <Formula> (725)
C16H18N3NaO5S

>  <MolWeight> (725)
387.38599

>  <Cat> (725)
S2565

>  <Name> (725)
Amoxicillin Sodium

>  <Synonyms> (725)
Clavulanate,Amoxycillin sodium

>  <Target> (725)
Antibiotics,Bacterial

>  <Form> (725)
Sodium Salt

>  <CAS> (725)
34642-77-8

>  <URL> (725)
http://selleckchem.com/products/amoxicillin-amox.html

$$$$
Geldanamycin.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (726)
728

>  <Formula> (726)
C29H40N2O9

>  <MolWeight> (726)
560.6359

>  <Cat> (726)
S2713

>  <Name> (726)
Geldanamycin (NSC 122750)

>  <Synonyms> (726)
NSC 122750

>  <Target> (726)
Antineoplastic and Immunosuppressive Antibiotics,Antiviral,Autophagy,HSP (HSP90)

>  <Form> (726)
free base

>  <CAS> (726)
30562-34-6

>  <URL> (726)
http://selleckchem.com/products/geldanamycin.html

$$$$
KX2-391.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (727)
729

>  <Formula> (727)
C26H29N3O3

>  <MolWeight> (727)
431.52676

>  <Cat> (727)
S2700

>  <Name> (727)
Tirbanibulin

>  <Synonyms> (727)
KX2-391,KX 01

>  <Target> (727)
Src

>  <Form> (727)
free base

>  <CAS> (727)
897016-82-9

>  <URL> (727)
http://selleckchem.com/products/kx2-391.html

$$$$
CP91149.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (728)
730

>  <Formula> (728)
C21H22ClN3O3

>  <MolWeight> (728)
399.87068

>  <Cat> (728)
S2717

>  <Name> (728)
CP-91149

>  <Synonyms> (728)
N/A

>  <Target> (728)
Phosphorylase

>  <Form> (728)
free base

>  <CAS> (728)
186392-40-5

>  <URL> (728)
http://selleckchem.com/products/cp-91149.html

$$$$
GSK1838705A.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (729)
731

>  <Formula> (729)
C27H29FN8O3

>  <MolWeight> (729)
532.5693632

>  <Cat> (729)
S2703

>  <Name> (729)
GSK1838705A

>  <Synonyms> (729)
N/A

>  <Target> (729)
ALK,IGF-1R

>  <Form> (729)
free base

>  <CAS> (729)
1116235-97-2

>  <URL> (729)
http://selleckchem.com/products/gsk1838705a.html

$$$$
GSK1070916.cdx
csChFnd80/04182514562D

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Aurora Kinase

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free base

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942918-07-2

>  <URL> (730)
http://selleckchem.com/products/gsk1070916.html

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Opioid Receptor

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Hydrochloride

>  <CAS> (731)
244218-51-7

>  <URL> (731)
http://selleckchem.com/products/jtc-801.html

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Fedratinib (TG101348)

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Apoptosis related,c-RET,FLT3,JAK

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free base

>  <CAS> (732)
936091-26-8

>  <URL> (732)
http://selleckchem.com/products/Fedratinib-SAR302503-TG101348.html

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PI3K

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free base

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1007207-67-1

>  <URL> (733)
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    8.4374    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8879    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1903    4.7058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8903    5.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1903    7.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7903    7.1307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0903    5.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7903    4.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    8.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    8.3389    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7903    9.5471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.5471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 12  1  0  0  0  0
 16 17  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 25  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  6  0  0  0
M  END
>  <Mol_ID> (734)
736

>  <Formula> (734)
C23H30N8O3S

>  <MolWeight> (734)
498.6011

>  <Cat> (734)
S2696

>  <Name> (734)
Apitolisib (GDC-0980)

>  <Synonyms> (734)
RG7422, GNE 390

>  <Target> (734)
Apoptosis related,Autophagy,mTOR,PI3K

>  <Form> (734)
free base

>  <CAS> (734)
1032754-93-0

>  <URL> (734)
http://selleckchem.com/products/GDC-0980-RG7422.html

$$$$
Nepicastat hydrochloride.cdx
csChFnd80/04182514562D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.9146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    5.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.4194    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6122    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.6122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5452    5.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4819    6.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7819    7.2956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4125    7.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3757    7.9380    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.8352    3.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1621    3.2470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  3 11  1  0  0  0  0
  1 12  1  0  0  0  0
  9 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 17 18  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (735)
737

>  <Formula> (735)
C14H16ClF2N3S

>  <MolWeight> (735)
331.8117464

>  <Cat> (735)
S2695

>  <Name> (735)
Nepicastat (SYN-117) HCl

>  <Synonyms> (735)
N/A

>  <Target> (735)
Hydroxylase

>  <Form> (735)
Hydrochloride

>  <CAS> (735)
170151-24-3

>  <URL> (735)
http://selleckchem.com/products/nepicastat-hydrochloride.html

$$$$
Brompheniramine maleate.cdx
csChFnd80/04182514562D

 27 27  0  0  0  0  0  0  0  0999 V2000
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0538    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.1024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   12.5289    4.2146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7414    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9496    4.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9496    2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7414    2.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5332    2.8170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7414    6.3097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7414    0.7243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  4  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  4  1  0  0  0  0
  1 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  1  1  0  0  0  0
 16 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 26  2  0  0  0  0
 24 27  2  0  0  0  0
M  END
>  <Mol_ID> (736)
738

>  <Formula> (736)
C20H23BrN2O4

>  <MolWeight> (736)
435.31162

>  <Cat> (736)
S2585

>  <Name> (736)
Brompheniramine hydrogen maleate

>  <Synonyms> (736)
Brompheniramine maleate

>  <Target> (736)
Histamine Receptor

>  <Form> (736)
Maleate

>  <CAS> (736)
980-71-2

>  <URL> (736)
http://selleckchem.com/products/brompheniramine.html

$$$$
CARVEDILOL (carvedilol).cdx
csChFnd80/04182514562D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.0404    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    4.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    5.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    6.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    6.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6735    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8817    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0900    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2982    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5064    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7146    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9229    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1311    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0900    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3393    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5518    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7642    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7642    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5518    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3393    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1311    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9229    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  1  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (737)
739

>  <Formula> (737)
C24H26N2O4

>  <MolWeight> (737)
406.47424

>  <Cat> (737)
S1831

>  <Name> (737)
Carvedilol

>  <Synonyms> (737)
BM-14190, SKF 105517

>  <Target> (737)
Adrenergic Receptor

>  <Form> (737)
free base

>  <CAS> (737)
72956-09-3

>  <URL> (737)
http://selleckchem.com/products/carvedilol.html

$$$$
Phenylephrine hydrochloride.cdx
csChFnd80/04182514562D

 14 13  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    4.0100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1347    3.0188    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  1  0  0  0
  8 13  1  6  0  0  0
M  END
>  <Mol_ID> (738)
740

>  <Formula> (738)
C9H14ClNO2

>  <MolWeight> (738)
203.66596

>  <Cat> (738)
S2569

>  <Name> (738)
Phenylephrine (NCI-C55641) HCl

>  <Synonyms> (738)
NCI-c55641,Phenylephrine hydrochloride,(R)-(-)-Phenylephrine hydrochloride, L-Phenylephrine hydrochloride

>  <Target> (738)
Adrenergic Receptor

>  <Form> (738)
Hydrochloride

>  <CAS> (738)
61-76-7

>  <URL> (738)
http://selleckchem.com/products/Phenylephrine-hydrochloride.html

$$$$
Medroxyprogesterone acetate.cdx
csChFnd80/04182514562D

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    3.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4162    2.8076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0019    6.0278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  9 11  1  0  0  0  0
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 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
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 19 20  2  0  0  0  0
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  5 22  1  1  0  0  0
  9 23  1  1  0  0  0
 12 24  1  1  0  0  0
 10 25  1  6  0  0  0
  7 26  1  6  0  0  0
 11 27  1  6  0  0  0
 17 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
M  END
>  <Mol_ID> (739)
741

>  <Formula> (739)
C24H34O4

>  <MolWeight> (739)
386.52436

>  <Cat> (739)
S2567

>  <Name> (739)
Medroxyprogesterone acetate (NSC-26386)

>  <Synonyms> (739)
MPA, NSC-26386, Medroxyprogesterone 17-acetate, Farlutin

>  <Target> (739)
Estrogen/progestogen Receptor

>  <Form> (739)
Free Base

>  <CAS> (739)
71-58-9

>  <URL> (739)
http://selleckchem.com/products/Medroxyprogesterone-acetate.html

$$$$
ADONITOL.cdx
csChFnd80/04182514562D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  6  0  0  0
  5  9  1  6  0  0  0
  4 10  1  1  0  0  0
M  END
>  <Mol_ID> (740)
742

>  <Formula> (740)
C5H12O5

>  <MolWeight> (740)
152.14578

>  <Cat> (740)
S2612

>  <Name> (740)
Ribitol

>  <Synonyms> (740)
Adonitol

>  <Target> (740)
Anti-infection

>  <Form> (740)
free base

>  <CAS> (740)
488-81-3

>  <URL> (740)
http://selleckchem.com/products/ribitol-adonitol.html

$$$$

csChFnd80/04182514562D

 20 20  0  0  0  0  0  0  0  0999 V2000
    0.1306    3.5252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
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  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
  2 10  2  0  0  0  0
 11 12  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 14  1  0  0  0  0
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 13 17  1  0  0  0  0
 12 13  1  0  0  0  0
  5 11  1  0  0  0  0
M  END
>  <Mol_ID> (741)
743

>  <Formula> (741)
C16H25ClN2O

>  <MolWeight> (741)
296.8355

>  <Cat> (741)
S3189

>  <Name> (741)
Ropinirole HCl

>  <Synonyms> (741)
SKF-101468A

>  <Target> (741)
Dopamine Receptor

>  <Form> (741)
HCl

>  <CAS> (741)
91374-20-8

>  <URL> (741)
http://selleckchem.com/products/ropinirole-hydrochloride.html

$$$$
Flavopiridol hydrochloride.cdx
csChFnd80/04182514562D

 30 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    8.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    6.5455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    8.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455   10.7406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    5.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  6 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
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 23 24  2  0  0  0  0
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 28 23  1  0  0  0  0
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M  END
>  <Mol_ID> (742)
744

>  <Formula> (742)
C21H21Cl2NO5

>  <MolWeight> (742)
438.30114

>  <Cat> (742)
S2679

>  <Name> (742)
Flavopiridol (L86-8275) HCl

>  <Synonyms> (742)
NSC 649890, Alvocidib, HMR-1275, DSP-2033

>  <Target> (742)
Autophagy,CDK,HIV

>  <Form> (742)
Hydrochloride

>  <CAS> (742)
131740-09-5

>  <URL> (742)
http://selleckchem.com/products/flavopiridol-hydrochloride.html

$$$$
PH797804.cdx
csChFnd80/04182514562D

 30 32  0  0  0  0  0  0  0  0999 V2000
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    6.9951   12.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 28 23  1  0  0  0  0
 28 29  1  0  0  0  0
 26 30  1  0  0  0  0
M  END
>  <Mol_ID> (743)
745

>  <Formula> (743)
C22H19BrF2N2O3

>  <MolWeight> (743)
477.2986664

>  <Cat> (743)
S2726

>  <Name> (743)
PH-797804

>  <Synonyms> (743)
N/A

>  <Target> (743)
p38 MAPK

>  <Form> (743)
free base

>  <CAS> (743)
586379-66-0

>  <URL> (743)
http://selleckchem.com/products/ph-797804.html

$$$$
PF299804.cdx
csChFnd80/04182514562D

 33 36  0  0  0  0  0  0  0  0999 V2000
    3.6381    2.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9313    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9271    2.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5166    6.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1399    7.0387    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.1699    4.2404    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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  5  7  2  0  0  0  0
  3  8  1  0  0  0  0
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  8  9  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
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 16 13  1  0  0  0  0
 17 18  1  0  0  0  0
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 22 17  1  0  0  0  0
 14 23  1  0  0  0  0
 22 24  1  0  0  0  0
 13  6  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
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M  END
>  <Mol_ID> (744)
746

>  <Formula> (744)
C24H25ClFN5O2

>  <MolWeight> (744)
469.9390032

>  <Cat> (744)
S2727

>  <Name> (744)
Dacomitinib (PF-00299804)

>  <Synonyms> (744)
PF299804,PF299

>  <Target> (744)
Apoptosis related,EGFR,HER2

>  <Form> (744)
free base

>  <CAS> (744)
1110813-31-4

>  <URL> (744)
http://selleckchem.com/products/pf299804.html

$$$$
INK 128.cdx
csChFnd80/04182514562D

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    3.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (745)
747

>  <Formula> (745)
C15H15N7O

>  <MolWeight> (745)
309.3259

>  <Cat> (745)
S2811

>  <Name> (745)
Sapanisertib (MLN0128)

>  <Synonyms> (745)
INK 128,TAK-228

>  <Target> (745)
mTOR

>  <Form> (745)
free base

>  <CAS> (745)
1224844-38-5

>  <URL> (745)
http://selleckchem.com/products/ink128.html

$$$$
Linagliptin.cdx
csChFnd80/04182514562D

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 27 22  1  0  0  0  0
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 33 34  1  0  0  0  0
 24 35  1  1  0  0  0
M  END
>  <Mol_ID> (746)
748

>  <Formula> (746)
C25H28N8O2

>  <MolWeight> (746)
472.54222

>  <Cat> (746)
S3031

>  <Name> (746)
Linagliptin (BI-1356)

>  <Synonyms> (746)
GSK2118436

>  <Target> (746)
Autophagy,Ferroptosis

>  <Form> (746)
free base

>  <CAS> (746)
668270-12-0

>  <URL> (746)
http://selleckchem.com/products/linagliptin-bi-1356.html

$$$$
SCH727965.cdx
csChFnd80/04182514562D

 29 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (747)
749

>  <Formula> (747)
C21H28N6O2

>  <MolWeight> (747)
396.48602

>  <Cat> (747)
S2768

>  <Name> (747)
Dinaciclib (SCH727965)

>  <Synonyms> (747)
PS-095760

>  <Target> (747)
Caspase,CDK

>  <Form> (747)
free base

>  <CAS> (747)
779353-01-4

>  <URL> (747)
http://selleckchem.com/products/dinaciclib-sch727965.html

$$$$
MK-5108.cdx
csChFnd80/04182514562D

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    3.6331    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 12  8  2  0  0  0  0
  6 13  1  0  0  0  0
 14 13  1  6  0  0  0
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 14 20  1  1  0  0  0
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M  END
>  <Mol_ID> (748)
750

>  <Formula> (748)
C22H21ClFN3O3S

>  <MolWeight> (748)
461.9368432

>  <Cat> (748)
S2770

>  <Name> (748)
MK-5108 (VX-689)

>  <Synonyms> (748)
N/A

>  <Target> (748)
Aurora Kinase,Autophagy

>  <Form> (748)
free base

>  <CAS> (748)
1010085-13-8

>  <URL> (748)
http://selleckchem.com/products/mk-5108-vx-689.html

$$$$
CP868569.cdx
csChFnd80/04182514562D

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    0.0000    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4404    7.0344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3739    5.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3739    4.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9739    4.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9739    3.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3739    3.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7739    4.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
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 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
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 25 21  1  0  0  0  0
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 26 27  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
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 28 32  1  0  0  0  0
 14 33  1  0  0  0  0
M  END
>  <Mol_ID> (749)
751

>  <Formula> (749)
C26H29N5O2

>  <MolWeight> (749)
443.54076

>  <Cat> (749)
S2730

>  <Name> (749)
Crenolanib (CP-868596)

>  <Synonyms> (749)
ARO 002

>  <Target> (749)
FLT3,Mitophagy,PDGFR

>  <Form> (749)
free base

>  <CAS> (749)
670220-88-9

>  <URL> (749)
http://selleckchem.com/products/crenolanib-cp-868596.html

$$$$
Erdosteine.cdx
csChFnd80/04182514562D

 15 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.3422    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0184    3.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6356    3.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6276    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4498    1.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6622    1.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8747    1.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0871    1.9879    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2995    1.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5120    1.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7244    1.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6622    3.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5120    3.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 14  2  0  0  0  0
 12 15  2  0  0  0  0
M  END
>  <Mol_ID> (750)
752

>  <Formula> (750)
C8H11NO4S2

>  <MolWeight> (750)
249.30724

>  <Cat> (750)
S1825

>  <Name> (750)
Erdosteine

>  <Synonyms> (750)
KW-9144,RV 144

>  <Target> (750)
NF-¦ÊB

>  <Form> (750)
free base

>  <CAS> (750)
84611-23-4

>  <URL> (750)
http://selleckchem.com/products/erdosteine.html

$$$$
BENICAR (olmesartan medoxomil).cdx
csChFnd80/04182514562D

 41 45  0  0  0  0  0  0  0  0999 V2000
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    9.3181    7.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8855    8.4495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4855    8.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529    7.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7181    7.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4181    8.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8181    8.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6654    9.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2329   10.8527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2779    9.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9654   10.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4240    6.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    7.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
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  6 14  1  0  0  0  0
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 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 19 20  1  0  0  0  0
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 22 24  1  0  0  0  0
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 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
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 31 32  2  0  0  0  0
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 35 36  2  0  0  0  0
 36 31  1  0  0  0  0
 36 37  1  0  0  0  0
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 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 37  1  0  0  0  0
M  END
>  <Mol_ID> (751)
753

>  <Formula> (751)
C29H30N6O6

>  <MolWeight> (751)
558.5851

>  <Cat> (751)
S1604

>  <Name> (751)
Olmesartan Medoxomil

>  <Synonyms> (751)
CS-866,RNH-6270

>  <Target> (751)
Angiotensin Receptor

>  <Form> (751)
free base

>  <CAS> (751)
144689-63-4

>  <URL> (751)
http://selleckchem.com/products/olmesartan-medoxomil-Benicar.html

$$$$
PAC1.cdx
csChFnd80/04182514562D

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    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5282    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  3  9  1  0  0  0  0
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 13  3  1  0  0  0  0
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M  END
>  <Mol_ID> (752)
754

>  <Formula> (752)
C23H28N4O2

>  <MolWeight> (752)
392.49402

>  <Cat> (752)
S2738

>  <Name> (752)
PAC-1

>  <Synonyms> (752)
N/A

>  <Target> (752)
Caspase

>  <Form> (752)
free base

>  <CAS> (752)
315183-21-2

>  <URL> (752)
http://selleckchem.com/products/pac-1.html

$$$$
Pramipexole.cdx
csChFnd80/04182514562D

 14 15  0  0  0  0  0  0  0  0999 V2000
    4.8329    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8329    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4122    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    2.5326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8073    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  5  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (753)
755

>  <Formula> (753)
C10H17N3S

>  <MolWeight> (753)
211.32708

>  <Cat> (753)
S2460

>  <Name> (753)
Pramipexole

>  <Synonyms> (753)
SND 919,Mirapexin,Sifrol,Mirapex

>  <Target> (753)
Dopamine Receptor

>  <Form> (753)
Free Base

>  <CAS> (753)
104632-26-0

>  <URL> (753)
http://selleckchem.com/products/Pramipexole-Mirapex.html

$$$$
AG-1478.cdx
csChFnd80/04182514562D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.7951    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0951    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9951    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9927    3.6331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3927    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    4.8455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0927    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4927    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1927    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4927    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0927    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1903    1.2124    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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  6 13  1  0  0  0  0
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 13 16  1  0  0  0  0
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 21 12  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (754)
756

>  <Formula> (754)
C16H14ClN3O2

>  <MolWeight> (754)
315.75426

>  <Cat> (754)
S2728

>  <Name> (754)
AG-1478 (Tyrphostin AG-1478)

>  <Synonyms> (754)
NSC 693255

>  <Target> (754)
EGFR,HCV,PI4K

>  <Form> (754)
free base

>  <CAS> (754)
153436-53-4,175178-82-2

>  <URL> (754)
http://selleckchem.com/products/ag-1478-tyrphostin-ag-1478.html

$$$$
PF-04691502.cdx
csChFnd80/04182514562D

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.2082    8.3879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    9.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    2.0927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2209    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
  8 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
  6 18  1  0  0  0  0
  2 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22  7  1  6  0  0  0
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 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  1  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (755)
757

>  <Formula> (755)
C22H27N5O4

>  <MolWeight> (755)
425.48088

>  <Cat> (755)
S2743

>  <Name> (755)
PF-04691502

>  <Synonyms> (755)
PF4691502

>  <Target> (755)
Akt,Apoptosis related,mTOR,PI3K

>  <Form> (755)
free base

>  <CAS> (755)
1013101-36-4

>  <URL> (755)
http://selleckchem.com/products/pf-04691502.html

$$$$
Adenine hydrochloride.cdx
csChFnd80/04182514562D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.1544    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3668    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9397    1.4097    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
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  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (756)
758

>  <Formula> (756)
C5H6ClN5

>  <MolWeight> (756)
171.58764

>  <Cat> (756)
S1983

>  <Name> (756)
Adenine HCl

>  <Synonyms> (756)
6-Aminopurine hydrochloride

>  <Target> (756)
DNA/RNA Synthesis

>  <Form> (756)
Hydrochloride

>  <CAS> (756)
2922-28-3

>  <URL> (756)
http://selleckchem.com/products/adenine-hydrochloride.html

$$$$
Benidipine hydrochloride.cdx
csChFnd80/04182514562D

 38 40  0  0  0  0  0  0  0  0999 V2000
   12.1033    5.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.3458    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (757)
759

>  <Formula> (757)
C28H32ClN3O6

>  <MolWeight> (757)
542.02318

>  <Cat> (757)
S2017

>  <Name> (757)
Benidipine HCl

>  <Synonyms> (757)
KW-3049,(¡À)- Benidipine

>  <Target> (757)
Calcium Channel

>  <Form> (757)
Hydrochloride

>  <CAS> (757)
91599-74-5

>  <URL> (757)
http://selleckchem.com/products/benidipine-hydrochloride.html

$$$$
RS-127445.cdx
csChFnd80/04182514562D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (758)
760

>  <Formula> (758)
C17H16FN3

>  <MolWeight> (758)
281.3274432

>  <Cat> (758)
S2698

>  <Name> (758)
RS-127445

>  <Synonyms> (758)
MT500

>  <Target> (758)
5-HT Receptor

>  <Form> (758)
free base

>  <CAS> (758)
199864-87-4

>  <URL> (758)
http://selleckchem.com/products/rs-127445.html

$$$$
Fluticasone propionate.cdx
csChFnd80/04182514562D

 36 39  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.0019    6.0278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2143    6.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4268    6.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6350    6.7253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2143    8.1229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    8.1278    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    8.1253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1770    7.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    8.1253    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
  7 24  1  6  0  0  0
 10 25  1  6  0  0  0
 11 26  1  6  0  0  0
 16 27  1  6  0  0  0
 17 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  2  0  0  0  0
 23 33  1  0  0  0  0
 23 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (759)
761

>  <Formula> (759)
C25H31F3O5S

>  <MolWeight> (759)
500.5708496

>  <Cat> (759)
S1992

>  <Name> (759)
Fluticasone propionate

>  <Synonyms> (759)
CCI-187881

>  <Target> (759)
Glucocorticoid Receptor

>  <Form> (759)
free base

>  <CAS> (759)
80474-14-2

>  <URL> (759)
http://selleckchem.com/products/fluticasone-propionate-Flonase-Veramyst.html

$$$$
Formoterol fumarate.cdx
csChFnd80/04182514562D

 58 59  0  0  0  0  0  0  0  0999 V2000
   23.4623    5.8479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6747    6.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8829    5.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0911    6.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   29.5076    6.5479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.2994    4.4552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6747    7.9431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0288   10.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7277   11.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0288   12.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6310   12.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9320   11.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6417   10.1466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.0288    1.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7277    2.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0288    3.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 54 58  2  0  0  0  0
M  END
>  <Mol_ID> (760)
762

>  <Formula> (760)
C42H52N4O12

>  <MolWeight> (760)
804.88188

>  <Cat> (760)
S2020

>  <Name> (760)
Formoterol Hemifumarate

>  <Synonyms> (760)
Eformoterol, CGP 25827A, NSC 299587, YM 08316,Formoterol fumarate

>  <Target> (760)
Adrenergic Receptor

>  <Form> (760)
Hemifumarate

>  <CAS> (760)
43229-80-7

>  <URL> (760)
http://selleckchem.com/products/formoterol-hemifumarate.html

$$$$
Ketotifen fumarate.cdx
csChFnd80/04182514562D

 30 32  0  0  0  0  0  0  0  0999 V2000
    1.2570    3.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2570    1.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3515    0.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7164    1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3239    2.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7164    3.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3515    3.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5051    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5086    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7200    2.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0960    2.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3084    3.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5166    2.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7249    3.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8877    3.3344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0960    1.2417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  7  1  2  0  0  0  0
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 10  1  1  0  0  0  0
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  6 12  2  0  0  0  0
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 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
  4 19  1  0  0  0  0
 19 20  2  0  0  0  0
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 22  5  1  0  0  0  0
 23 24  1  0  0  0  0
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 26 29  1  0  0  0  0
 26 30  2  0  0  0  0
M  END
>  <Mol_ID> (761)
763

>  <Formula> (761)
C23H23NO5S

>  <MolWeight> (761)
425.49742

>  <Cat> (761)
S2024

>  <Name> (761)
Ketotifen Fumarate

>  <Synonyms> (761)
HC 20511 fumarate

>  <Target> (761)
Histamine Receptor

>  <Form> (761)
Fumarate

>  <CAS> (761)
34580-14-8

>  <URL> (761)
http://selleckchem.com/products/ketotifen-fumarate-zaditor.html

$$$$
Lacidipine.cdx
csChFnd80/04182514562D

 33 34  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0664    5.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    6.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    7.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    8.5495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4928    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8928    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5928    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5928    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2977    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.3422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  9 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 15 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  5 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
  8 20  1  0  0  0  0
 20 33  2  0  0  0  0
M  END
>  <Mol_ID> (762)
764

>  <Formula> (762)
C26H33NO6

>  <MolWeight> (762)
455.54332

>  <Cat> (762)
S1994

>  <Name> (762)
Lacidipine

>  <Synonyms> (762)
GX-1048, GR-43659X, SN-305

>  <Target> (762)
Calcium Channel

>  <Form> (762)
free base

>  <CAS> (762)
103890-78-4

>  <URL> (762)
http://selleckchem.com/products/lacidipine-lacipil-motens.html

$$$$
MIRTAZAPINE (mirtazapine).cdx
csChFnd80/04182514562D

 20 23  0  0  0  0  0  0  0  0999 V2000
    3.9370    0.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    0.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    3.4117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    3.4117    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.3641    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    0.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    2.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2246    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5624    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8739    1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8476    2.7298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3370    4.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    5.8366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    5.8366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5370    4.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5394    7.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  1  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  3  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19  5  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (763)
765

>  <Formula> (763)
C17H19N3

>  <MolWeight> (763)
265.35286

>  <Cat> (763)
S2016

>  <Name> (763)
Mirtazapine

>  <Synonyms> (763)
Org3770,6-Azamianserin

>  <Target> (763)
5-HT Receptor

>  <Form> (763)
free base

>  <CAS> (763)
85650-52-8

>  <URL> (763)
http://selleckchem.com/products/mirtazapine-remeron-avanza.html

$$$$
Mometasone furoate.cdx
csChFnd80/04182514562D

 37 41  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2395    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8143    5.3326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9395    7.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0271    6.6849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3395    7.1974    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.2143    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9119    4.1244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9119    6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3042    6.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5953    8.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3829    8.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3425    7.8198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 10 24  1  6  0  0  0
 11 25  1  6  0  0  0
 16 26  1  6  0  0  0
 17 27  1  6  0  0  0
 23 28  1  0  0  0  0
 23 29  2  0  0  0  0
 28 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 33  1  0  0  0  0
M  END
>  <Mol_ID> (764)
766

>  <Formula> (764)
C27H30Cl2O6

>  <MolWeight> (764)
521.4295

>  <Cat> (764)
S1987

>  <Name> (764)
Mometasone furoate

>  <Synonyms> (764)
SCH-32088,mometasone 17-furoate

>  <Target> (764)
Glucocorticoid Receptor

>  <Form> (764)
Furoate

>  <CAS> (764)
83919-23-7

>  <URL> (764)
http://selleckchem.com/products/mometasone-furoate.html

$$$$
Pyridoxine hydrochloride.cdx
csChFnd80/04182514562D

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.8000    1.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.6461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    5.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9275    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
  2  7  1  0  0  0  0
  9 10  1  0  0  0  0
  3  9  1  0  0  0  0
  5 11  1  0  0  0  0
  4 12  1  0  0  0  0
M  END
>  <Mol_ID> (765)
767

>  <Formula> (765)
C8H12ClNO3

>  <MolWeight> (765)
205.63878

>  <Cat> (765)
S3113

>  <Name> (765)
Pyridoxine HCl

>  <Synonyms> (765)
Vitamin B6,Pyridoxol hydrochloride

>  <Target> (765)
Vitamin

>  <Form> (765)
Hydrochloride

>  <CAS> (765)
58-56-0

>  <URL> (765)
http://selleckchem.com/products/pyridoxine-hydrochloride.html

$$$$
Tetracaine hydrochloride.cdx
csChFnd80/04182514562D

 20 19  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    3.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.8098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    3.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    3.5098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.9098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7758    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 12 19  2  0  0  0  0
M  END
>  <Mol_ID> (766)
768

>  <Formula> (766)
C15H25ClN2O2

>  <MolWeight> (766)
300.8242

>  <Cat> (766)
S2573

>  <Name> (766)
Tetracaine HCl

>  <Synonyms> (766)
Amethocaine hydrochloride

>  <Target> (766)
Calcium Channel

>  <Form> (766)
Hydrochloride

>  <CAS> (766)
136-47-0

>  <URL> (766)
http://selleckchem.com/products/tetracaine-hydrochloride-pontocaine.html

$$$$
Urapidil hydrochloride.cdx
csChFnd80/04182514562D

 29 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.6958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.5958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.7910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.5983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    5.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.6983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    3.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    3.2983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    5.3983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    1.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    0.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    1.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    2.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    3.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    4.6958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    5.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7805    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  9  2  0  0  0  0
  1 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (767)
769

>  <Formula> (767)
C20H30ClN5O3

>  <MolWeight> (767)
423.9369

>  <Cat> (767)
S2025

>  <Name> (767)
Urapidil HCl

>  <Synonyms> (767)
N/A

>  <Target> (767)
5-HT Receptor

>  <Form> (767)
Hydrochloride

>  <CAS> (767)
64887-14-5

>  <URL> (767)
http://selleckchem.com/products/urapidil-hydrochloride.html

$$$$
Aspartame.cdx
csChFnd80/04182514562D

 21 21  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.4024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8582    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    1.4049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4955    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    0.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330    5.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    5.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 13 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 13  1  0  0  0  0
  5 21  1  1  0  0  0
M  END
>  <Mol_ID> (768)
770

>  <Formula> (768)
C14H18N2O5

>  <MolWeight> (768)
294.30312

>  <Cat> (768)
S2036

>  <Name> (768)
Aspartame

>  <Synonyms> (768)
SC-18862,Nutrasweet

>  <Target> (768)
Others

>  <Form> (768)
free base

>  <CAS> (768)
22839-47-0

>  <URL> (768)
http://selleckchem.com/products/aspartame.html

$$$$
Bifonazole.cdx
csChFnd80/04182514562D

 24 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7657    7.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3331    8.4447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9331    8.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    7.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
  8 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  8  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
M  END
>  <Mol_ID> (769)
771

>  <Formula> (769)
C22H18N2

>  <MolWeight> (769)
310.39172

>  <Cat> (769)
S1854

>  <Name> (769)
Bifonazole

>  <Synonyms> (769)
Bay h 4502,(¡À)-bifonazole

>  <Target> (769)
Fungal

>  <Form> (769)
free base

>  <CAS> (769)
60628-96-8

>  <URL> (769)
http://selleckchem.com/products/bifonazole.html

$$$$
Butoconazole nitrate.cdx
csChFnd80/04182514562D

 29 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9707    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0707    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    7.7707    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1659    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    7.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2085    3.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779    3.2873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    4.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3411    5.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    7.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    7.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    9.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    9.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    9.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    9.8659    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3740    1.2082    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.0716    2.4165    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.0716    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9788    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  6 14  1  0  0  0  0
 12 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 11  1  0  0  0  0
 15 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 15  1  0  0  0  0
 22 25  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (770)
772

>  <Formula> (770)
C19H18Cl3N3O3S

>  <MolWeight> (770)
474.78852

>  <Cat> (770)
S1833

>  <Name> (770)
Butoconazole nitrate

>  <Synonyms> (770)
RS-35887

>  <Target> (770)
Fungal,IFN,Interleukins,TNF-alpha

>  <Form> (770)
Nitrate

>  <CAS> (770)
64872-77-1

>  <URL> (770)
http://selleckchem.com/products/butoconazole-nitrate.html

$$$$
Ganciclovir.cdx
csChFnd80/04182514562D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    1.6169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    2.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    3.8822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    0.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7604    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6939    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2628    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0585    0.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1963    3.4004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9921    1.7835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
  7 11  1  0  0  0  0
  6 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (771)
773

>  <Formula> (771)
C9H13N5O4

>  <MolWeight> (771)
255.23062

>  <Cat> (771)
S1878

>  <Name> (771)
Ganciclovir (BW 759)

>  <Synonyms> (771)
RS-21592, BW-759, 2'-Nor-2'-deoxyguanosine

>  <Target> (771)
CMV

>  <Form> (771)
free base

>  <CAS> (771)
82410-32-0

>  <URL> (771)
http://selleckchem.com/products/ganciclovir.html

$$$$
Phentolamine mesilate.cdx
csChFnd80/04182514562D

 26 27  0  0  0  0  0  0  0  0999 V2000
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4910    6.2850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1216    6.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4216    5.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3583    4.3233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0498    4.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4498    4.5792    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.8498    4.5792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4498    5.9743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4498    3.1792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  1  1  0  0  0  0
  3 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  3  1  0  0  0  0
  7 16  1  0  0  0  0
 13 17  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21  5  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  2  0  0  0  0
M  END
>  <Mol_ID> (772)
774

>  <Formula> (772)
C18H23N3O4S

>  <MolWeight> (772)
377.45792

>  <Cat> (772)
S2038

>  <Name> (772)
Phentolamine Mesylate

>  <Synonyms> (772)
Phentolamine methanesulfonate

>  <Target> (772)
Adrenergic Receptor

>  <Form> (772)
Mesylate

>  <CAS> (772)
65-28-1

>  <URL> (772)
http://selleckchem.com/products/phentolamine-mesilate.html

$$$$
Uridine.cdx
csChFnd80/04182514562D

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.6315    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6315    3.6555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8440    2.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    3.6555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8440    5.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2646    5.7531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8440    1.5604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4233    2.9579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1443    3.5274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075    2.4870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9075    1.2745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2769    1.5656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8200    2.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3401    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3137    0.6321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  5  7  2  0  0  0  0
  3  8  2  0  0  0  0
  9  2  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 11 14  1  1  0  0  0
 14 15  1  0  0  0  0
 12 16  1  6  0  0  0
 13 17  1  6  0  0  0
M  END
>  <Mol_ID> (773)
775

>  <Formula> (773)
C9H12N2O6

>  <MolWeight> (773)
244.20138

>  <Cat> (773)
S2029

>  <Name> (773)
Uridine

>  <Synonyms> (773)
NSC 20256,¦Â-Uridine, Uridin

>  <Target> (773)
DNA/RNA Synthesis

>  <Form> (773)
free base

>  <CAS> (773)
58-96-8

>  <URL> (773)
http://selleckchem.com/products/uridine.html

$$$$
ENALAPRILAT (enalaprilat).cdx
csChFnd80/04182514562D

 27 26  0  0  0  0  0  0  0  0999 V2000
    7.0393    2.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0393    0.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2517    0.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4642    0.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4642    2.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2517    2.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6724    2.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8806    2.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0889    2.8700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0889    4.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8806    4.9628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2971    4.9628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3013    2.1700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5137    2.8700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.7262    2.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5137    4.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9344    2.8676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7262    0.7749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2134    2.2982    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.1502    3.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4502    4.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0807    4.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5034    0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4666    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8303    0.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1920    2.4814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7921    2.4814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  9 13  1  1  0  0  0
 14 15  1  0  0  0  0
 14 16  1  1  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
 14 13  1  0  0  0  0
 19 23  1  1  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (774)
776

>  <Formula> (774)
C18H28N2O7

>  <MolWeight> (774)
384.42412

>  <Cat> (774)
S1657

>  <Name> (774)
Enalaprilat Dihydrate

>  <Synonyms> (774)
MK-422 Dihydrate

>  <Target> (774)
RAAS

>  <Form> (774)
Dihydrate

>  <CAS> (774)
84680-54-6

>  <URL> (774)
http://selleckchem.com/products/Enalaprilat.html

$$$$
Cefoperazone acid.cdx
csChFnd80/04182514562D

 45 49  0  0  0  0  0  0  0  0999 V2000
    5.8404   11.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8404   10.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529    9.6324    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653   10.3324    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2653   11.7324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529   12.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6653   10.3324    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6653   11.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322   12.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529   13.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2611   14.5251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446   14.5251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240   11.7324    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157   12.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694   13.8223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   14.1134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.9009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368   11.8605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6467   10.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6518   12.7189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6518    9.3459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9994    9.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3605   11.0545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9859    8.7204    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3335    9.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6248    7.3728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6114    6.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2503    5.0387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9590    6.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8980    4.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5356    3.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5256    2.3341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8779    2.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2402    4.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3235    8.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6758    8.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0381    9.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0482   10.7962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6959   10.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3857   10.1673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    5.6629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1880    2.9630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1645    0.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1510    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    8.9324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  7 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
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 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 28  1  0  0  0  0
 25 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 25  1  0  0  0  0
 37 40  1  0  0  0  0
 30 41  2  0  0  0  0
 31 42  2  0  0  0  0
 32 43  1  0  0  0  0
 43 44  1  0  0  0  0
  4 45  1  6  0  0  0
M  END
>  <Mol_ID> (775)
777

>  <Formula> (775)
C25H27N9O8S2

>  <MolWeight> (775)
645.66738

>  <Cat> (775)
S1611

>  <Name> (775)
Cefoperazone

>  <Synonyms> (775)
N/A

>  <Target> (775)
Antibiotics

>  <Form> (775)
free base

>  <CAS> (775)
62893-19-0

>  <URL> (775)
http://selleckchem.com/products/cefoperazone-cefobid.html

$$$$
Acemetacin.cdx
csChFnd80/04182514562D

 29 31  0  0  0  0  0  0  0  0999 V2000
    6.6139    8.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6139    6.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4812    6.1728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9139    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3139    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7465    6.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2139    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9139    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3139    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0139    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1544    6.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8643    7.9686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1176    5.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0114    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3139    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0734    6.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1101    5.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4370    6.1015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4738    5.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8007    5.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8374    4.6656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0907    6.9638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8201    4.3057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    6.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7457    5.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368    3.7968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3683    3.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4087    4.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8633    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  2  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 17 23  2  0  0  0  0
 13 24  2  0  0  0  0
 24 25  1  0  0  0  0
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 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 13  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (776)
778

>  <Formula> (776)
C21H18ClNO6

>  <MolWeight> (776)
415.82372

>  <Cat> (776)
S2602

>  <Name> (776)
Acemetacin

>  <Synonyms> (776)
K-708,TVX 1322

>  <Target> (776)
COX

>  <Form> (776)
free base

>  <CAS> (776)
53164-05-9

>  <URL> (776)
http://selleckchem.com/products/acemetacin-emflex.html

$$$$
NATACYN (natamycin).cdx
csChFnd80/04182514562D

 50 53  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.4997    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9246    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3495    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743    7.7146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5619    8.4146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9868    8.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    9.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743   10.5195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3495   10.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    9.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246   10.5195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7121    9.8195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.7121    8.4146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    8.4146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458   10.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    9.8195    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4291    8.4146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6458    7.7122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8624    8.4146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624   11.2244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167   10.5195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    6.3122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6458    9.1171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121   11.2195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  6  1  1  0  0  0  0
  3  7  1  6  0  0  0
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  1 11  1  6  0  0  0
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 34 35  1  0  0  0  0
 31 36  1  6  0  0  0
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 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 35  1  0  0  0  0
 35 43  1  6  0  0  0
 39 44  1  1  0  0  0
 40 45  1  6  0  0  0
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 48 13  1  0  0  0  0
 41 49  1  6  0  0  0
 30 50  1  6  0  0  0
 50 31  1  0  0  0  0
M  END
>  <Mol_ID> (777)
779

>  <Formula> (777)
C33H47NO13

>  <MolWeight> (777)
665.72518

>  <Cat> (777)
S1517

>  <Name> (777)
Natamycin

>  <Synonyms> (777)
Pimaricin

>  <Target> (777)
Fungal

>  <Form> (777)
free base

>  <CAS> (777)
7681-93-8

>  <URL> (777)
http://selleckchem.com/products/Natamycin(Pimaricin).html

$$$$
Nystatin (Fungicidin).cdx
csChFnd80/04182514562D

 67 69  0  0  0  0  0  0  0  0999 V2000
    2.4207    9.7879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    8.3879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    9.7879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4828   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7575   10.4879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3948    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3948    9.7879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1823   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6072    7.6879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.8196    8.3879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.8196    9.7879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.6072   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.6879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    6.2879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6953    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0279   10.4854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7575   11.8830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3948   11.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0279    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2361    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0279    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3948    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6030    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.6030    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.8154    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.0279    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.0279    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.8154    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3948    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8154    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2361    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2361    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2507    3.1328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3072    6.4754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  6  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12  8  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 16 17  1  0  0  0  0
 17 14  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
  2 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 24  1  0  0  0  0
 32 45  2  0  0  0  0
 45 33  1  0  0  0  0
  1 46  1  6  0  0  0
 29 47  1  6  0  0  0
 26 48  1  6  0  0  0
 28 49  1  1  0  0  0
 20 50  1  1  0  0  0
 22 51  1  1  0  0  0
 25 52  1  1  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
 43 55  1  1  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 56  1  0  0  0  0
 57 62  1  1  0  0  0
 58 63  1  1  0  0  0
 60 64  1  1  0  0  0
 59 65  1  6  0  0  0
 56 66  1  6  0  0  0
 24 67  1  1  0  0  0
M  END
>  <Mol_ID> (778)
780

>  <Formula> (778)
C47H75NO17

>  <MolWeight> (778)
926.0949

>  <Cat> (778)
S1934

>  <Name> (778)
Nystatin (Fungicidin)

>  <Synonyms> (778)
Fungicidin

>  <Target> (778)
Antibiotics for Mammalian Cell Culture,Fungal

>  <Form> (778)
free base

>  <CAS> (778)
62997-67-5

>  <URL> (778)
http://selleckchem.com/products/Nystatin(Mycostatin).html

$$$$
Clobetasol propionate.cdx
csChFnd80/04182514562D

 36 39  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6372    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    6.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1770    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    6.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    8.1278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6372    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0268    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2392    5.3326    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    6.7278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 16 24  1  1  0  0  0
 14 25  1  6  0  0  0
 17 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  2  0  0  0  0
 10 31  1  6  0  0  0
 11 32  1  6  0  0  0
 16 33  1  6  0  0  0
 23 34  1  0  0  0  0
 34 35  1  0  0  0  0
 23 36  2  0  0  0  0
M  END
>  <Mol_ID> (779)
781

>  <Formula> (779)
C25H32ClFO5

>  <MolWeight> (779)
466.9699832

>  <Cat> (779)
S2584

>  <Name> (779)
Clobetasol propionate

>  <Synonyms> (779)
CGP9555, CCl 4725

>  <Target> (779)
Glucocorticoid Receptor

>  <Form> (779)
free base

>  <CAS> (779)
25122-46-7

>  <URL> (779)
http://selleckchem.com/products/clobetasol-propionate.html

$$$$
Lonidamine.cdx
csChFnd80/04182514562D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.4963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    4.6289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    5.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    6.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    0.7467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2539    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4889    5.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8583    5.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2909    6.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3542    7.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    7.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0578    3.8786    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6556    7.1180    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 11 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 11  1  0  0  0  0
 15 20  1  0  0  0  0
 17 21  1  0  0  0  0
M  END
>  <Mol_ID> (780)
782

>  <Formula> (780)
C15H10Cl2N2O2

>  <MolWeight> (780)
321.1581

>  <Cat> (780)
S2610

>  <Name> (780)
Lonidamine (AF-1890)

>  <Synonyms> (780)
Diclondazolic Acid, DICA

>  <Target> (780)
Carbohydrate Metabolism,Others

>  <Form> (780)
free base

>  <CAS> (780)
50264-69-2

>  <URL> (780)
http://selleckchem.com/products/lonidamine.html

$$$$
L-Thyroxine.cdx
csChFnd80/04182514562D

 24 25  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    5.6097    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4024    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.2073    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    3.5073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1412    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    3.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    5.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  1  0  0  0  0
  2  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 16 17  1  0  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 20 24  1  1  0  0  0
M  END
>  <Mol_ID> (781)
783

>  <Formula> (781)
C15H11I4NO4

>  <MolWeight> (781)
776.87002

>  <Cat> (781)
S2599

>  <Name> (781)
L-Thyroxine

>  <Synonyms> (781)
NSC 36397,Levothyroxine

>  <Target> (781)
THR

>  <Form> (781)
free base

>  <CAS> (781)
51-48-9

>  <URL> (781)
http://selleckchem.com/products/l-thyroxine.html

$$$$
Miglitol.cdx
csChFnd80/04182514562D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.0951    1.2082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4951    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0951    3.6331    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3951    2.4207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3976    4.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    6.0538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5903    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6903    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  6  0  0  0
  1  8  1  6  0  0  0
  6  9  1  1  0  0  0
  4 10  1  1  0  0  0
 10 11  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (782)
784

>  <Formula> (782)
C8H17NO5

>  <MolWeight> (782)
207.22428

>  <Cat> (782)
S2589

>  <Name> (782)
Miglitol

>  <Synonyms> (782)
BAY-M-1099,Glyset

>  <Target> (782)
Carbohydrate Metabolism

>  <Form> (782)
free base

>  <CAS> (782)
72432-03-2

>  <URL> (782)
http://selleckchem.com/products/miglitol-glyset.html

$$$$
Pioglitazone.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (783)
785

>  <Formula> (783)
C19H20N2O3S

>  <MolWeight> (783)
356.4387

>  <Cat> (783)
S2590

>  <Name> (783)
Pioglitazone (AD-4833)

>  <Synonyms> (783)
U 72107

>  <Target> (783)
PPAR

>  <Form> (783)
Free Base

>  <CAS> (783)
111025-46-8

>  <URL> (783)
https://www.selleckchem.com/products/pioglitazone.html

$$$$
Tetracycline hydrochloride.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (784)
786

>  <Formula> (784)
C22H25ClN2O8

>  <MolWeight> (784)
480.8955

>  <Cat> (784)
S2574

>  <Name> (784)
Tetracycline HCl

>  <Synonyms> (784)
NCI-c55561

>  <Target> (784)
Antibiotics,Antibiotics for Mammalian Cell Culture,Selection Antibiotics for Transfected Cell

>  <Form> (784)
Hydrochloride

>  <CAS> (784)
64-75-5

>  <URL> (784)
http://selleckchem.com/products/tetracycline-hydrochloride.html

$$$$
Thiamphenicol.cdx
csChFnd80/04182514562D

 21 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (785)
787

>  <Formula> (785)
C12H15Cl2NO5S

>  <MolWeight> (785)
356.2222

>  <Cat> (785)
S2583

>  <Name> (785)
Thiamphenicol

>  <Synonyms> (785)
Thiophenicol,Dextrosulphenidol

>  <Target> (785)
Antibiotics

>  <Form> (785)
free base

>  <CAS> (785)
15318-45-3

>  <URL> (785)
http://selleckchem.com/products/thiamphenicol-thiophenicol.html

$$$$
Tolfenamic acid.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (786)
788

>  <Formula> (786)
C14H12ClNO2

>  <MolWeight> (786)
261.70358

>  <Cat> (786)
S1959

>  <Name> (786)
Tolfenamic Acid

>  <Synonyms> (786)
Clotam

>  <Target> (786)
COX

>  <Form> (786)
free base

>  <CAS> (786)
13710-19-5

>  <URL> (786)
http://selleckchem.com/products/tolfenamic-acid.html

$$$$
Tolvaptan.cdx
csChFnd80/04182514562D

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 19 20  1  0  0  0  0
  4 21  1  0  0  0  0
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 26  4  1  0  0  0  0
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 30 26  1  0  0  0  0
 28 31  1  0  0  0  0
 24 32  1  0  0  0  0
M  END
>  <Mol_ID> (787)
789

>  <Formula> (787)
C26H25ClN2O3

>  <MolWeight> (787)
448.9413

>  <Cat> (787)
S2593

>  <Name> (787)
Tolvaptan

>  <Synonyms> (787)
OPC-41061

>  <Target> (787)
Vasopressin Receptor

>  <Form> (787)
free base

>  <CAS> (787)
150683-30-0

>  <URL> (787)
http://selleckchem.com/products/tolvaptan-opc-41061.html

$$$$
Zidovudine.cdx
csChFnd80/04182514562D

 19 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    9.3361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207   11.4313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   10.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2880    5.0181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5533    5.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
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M  END
>  <Mol_ID> (788)
790

>  <Formula> (788)
C10H13N5O4

>  <MolWeight> (788)
267.24132

>  <Cat> (788)
S2579

>  <Name> (788)
Zidovudine

>  <Synonyms> (788)
Azidothymidine, NSC 602670,Retrovir

>  <Target> (788)
CRISPR/Cas9,Reverse Transcriptase

>  <Form> (788)
free base

>  <CAS> (788)
30516-87-1

>  <URL> (788)
http://selleckchem.com/products/zidovudine-retrovir.html

$$$$
Genipin.cdx
csChFnd80/04182514562D

 18 19  0  0  0  0  0  0  0  0999 V2000
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    3.7564    4.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  2  0  0  0  0
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 14 15  1  0  0  0  0
  5 16  1  1  0  0  0
  4 17  1  1  0  0  0
  6 18  1  1  0  0  0
M  END
>  <Mol_ID> (789)
791

>  <Formula> (789)
C11H14O5

>  <MolWeight> (789)
226.22586

>  <Cat> (789)
S2412

>  <Name> (789)
Genipin

>  <Synonyms> (789)
(+)-Genipin

>  <Target> (789)
Apoptosis related

>  <Form> (789)
free base

>  <CAS> (789)
6902-77-8

>  <URL> (789)
http://selleckchem.com/products/genipin.html

$$$$
Geniposide.cdx
csChFnd80/04182514562D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.4165    8.3903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4165    6.9903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.0496    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6289   10.4854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10  9  1  1  0  0  0
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 17 29  1  1  0  0  0
M  END
>  <Mol_ID> (790)
792

>  <Formula> (790)
C17H24O10

>  <MolWeight> (790)
388.36646

>  <Cat> (790)
S2411

>  <Name> (790)
Geniposide

>  <Synonyms> (790)
N/A

>  <Target> (790)
Immunology & Inflammation related

>  <Form> (790)
free base

>  <CAS> (790)
24512-63-8

>  <URL> (790)
http://selleckchem.com/products/geniposide.html

$$$$
Gliclazide.cdx
csChFnd80/04182514562D

 22 24  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 10 13  2  0  0  0  0
  8 14  2  0  0  0  0
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 22 18  1  0  0  0  0
M  END
>  <Mol_ID> (791)
793

>  <Formula> (791)
C15H21N3O3S

>  <MolWeight> (791)
323.41054

>  <Cat> (791)
S2601

>  <Name> (791)
Gliclazide

>  <Synonyms> (791)
S1702, SE1702

>  <Target> (791)
Potassium Channel

>  <Form> (791)
free base

>  <CAS> (791)
21187-98-4

>  <URL> (791)
http://selleckchem.com/products/gliclazide-diamicron.html

$$$$
Idebenone.cdx
csChFnd80/04182514562D

 24 24  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (792)
794

>  <Formula> (792)
C19H30O5

>  <MolWeight> (792)
338.4385

>  <Cat> (792)
S2605

>  <Name> (792)
Idebenone

>  <Synonyms> (792)
CV-2619

>  <Target> (792)
ROS

>  <Form> (792)
free base

>  <CAS> (792)
58186-27-9

>  <URL> (792)
http://selleckchem.com/products/idebenone.html

$$$$
Paeoniflorin.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (793)
795

>  <Formula> (793)
C23H28O11

>  <MolWeight> (793)
480.46182

>  <Cat> (793)
S2410

>  <Name> (793)
Paeoniflorin (NSC 178886)

>  <Synonyms> (793)
NSC 178886,Peoniflorin

>  <Target> (793)
COX,HIF

>  <Form> (793)
free base

>  <CAS> (793)
23180-57-6

>  <URL> (793)
http://selleckchem.com/products/paeoniflorin.html

$$$$
Quinapril hydrochloride.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (794)
796

>  <Formula> (794)
C25H31ClN2O5

>  <MolWeight> (794)
474.97704

>  <Cat> (794)
S2581

>  <Name> (794)
Quinapril HCl

>  <Synonyms> (794)
CI-906, PD-109452-2

>  <Target> (794)
RAAS

>  <Form> (794)
Hydrochloride

>  <CAS> (794)
82586-55-8

>  <URL> (794)
http://selleckchem.com/products/quinapril-hydrochloride-accupril.html

$$$$
Atracurium besylate.cdx
csChFnd80/04182514562D

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 54 66  1  0  0  0  0
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 84 86  2  0  0  0  0
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M  END
>  <Mol_ID> (795)
797

>  <Formula> (795)
C65H82N2O18S2

>  <MolWeight> (795)
1243.47918

>  <Cat> (795)
S1832

>  <Name> (795)
Atracurium Besylate

>  <Synonyms> (795)
BW 33A, 51W89

>  <Target> (795)
AChR

>  <Form> (795)
Dibesylate

>  <CAS> (795)
64228-81-5

>  <URL> (795)
http://selleckchem.com/products/atracurium-besylate.html

$$$$
Captopril.cdx
csChFnd80/04182514562D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.8903    4.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3229    3.5575    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6544    3.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6544    1.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3229    1.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5380    5.2513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8802    5.8789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  1  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  1  0  0  0
 11 14  1  0  0  0  0
  2  9  1  0  0  0  0
M  END
>  <Mol_ID> (796)
798

>  <Formula> (796)
C9H15NO3S

>  <MolWeight> (796)
217.2853

>  <Cat> (796)
S2051

>  <Name> (796)
Captopril

>  <Synonyms> (796)
SQ 14225,Capoten

>  <Target> (796)
ACE,RAAS

>  <Form> (796)
free base

>  <CAS> (796)
62571-86-2

>  <URL> (796)
http://selleckchem.com/products/captopril-capoten.html

$$$$
Cyproheptadine hydrochloride.cdx
csChFnd80/04182514562D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.9370    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9370    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    6.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    7.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    8.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    8.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    7.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    6.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    7.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    5.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    5.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7245    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1494    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9370    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8593    2.4743    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  8  1  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  8  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  4  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21  2  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (797)
799

>  <Formula> (797)
C21H22ClN

>  <MolWeight> (797)
323.85908

>  <Cat> (797)
S2044

>  <Name> (797)
Cyproheptadine HCl

>  <Synonyms> (797)
Periactin

>  <Target> (797)
Histamine Receptor

>  <Form> (797)
Hydrochloride

>  <CAS> (797)
969-33-5

>  <URL> (797)
http://selleckchem.com/products/cyproheptadine-hydrochloride-periactin.html

$$$$
Cyproterone acetate.cdx
csChFnd80/04182514562D

 32 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    3.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2704    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    6.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    7.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    8.3914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    7.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0019    6.0278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2143    5.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4225    6.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2143    3.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  7 18  1  0  0  0  0
  2 19  2  0  0  0  0
  1 20  1  6  0  0  0
  6 20  1  6  0  0  0
 10 21  1  6  0  0  0
 11 22  1  6  0  0  0
  5 23  1  1  0  0  0
  9 24  1  1  0  0  0
 12 25  1  1  0  0  0
 17 26  1  1  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 17 29  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
>  <Mol_ID> (798)
800

>  <Formula> (798)
C24H29ClO4

>  <MolWeight> (798)
416.93766

>  <Cat> (798)
S2042

>  <Name> (798)
Cyproterone Acetate

>  <Synonyms> (798)
N/A

>  <Target> (798)
Androgen Receptor

>  <Form> (798)
free base

>  <CAS> (798)
427-51-0

>  <URL> (798)
http://selleckchem.com/products/cyproterone-acetate.html

$$$$
Doxifluridine.cdx
csChFnd80/04182514562D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1203    3.6233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    4.6637    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3571    5.8761    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9877    5.5850    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4446    4.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9509    6.5186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9245    7.1506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  9  1  0  0  0  0
 10  5  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 12 15  1  1  0  0  0
 14 16  1  6  0  0  0
 13 17  1  6  0  0  0
M  END
>  <Mol_ID> (799)
801

>  <Formula> (799)
C9H11FN2O5

>  <MolWeight> (799)
246.1924432

>  <Cat> (799)
S2045

>  <Name> (799)
Doxifluridine

>  <Synonyms> (799)
5'-DFUR, AMC 0101

>  <Target> (799)
Phosphorylase

>  <Form> (799)
free base

>  <CAS> (799)
3094-09-5

>  <URL> (799)
http://selleckchem.com/products/doxifluridine.html

$$$$
Gimeracil.cdx
csChFnd80/04182514562D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  1  8  1  0  0  0  0
  4  9  2  0  0  0  0
M  END
>  <Mol_ID> (800)
802

>  <Formula> (800)
C5H4ClNO2

>  <MolWeight> (800)
145.54376

>  <Cat> (800)
S2055

>  <Name> (800)
Gimeracil

>  <Synonyms> (800)
N/A

>  <Target> (800)
Dehydrogenase

>  <Form> (800)
free base

>  <CAS> (800)
103766-25-2

>  <URL> (800)
http://selleckchem.com/products/gimeracil.html

$$$$
Memantine HCl.cdx
csChFnd80/04182514562D

 14 15  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (801)
803

>  <Formula> (801)
C12H22ClN

>  <MolWeight> (801)
215.76278

>  <Cat> (801)
S2043

>  <Name> (801)
Memantine HCl

>  <Synonyms> (801)
N/A

>  <Target> (801)
NMDAR

>  <Form> (801)
Hydrochloride

>  <CAS> (801)
41100-52-1

>  <URL> (801)
http://selleckchem.com/products/memantine-hydrochloride-namenda.html

$$$$
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csChFnd80/04182514562D

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>  <Mol_ID> (802)
804

>  <Formula> (802)
C19H19N5OS

>  <MolWeight> (802)
365.45206

>  <Cat> (802)
S2828

>  <Name> (802)
JNJ-1661010

>  <Synonyms> (802)
Takeda-25

>  <Target> (802)
FAAH

>  <Form> (802)
Free Base

>  <CAS> (802)
681136-29-8

>  <URL> (802)
http://selleckchem.com/products/jnj-1661010.html

$$$$
CP 673451.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (803)
805

>  <Formula> (803)
C24H27N5O2

>  <MolWeight> (803)
417.50348

>  <Cat> (803)
S1536

>  <Name> (803)
CP-673451

>  <Synonyms> (803)
N/A

>  <Target> (803)
PDGFR

>  <Form> (803)
free base

>  <CAS> (803)
343787-29-1

>  <URL> (803)
http://selleckchem.com/products/CP-673451.html

$$$$
LY2811376.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (804)
806

>  <Formula> (804)
C15H14F2N4S

>  <MolWeight> (804)
320.3602664

>  <Cat> (804)
S1528

>  <Name> (804)
LY2811376

>  <Synonyms> (804)
N/A

>  <Target> (804)
BACE,Beta Amyloid

>  <Form> (804)
free base

>  <CAS> (804)
1194044-20-6

>  <URL> (804)
http://selleckchem.com/products/LY2811376.html

$$$$
Thalidomide.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (805)
807

>  <Formula> (805)
C13H10N2O4

>  <MolWeight> (805)
258.2295

>  <Cat> (805)
S1193

>  <Name> (805)
Thalidomide (K17)

>  <Synonyms> (805)
K17

>  <Target> (805)
E3 Ligase ,E3 ligase Ligand,TNF-alpha

>  <Form> (805)
free base

>  <CAS> (805)
50-35-1

>  <URL> (805)
http://selleckchem.com/products/Thalidomide.html

$$$$
Finasteride.cdx
csChFnd80/04182514562D

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    4.8455    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    3.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    5.3326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6328    6.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    6.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    7.6963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    6.9495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7995    8.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4995   10.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5870    9.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1518    8.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 17 22  1  1  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
  4 29  1  6  0  0  0
 10 30  1  6  0  0  0
 11 31  1  6  0  0  0
M  END
>  <Mol_ID> (806)
808

>  <Formula> (806)
C23H36N2O2

>  <MolWeight> (806)
372.54414

>  <Cat> (806)
S1197

>  <Name> (806)
Finasteride

>  <Synonyms> (806)
MK-906

>  <Target> (806)
5-alpha Reductase

>  <Form> (806)
free base

>  <CAS> (806)
98319-26-7

>  <URL> (806)
http://selleckchem.com/products/Finasteride.html

$$$$
Bisoprolol Fumarate.cdx
csChFnd80/04182514562D

 31 30  0  0  0  0  0  0  0  0999 V2000
    8.4870    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    2.8073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.7701    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    4.9073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5262    1.3595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5262    2.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7386    3.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7386    4.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9511    5.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9511    6.9741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1635    4.8692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3138    3.4644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 25 31  2  0  0  0  0
M  END
>  <Mol_ID> (807)
809

>  <Formula> (807)
C22H35NO8

>  <MolWeight> (807)
441.5152

>  <Cat> (807)
S1206

>  <Name> (807)
Bisoprolol fumarate

>  <Synonyms> (807)
EMD33512

>  <Target> (807)
Adrenergic Receptor

>  <Form> (807)
fumarate

>  <CAS> (807)
104344-23-2

>  <URL> (807)
http://selleckchem.com/products/Bisoprolol-Fumarate.html

$$$$
Dacarbazine.cdx
csChFnd80/04182514562D

 13 13  0  0  0  0  0  0  0  0999 V2000
    0.5124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798    1.3315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765    1.7641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6665    0.7742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0188    1.1365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3811    2.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0087    0.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  3  6  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  4  9  1  0  0  0  0
M  END
>  <Mol_ID> (808)
810

>  <Formula> (808)
C6H10N6O

>  <MolWeight> (808)
182.1832

>  <Cat> (808)
S1221

>  <Name> (808)
Dacarbazine (NSC-45388)

>  <Synonyms> (808)
DTIC-Dome, Imidazole Carboxamide,NSC-45388

>  <Target> (808)
Antineoplastic and Immunosuppressive Antibiotics,DNA/RNA Synthesis

>  <Form> (808)
free base

>  <CAS> (808)
4342-03-4

>  <URL> (808)
http://selleckchem.com/products/Dacarbazine.html

$$$$
Entecavir hydrate.cdx
csChFnd80/04182514562D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.7516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.6516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.8467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    4.9190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    6.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    7.1842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    3.5921    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5728    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    1.3269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7272    1.7595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7272    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8559    3.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8559    0.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1304    1.5069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4994    5.5103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
  8 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
 16 17  2  0  0  0  0
 14 18  1  1  0  0  0
 15 19  1  6  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (809)
811

>  <Formula> (809)
C12H17N5O4

>  <MolWeight> (809)
295.29448

>  <Cat> (809)
S1252

>  <Name> (809)
Entecavir Hydrate

>  <Synonyms> (809)
ETV, Baraclude,BMS200475 Hydrate,SQ34676 Hydrate

>  <Target> (809)
Reverse Transcriptase

>  <Form> (809)
Hydrate

>  <CAS> (809)
209216-23-9

>  <URL> (809)
https://www.selleckchem.com/products/s1252-entecavir.html

$$$$
Rufinamide.cdx
csChFnd80/04182514562D

 17 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    0.7077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3571    0.4166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1203    2.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    1.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0120    3.0494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2646    0.6462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 10  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (810)
812

>  <Formula> (810)
C10H8F2N4O

>  <MolWeight> (810)
238.1935264

>  <Cat> (810)
S1256

>  <Name> (810)
Rufinamide

>  <Synonyms> (810)
CGP 33101,E 2080,RUF 331,Banzel

>  <Target> (810)
Sodium Channel

>  <Form> (810)
free base

>  <CAS> (810)
106308-44-5

>  <URL> (810)
http://selleckchem.com/products/Rufinamide.html

$$$$
Acarbose.cdx
csChFnd80/04182514562D

 44 47  0  0  0  0  0  0  0  0999 V2000
    3.6289    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6827    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8951    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8951    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6827    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    7.6879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    9.7830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    5.5879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3158    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3158    7.6879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.8909    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.2879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5240    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    9.7830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9827    6.8027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  6  0  0  0
  1  8  1  6  0  0  0
  3  9  1  6  0  0  0
 10  7  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
  6 16  1  1  0  0  0
  2 17  1  1  0  0  0
 18  8  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 21 24  1  6  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 27  1  1  0  0  0
 23 28  1  6  0  0  0
 11 29  1  1  0  0  0
 15 30  1  1  0  0  0
 30 31  1  0  0  0  0
 12 32  1  6  0  0  0
 13 33  1  6  0  0  0
 34 33  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 34  1  0  0  0  0
 36 40  1  6  0  0  0
 37 41  1  1  0  0  0
 35 42  1  1  0  0  0
 39 43  1  1  0  0  0
 43 44  1  0  0  0  0
M  END
>  <Mol_ID> (811)
813

>  <Formula> (811)
C25H43NO18

>  <MolWeight> (811)
645.60482

>  <Cat> (811)
S1271

>  <Name> (811)
Acarbose

>  <Synonyms> (811)
BAY g 5421,Prandase, Precose, Glucobay, Bay-g 5421

>  <Target> (811)
Carbohydrate Metabolism

>  <Form> (811)
free base

>  <CAS> (811)
56180-94-0

>  <URL> (811)
http://selleckchem.com/products/Acarbose.html

$$$$
ALPHACAINE (lidocaine).cdx
csChFnd80/04182514562D

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (812)
814

>  <Formula> (812)
C14H22N2O

>  <MolWeight> (812)
234.33728

>  <Cat> (812)
S1357

>  <Name> (812)
Lidocaine

>  <Synonyms> (812)
Alphacaine

>  <Target> (812)
Histamine Receptor

>  <Form> (812)
Free Base

>  <CAS> (812)
137-58-6

>  <URL> (812)
http://selleckchem.com/products/Lidocaine.html

$$$$

csChFnd80/04182514562D

 30 32  0  0  0  0  0  0  0  0999 V2000
    5.4530   10.3749    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    1.0931    2.3540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0404    7.0719    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7000    6.6687    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4000    7.8811    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7245    8.3328    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2669    9.8265    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.9603    7.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3028    6.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5241    5.3322    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    7.8811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  3  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
  5 11  1  1  0  0  0
  4 11  1  1  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  3 14  1  1  0  0  0
  6 15  1  6  0  0  0
 10 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 21  1  0  0  0  0
 20 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 20  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
>  <Mol_ID> (813)
815

>  <Formula> (813)
C19H24BrNO5S2

>  <MolWeight> (813)
490.43156

>  <Cat> (813)
S2547

>  <Name> (813)
Tiotropium Bromide hydrate

>  <Synonyms> (813)
BA 679BR

>  <Target> (813)
AChR

>  <Form> (813)
quaternary-N bromide salt&hydr

>  <CAS> (813)
139404-48-1

>  <URL> (813)
http://selleckchem.com/products/Tiotropium-Bromide-hydrate.html

$$$$
ADX47273.cdx
csChFnd80/04182514562D

 27 30  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5746    7.7544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1420    6.4229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1898    8.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0127    9.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4433   11.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0510   11.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2281   10.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2662   12.2849    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
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  8 10  2  0  0  0  0
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 13 14  1  0  0  0  0
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 15  9  1  0  0  0  0
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 26 21  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Mol_ID> (814)
816

>  <Formula> (814)
C20H17F2N3O2

>  <MolWeight> (814)
369.3646864

>  <Cat> (814)
S2690

>  <Name> (814)
ADX-47273

>  <Synonyms> (814)
BA 94673139

>  <Target> (814)
GluR

>  <Form> (814)
free base

>  <CAS> (814)
851881-60-2

>  <URL> (814)
http://selleckchem.com/products/adx-47273.html

$$$$
PHA.cdx
csChFnd80/04182514562D

 16 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9121    2.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1488    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7794    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2488    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11  7  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
>  <Mol_ID> (815)
817

>  <Formula> (815)
C12H11N3O

>  <MolWeight> (815)
213.23524

>  <Cat> (815)
S2742

>  <Name> (815)
PHA-767491 HCl

>  <Synonyms> (815)
CAY10572, NMS 1116354

>  <Target> (815)
CDK

>  <Form> (815)
HCl

>  <CAS> (815)
942425-68-5

>  <URL> (815)
http://selleckchem.com/products/pha-767491.html

$$$$
Betaxolol hydrochloride.cdx
csChFnd80/04182514562D

 23 23  0  0  0  0  0  0  0  0999 V2000
    7.5076    2.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9076    2.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6076    3.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9076    4.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5076    4.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8076    3.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0027    3.7499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7003    2.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1003    2.5417    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.7979    3.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1979    3.7499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8954    4.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2906    4.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1979    6.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7979    1.3335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124    3.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7124    4.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    4.9624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    6.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5236    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  9 15  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 20  1  0  0  0  0
M  END
>  <Mol_ID> (816)
818

>  <Formula> (816)
C18H30ClNO3

>  <MolWeight> (816)
343.8887

>  <Cat> (816)
S1827

>  <Name> (816)
Betaxolol HCl

>  <Synonyms> (816)
SL 75212 HCl

>  <Target> (816)
Adrenergic Receptor

>  <Form> (816)
Hydrochloride

>  <CAS> (816)
63659-19-8

>  <URL> (816)
http://selleckchem.com/products/betaxolol-hydrochloride-betoptic.html

$$$$
Sodium salicylate.cdx
csChFnd80/04182514562D

 11 10  0  0  0  0  0  0  0  0999 V2000
    0.7000    3.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.6606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (817)
819

>  <Formula> (817)
C7H6NaO3

>  <MolWeight> (817)
161.11051

>  <Cat> (817)
S3137

>  <Name> (817)
Sodium salicylate

>  <Synonyms> (817)
2-Hydroxybenzoic acid Sodium salt,Salicylic acid Sodium salt

>  <Target> (817)
NF-¦ÊB

>  <Form> (817)
sodium salt

>  <CAS> (817)
54-21-7

>  <URL> (817)
http://selleckchem.com/products/sodium-salicylate.html

$$$$
Trimethoprim.cdx
csChFnd80/04182514562D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
 16 17  1  0  0  0  0
 14 16  1  0  0  0  0
 18 19  1  0  0  0  0
 13 18  1  0  0  0  0
 20 21  1  0  0  0  0
 12 20  1  0  0  0  0
  9 10  1  0  0  0  0
  4  9  1  0  0  0  0
M  END
>  <Mol_ID> (818)
820

>  <Formula> (818)
C14H18N4O3

>  <MolWeight> (818)
290.31772

>  <Cat> (818)
S3129

>  <Name> (818)
Trimethoprim

>  <Synonyms> (818)
BW 56-72, NIH 204, NSC-106568

>  <Target> (818)
Antibiotics,Bacterial,DHFR

>  <Form> (818)
free base

>  <CAS> (818)
738-70-5

>  <URL> (818)
http://selleckchem.com/products/trimethoprim.html

$$$$
Entacapone.cdx
csChFnd80/04182514562D

 22 22  0  0  0  0  0  0  0  0999 V2000
    7.0000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    6.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    7.2746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    8.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    9.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  5  6  1  0  0  0  0
  8  9  1  0  0  0  0
  5  8  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 14 16  1  0  0  0  0
 13 19  1  0  0  0  0
 12 20  1  0  0  0  0
  3 10  1  0  0  0  0
 21 22  3  0  0  0  0
  2 21  1  0  0  0  0
M  END
>  <Mol_ID> (819)
821

>  <Formula> (819)
C14H15N3O5

>  <MolWeight> (819)
305.286

>  <Cat> (819)
S3147

>  <Name> (819)
Entacapone

>  <Synonyms> (819)
OR-611

>  <Target> (819)
COMT,Histone Methyltransferase

>  <Form> (819)
free base

>  <CAS> (819)
130929-57-6

>  <URL> (819)
http://selleckchem.com/products/entacapone.html

$$$$
Estradiol Valerate.cdx
csChFnd80/04182514562D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    6.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0183    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    8.1253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2266    6.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4348    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6430    6.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  0  0  0  0
  9 19  1  1  0  0  0
 12 20  1  1  0  0  0
 17 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 10 28  1  6  0  0  0
 11 29  1  6  0  0  0
M  END
>  <Mol_ID> (820)
822

>  <Formula> (820)
C23H32O3

>  <MolWeight> (820)
356.49838

>  <Cat> (820)
S3149

>  <Name> (820)
Estradiol valerate

>  <Synonyms> (820)
E2V

>  <Target> (820)
Estrogen/progestogen Receptor

>  <Form> (820)
free base

>  <CAS> (820)
979-32-8

>  <URL> (820)
http://selleckchem.com/products/estradiol-valerate.html

$$$$
Articaine hydrochloride.cdx
csChFnd80/04182514562D

 20 19  0  0  0  0  0  0  0  0999 V2000
    8.5536    3.7626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    5.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7904    6.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    4.8030    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.8447    2.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8043    1.4564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1970    2.0308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.6320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.6320    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.3320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3806    6.6611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1869    3.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9538    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  1  6  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 14  1  0  0  0  0
 11 13  1  0  0  0  0
 10 17  2  0  0  0  0
  9 10  1  0  0  0  0
  2  9  1  0  0  0  0
  3 18  1  0  0  0  0
  8 19  1  0  0  0  0
M  END
>  <Mol_ID> (821)
823

>  <Formula> (821)
C13H21ClN2O3S

>  <MolWeight> (821)
320.83544

>  <Cat> (821)
S3150

>  <Name> (821)
Articaine HCl

>  <Synonyms> (821)
Ultracaine

>  <Target> (821)
NF-¦ÊB

>  <Form> (821)
Hydrochloride

>  <CAS> (821)
23964-57-0

>  <URL> (821)
http://selleckchem.com/products/articaine-hydrochloride.html

$$$$
Gliquidone.cdx
csChFnd80/04182514562D

 37 40  0  0  0  0  0  0  0  0999 V2000
    1.4000   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   14.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1876    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8249   18.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0373   20.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497   19.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497   18.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373   17.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 13 22  1  0  0  0  0
 17 22  2  0  0  0  0
 15 23  2  0  0  0  0
 13 24  2  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 27 28  1  0  0  0  0
 20 27  1  0  0  0  0
 12 14  1  0  0  0  0
  4 11  1  0  0  0  0
 29 30  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 32 37  1  0  0  0  0
 31 32  1  0  0  0  0
 29 31  1  0  0  0  0
 10 29  1  0  0  0  0
M  END
>  <Mol_ID> (822)
824

>  <Formula> (822)
C27H33N3O6S

>  <MolWeight> (822)
527.63242

>  <Cat> (822)
S3151

>  <Name> (822)
Gliquidone

>  <Synonyms> (822)
Glurenorm,AR-DF 26

>  <Target> (822)
Potassium Channel

>  <Form> (822)
free base

>  <CAS> (822)
33342-05-1

>  <URL> (822)
http://selleckchem.com/products/gliquidone.html

$$$$
Butenafine Hydrochloride.cdx
csChFnd80/04182514562D

 25 26  0  0  0  0  0  0  0  0999 V2000
    9.8000    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    6.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    6.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9000    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3000    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0000    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3738    0.2572    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
 11 12  1  0  0  0  0
  1 11  1  0  0  0  0
 12 13  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 18 21  1  0  0  0  0
 14 15  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (823)
825

>  <Formula> (823)
C23H28ClN

>  <MolWeight> (823)
353.92812

>  <Cat> (823)
S3154

>  <Name> (823)
Butenafine HCl

>  <Synonyms> (823)
KP-363

>  <Target> (823)
Fungal

>  <Form> (823)
HCl

>  <CAS> (823)
101827-46-7

>  <URL> (823)
http://selleckchem.com/products/butenafine-hydrochloride.html

$$$$
Mepivacaine hydrochloride.cdx
csChFnd80/04182514562D

 19 19  0  0  0  0  0  0  0  0999 V2000
    7.2746    3.4510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1510    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    5.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    1.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6845    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2  7  1  0  0  0  0
  1 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 18  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (824)
826

>  <Formula> (824)
C15H23ClN2O

>  <MolWeight> (824)
282.80892

>  <Cat> (824)
S3155

>  <Name> (824)
Mepivacaine HCl

>  <Synonyms> (824)
N/A

>  <Target> (824)
Sodium Channel

>  <Form> (824)
HCl

>  <CAS> (824)
1722-62-9

>  <URL> (824)
http://selleckchem.com/products/mepivacaine-hydrochloride.html

$$$$
Benztropine mesylate.cdx
csChFnd80/04182514562D

 28 30  0  0  0  0  0  0  0  0999 V2000
    1.1714    5.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1714    4.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2660    3.6844    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6309    3.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2383    5.2573    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6309    6.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2660    6.8302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6283    5.4779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6335    5.2573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3310    6.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6335    7.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7262    6.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3335    8.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6335   10.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2335   10.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335    8.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2335    7.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4262    5.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8262    5.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5262    6.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8262    7.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4262    7.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7246    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7246    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3246    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1246    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  1  1  0  0  0  0
  7  8  1  6  0  0  0
  3  8  1  6  0  0  0
  5  9  1  1  0  0  0
  9 10  1  0  0  0  0
 11  8  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 13 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 13  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (825)
827

>  <Formula> (825)
C22H29NO4S

>  <MolWeight> (825)
403.53496

>  <Cat> (825)
S3163

>  <Name> (825)
Benztropine mesylate

>  <Synonyms> (825)
Cogentin mesylate, Benztropine methanesulfonate

>  <Target> (825)
Dopamine Receptor

>  <Form> (825)
Mesylate

>  <CAS> (825)
132-17-2

>  <URL> (825)
http://selleckchem.com/products/benztropine-mesylate.html

$$$$
Betahistine dihydrochloride.cdx
csChFnd80/04182514562D

 12 10  0  0  0  0  0  0  0  0999 V2000
   22.3586    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3586    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5710    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7835    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7835    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5710    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9337    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1462    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7213    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5089    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2178    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.8178    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  1  8  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (826)
828

>  <Formula> (826)
C8H14Cl2N2

>  <MolWeight> (826)
209.11616

>  <Cat> (826)
S3176

>  <Name> (826)
Betahistine 2HCl

>  <Synonyms> (826)
PT-9

>  <Target> (826)
Histamine Receptor

>  <Form> (826)
2HCl

>  <CAS> (826)
5579-84-0

>  <URL> (826)
http://selleckchem.com/products/betahistine-dihydrochloride.html

$$$$
Brinzolamide.cdx
csChFnd80/04182514562D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.3834    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5958    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8083    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8083    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5958    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3834    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3048    6.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    6.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3430    5.1368    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6282    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.3282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    8.8406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0047    3.0431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9046    1.4844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5958    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8083    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2332    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4456    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0207    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2331    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4456    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
  8 10  1  0  0  0  0
  1 14  2  0  0  0  0
  1 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 18 19  1  0  0  0  0
  2 16  1  0  0  0  0
 22 23  1  0  0  0  0
 21 22  1  0  0  0  0
  4 21  1  1  0  0  0
M  END
>  <Mol_ID> (827)
829

>  <Formula> (827)
C12H21N3O5S3

>  <MolWeight> (827)
383.50724

>  <Cat> (827)
S3178

>  <Name> (827)
Brinzolamide

>  <Synonyms> (827)
AL-4862

>  <Target> (827)
Carbonic Anhydrase

>  <Form> (827)
free base

>  <CAS> (827)
138890-62-7

>  <URL> (827)
http://selleckchem.com/products/brinzolamide.html

$$$$
Eletriptan hydrobromide.cdx
csChFnd80/04182514562D

 28 30  0  0  0  0  0  0  0  0999 V2000
    4.0549    1.8803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    3.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0549    4.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3863    3.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5988    4.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8112    3.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8112    2.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5988    1.6129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3863    2.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0237    4.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2361    3.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4485    4.4129    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1485    3.2005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7485    5.6254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6610    5.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8734    4.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0858    5.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0858    6.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8734    7.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6610    6.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6222    5.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6834    7.0471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    5.7681    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    4.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911    6.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3834    8.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0101    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
 10 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 12 15  1  0  0  0  0
 11 12  1  0  0  0  0
  6 10  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
 23 21  1  1  0  0  0
  3 21  1  0  0  0  0
M  END
>  <Mol_ID> (828)
830

>  <Formula> (828)
C22H27BrN2O2S

>  <MolWeight> (828)
463.43098

>  <Cat> (828)
S3180

>  <Name> (828)
Eletriptan HBr

>  <Synonyms> (828)
UK-116044

>  <Target> (828)
5-HT Receptor

>  <Form> (828)
HBr

>  <CAS> (828)
177834-92-3

>  <URL> (828)
http://selleckchem.com/products/eletriptan-hydrobromide.html

$$$$
Ticarcillin sodium.cdx
csChFnd80/04182514562D

 27 27  0  0  0  0  0  0  0  0999 V2000
   13.8741    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5047    2.3861    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.3583    3.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6373    4.3479    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5741    3.3075    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.7865    2.6075    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.0865    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4643    1.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8266    0.0971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1328    1.8820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4489    0.0428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9257    5.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9889    3.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1388    2.9698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1288    1.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7664    0.6276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4811    2.3422    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.1504    4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8434    3.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9624    4.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7248    5.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0771    5.5943    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.4710    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8233    1.7146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1087    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7376    2.9784    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
   10.3377    2.9784    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  1  5  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  2  8  1  0  0  0  0
  7 11  2  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
 15 16  2  0  0  0  0
 17 15  1  1  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 17 19  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 17 23  1  0  0  0  0
 14 15  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
>  <Mol_ID> (829)
831

>  <Formula> (829)
C15H16N2Na2O6S2

>  <MolWeight> (829)
430.40688

>  <Cat> (829)
S3193

>  <Name> (829)
Ticarcillin sodium

>  <Synonyms> (829)
AB 2288, BRL 2288

>  <Target> (829)
Antibiotics,Bacterial,Selection Antibiotics for Transfected Cell

>  <Form> (829)
Sodium

>  <CAS> (829)
29457-07-6

>  <URL> (829)
http://selleckchem.com/products/ticarcillin-sodium.html

$$$$
Trifluoperazine dihydrochloride.cdx
csChFnd80/04182514562D

 30 31  0  0  0  0  0  0  0  0999 V2000
   16.3629    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9629    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2629    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9629    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3629    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0629    6.0622    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.4629    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1629    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5629    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2629    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5629    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1629    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4629    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0629    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2629    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0505    1.9124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.4753    0.5124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.5629    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.1629    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5629    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2629    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6629    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3629    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7629    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4629    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7629    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3629    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8629    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2574    3.6373    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.8574    3.6373    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5 14  1  0  0  0  0
  1 14  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
  2 15  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 25 28  1  0  0  0  0
 21 22  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
>  <Mol_ID> (830)
832

>  <Formula> (830)
C21H26Cl2F3N3S

>  <MolWeight> (830)
480.4174496

>  <Cat> (830)
S3201

>  <Name> (830)
Trifluoperazine 2HCl

>  <Synonyms> (830)
SKF5019

>  <Target> (830)
Dopamine Receptor

>  <Form> (830)
2HCl

>  <CAS> (830)
440-17-5

>  <URL> (830)
http://selleckchem.com/products/trifluoperazine-dihydrochloride.html

$$$$
Reboxetine mesylate.cdx
csChFnd80/04182514562D

 29 30  0  0  0  0  0  0  0  0999 V2000
    1.2040    7.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040    5.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    5.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    7.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    7.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    5.0727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    5.7703    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0453    7.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    5.0727    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2578    7.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    9.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    9.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    9.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    7.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.6752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    3.6727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.9727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    3.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    5.0727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    5.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (831)
833

>  <Formula> (831)
C20H27NO6S

>  <MolWeight> (831)
409.49648

>  <Cat> (831)
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>  <Name> (831)
Reboxetine mesylate

>  <Synonyms> (831)
PNU 155950E, FCE20124 mesylate

>  <Target> (831)
Others

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Mesylate

>  <CAS> (831)
98769-84-7

>  <URL> (831)
http://selleckchem.com/products/reboxetine-mesylate.html

$$$$
Triflusal.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (832)
834

>  <Formula> (832)
C10H7F3O4

>  <MolWeight> (832)
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>  <Cat> (832)
S3200

>  <Name> (832)
Triflusal

>  <Synonyms> (832)
UR1501

>  <Target> (832)
COX

>  <Form> (832)
free base

>  <CAS> (832)
322-79-2

>  <URL> (832)
http://selleckchem.com/products/triflusal.html

$$$$
AZD 6482.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (833)
835

>  <Formula> (833)
C22H24N4O4

>  <MolWeight> (833)
408.45036

>  <Cat> (833)
S1462

>  <Name> (833)
AZD6482

>  <Synonyms> (833)
KIN-193

>  <Target> (833)
PI3K

>  <Form> (833)
free base

>  <CAS> (833)
1173900-33-8

>  <URL> (833)
http://selleckchem.com/products/azd6482.html

$$$$
Varlitinib(ARRY-334543).cdx
csChFnd80/04182514562D

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>  <Mol_ID> (834)
836

>  <Formula> (834)
C22H19ClN6O2S

>  <MolWeight> (834)
466.94326

>  <Cat> (834)
S2755

>  <Name> (834)
Varlitinib

>  <Synonyms> (834)
ARRY334543

>  <Target> (834)
EGFR

>  <Form> (834)
free base

>  <CAS> (834)
845272-21-1

>  <URL> (834)
http://selleckchem.com/products/arry334543.html

$$$$
Fexofenadine HCl.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (835)
837

>  <Formula> (835)
C32H40ClNO4

>  <MolWeight> (835)
538.1173

>  <Cat> (835)
S3208

>  <Name> (835)
Fexofenadine HCl

>  <Synonyms> (835)
MDL 16455A

>  <Target> (835)
Histamine Receptor

>  <Form> (835)
HCl

>  <CAS> (835)
153439-40-8

>  <URL> (835)
http://selleckchem.com/products/fexofenadine-hcl.html

$$$$
Moclobemide.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (836)
838

>  <Formula> (836)
C13H17ClN2O2

>  <MolWeight> (836)
268.73928

>  <Cat> (836)
S3212

>  <Name> (836)
Moclobemide (Ro 111163)

>  <Synonyms> (836)
N/A

>  <Target> (836)
MAO

>  <Form> (836)
free base

>  <CAS> (836)
71320-77-9

>  <URL> (836)
http://selleckchem.com/products/moclobemide.html

$$$$
Tideglusib.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (837)
839

>  <Formula> (837)
C19H14N2O2S

>  <MolWeight> (837)
334.39166

>  <Cat> (837)
S2823

>  <Name> (837)
Tideglusib (NP031112)

>  <Synonyms> (837)
NP-12

>  <Target> (837)
COVID-19,GSK-3

>  <Form> (837)
free base

>  <CAS> (837)
865854-05-3

>  <URL> (837)
http://selleckchem.com/products/tideglusib.html

$$$$
ARN-509.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (838)
840

>  <Formula> (838)
C21H15F4N5O2S

>  <MolWeight> (838)
477.4347128

>  <Cat> (838)
S2840

>  <Name> (838)
Apalutamide?(ARN-509)

>  <Synonyms> (838)
N/A

>  <Target> (838)
Androgen Receptor

>  <Form> (838)
free base

>  <CAS> (838)
956104-40-8

>  <URL> (838)
http://selleckchem.com/products/arn-509.html

$$$$
carfilzomib(PR-171).cdx
csChFnd80/04182514562D

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 41 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
 33 47  1  0  0  0  0
 47 48  2  0  0  0  0
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 49 50  2  0  0  0  0
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 51 52  2  0  0  0  0
 52 47  1  0  0  0  0
M  END
>  <Mol_ID> (839)
841

>  <Formula> (839)
C40H57N5O7

>  <MolWeight> (839)
719.90988

>  <Cat> (839)
S2853

>  <Name> (839)
Carfilzomib (PR-171)

>  <Synonyms> (839)
N/A

>  <Target> (839)
Apoptosis related,Autophagy,COVID-19,Proteasome

>  <Form> (839)
free base

>  <CAS> (839)
868540-17-4

>  <URL> (839)
http://selleckchem.com/products/carfilzomib-pr-171.html

$$$$
VIOXX (rofecoxib).cdx
csChFnd80/04182514562D

 22 24  0  0  0  0  0  0  0  0999 V2000
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  5 11  1  0  0  0  0
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 13 16  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
M  END
>  <Mol_ID> (840)
842

>  <Formula> (840)
C17H14O4S

>  <MolWeight> (840)
314.35566

>  <Cat> (840)
S3043

>  <Name> (840)
Rofecoxib

>  <Synonyms> (840)
MK-0966

>  <Target> (840)
COX

>  <Form> (840)
free base

>  <CAS> (840)
162011-90-7

>  <URL> (840)
http://selleckchem.com/products/rofecoxib-vioxx.html

$$$$
Azilsartan.cdx
csChFnd80/04182514562D

 34 38  0  0  0  0  0  0  0  0999 V2000
    7.8262    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6491    1.2923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9805    1.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9805    3.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6491    3.5575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1930    1.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4054    1.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4054    3.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1930    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1930    5.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4054    5.9249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2347    3.6814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  4  9  2  0  0  0  0
  3  6  2  0  0  0  0
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 10 12  1  0  0  0  0
  9 10  1  0  0  0  0
 14 15  1  0  0  0  0
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  5 16  1  0  0  0  0
M  END
>  <Mol_ID> (841)
843

>  <Formula> (841)
C25H20N4O5

>  <MolWeight> (841)
456.4501

>  <Cat> (841)
S3046

>  <Name> (841)
Azilsartan

>  <Synonyms> (841)
TAK-536

>  <Target> (841)
Angiotensin Receptor

>  <Form> (841)
free base

>  <CAS> (841)
147403-03-0

>  <URL> (841)
http://selleckchem.com/products/azilsartan-tak-536.html

$$$$
Cinepazide maleate.cdx
csChFnd80/04182514562D

 38 39  0  0  0  0  0  0  0  0999 V2000
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   10.7028    7.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    7.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    7.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    7.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5525    7.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (842)
844

>  <Formula> (842)
C26H35N3O9

>  <MolWeight> (842)
533.5708

>  <Cat> (842)
S3045

>  <Name> (842)
Cinepazide maleate

>  <Synonyms> (842)
N/A

>  <Target> (842)
Calcium Channel

>  <Form> (842)
Maleate

>  <CAS> (842)
26328-04-1

>  <URL> (842)
http://selleckchem.com/products/cinepazide-maleate.html

$$$$
Semaxanib.cdx
csChFnd80/04182514562D

 18 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (843)
845

>  <Formula> (843)
C15H14N2O

>  <MolWeight> (843)
238.28446

>  <Cat> (843)
S2845

>  <Name> (843)
Semaxanib (SU5416)

>  <Synonyms> (843)
semaxinib

>  <Target> (843)
VEGFR

>  <Form> (843)
free base

>  <CAS> (843)
204005-46-9

>  <URL> (843)
http://selleckchem.com/products/semaxanib-su5416.html

$$$$
SAR131675.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (844)
846

>  <Formula> (844)
C18H22N4O4

>  <MolWeight> (844)
358.39168

>  <Cat> (844)
S2842

>  <Name> (844)
SAR131675

>  <Synonyms> (844)
N/A

>  <Target> (844)
VEGFR

>  <Form> (844)
free base

>  <CAS> (844)
1433953-83-3

>  <URL> (844)
http://selleckchem.com/products/sar131675.html

$$$$
Equol.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (845)
847

>  <Formula> (845)
C15H14O3

>  <MolWeight> (845)
242.26986

>  <Cat> (845)
S2450

>  <Name> (845)
Equol

>  <Synonyms> (845)
N/A

>  <Target> (845)
Estrogen/progestogen Receptor

>  <Form> (845)
free base

>  <CAS> (845)
531-95-3

>  <URL> (845)
http://selleckchem.com/products/equol.html

$$$$
SB-269970 HCl.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (846)
848

>  <Formula> (846)
C18H29ClN2O3S

>  <MolWeight> (846)
388.95246

>  <Cat> (846)
S2849

>  <Name> (846)
SB269970 HCl

>  <Synonyms> (846)
N/A

>  <Target> (846)
5-HT Receptor

>  <Form> (846)
Hydrochloride

>  <CAS> (846)
261901-57-9

>  <URL> (846)
http://selleckchem.com/products/sb-269970-hcl.html

$$$$
StemRegenin 1.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (847)
849

>  <Formula> (847)
C24H23N5OS

>  <MolWeight> (847)
429.53732

>  <Cat> (847)
S2858

>  <Name> (847)
StemRegenin 1 (SR1)

>  <Synonyms> (847)
N/A

>  <Target> (847)
AhR

>  <Form> (847)
free base

>  <CAS> (847)
1227633-49-9

>  <URL> (847)
http://selleckchem.com/products/stemRegenin-1.html

$$$$
IMD0354.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (848)
850

>  <Formula> (848)
C15H8ClF6NO2

>  <MolWeight> (848)
383.6729392

>  <Cat> (848)
S2864

>  <Name> (848)
IMD 0354

>  <Synonyms> (848)
IKK2 Inhibitor V

>  <Target> (848)
I¦ÊB/IKK

>  <Form> (848)
free base

>  <CAS> (848)
978-62-1

>  <URL> (848)
http://selleckchem.com/products/imd-0354.html

$$$$
E7050.cdx
csChFnd80/04182514562D

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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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 30 25  1  0  0  0  0
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 31 32  1  0  0  0  0
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M  END
>  <Mol_ID> (849)
851

>  <Formula> (849)
C33H37F2N7O4

>  <MolWeight> (849)
633.6881864

>  <Cat> (849)
S2859

>  <Name> (849)
Golvatinib (E7050)

>  <Synonyms> (849)
N/A

>  <Target> (849)
c-Met,VEGFR

>  <Form> (849)
free base

>  <CAS> (849)
928037-13-2

>  <URL> (849)
http://selleckchem.com/products/golvatinib-e7050.html

$$$$
Bosentan hydrate.cdx
csChFnd80/04182514562D

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    4.8497    4.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    6.3436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (850)
852

>  <Formula> (850)
C27H31N5O7S

>  <MolWeight> (850)
569.62934

>  <Cat> (850)
S3051

>  <Name> (850)
Bosentan Hydrate

>  <Synonyms> (850)
Ro 47-0203

>  <Target> (850)
Endothelin Receptor

>  <Form> (850)
Hydrate

>  <CAS> (850)
157212-55-0

>  <URL> (850)
http://selleckchem.com/products/bosentan-hydrate.html

$$$$
WHI-P154.cdx
csChFnd80/04182514562D

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    4.9000    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1 10  2  0  0  0  0
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 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
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M  END
>  <Mol_ID> (851)
853

>  <Formula> (851)
C16H14BrN3O3

>  <MolWeight> (851)
376.20466

>  <Cat> (851)
S2867

>  <Name> (851)
WHI-P154

>  <Synonyms> (851)
N/A

>  <Target> (851)
EGFR,JAK

>  <Form> (851)
free base

>  <CAS> (851)
211555-04-3

>  <URL> (851)
http://selleckchem.com/products/whi-p154.html

$$$$
Alverine citrate.cdx
csChFnd80/04182514562D

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  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
  1  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
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 13 14  1  0  0  0  0
 10 11  1  0  0  0  0
 20 21  1  0  0  0  0
 10 20  1  0  0  0  0
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 23 24  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 22 25  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 23 28  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 24 31  1  0  0  0  0
 23 34  1  0  0  0  0
M  END
>  <Mol_ID> (852)
854

>  <Formula> (852)
C26H35NO7

>  <MolWeight> (852)
473.5586

>  <Cat> (852)
S3054

>  <Name> (852)
Alverine Citrate

>  <Synonyms> (852)
NSC 35459

>  <Target> (852)
5-HT Receptor

>  <Form> (852)
Citrate

>  <CAS> (852)
5560-59-8

>  <URL> (852)
http://selleckchem.com/products/alverine-citrate.html

$$$$
Azelnidipine.cdx
csChFnd80/04182514562D

 43 47  0  0  0  0  0  0  0  0999 V2000
   10.2017    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4141    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.6266    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6266    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4141    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9893    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9893    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7768    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8390    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0514    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8390    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2017    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2017    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4141    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6266    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6266    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9893    7.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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    8.9893    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0514    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0514    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2639    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.7899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    8.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 15 19  1  0  0  0  0
  3 13  1  0  0  0  0
  5 22  1  0  0  0  0
  1 23  1  0  0  0  0
 24 25  1  0  0  0  0
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 12 24  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 27 30  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 32 37  2  0  0  0  0
 31 32  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 38 43  2  0  0  0  0
 31 38  1  0  0  0  0
 27 31  1  0  0  0  0
  9 29  1  0  0  0  0
M  END
>  <Mol_ID> (853)
855

>  <Formula> (853)
C33H34N4O6

>  <MolWeight> (853)
582.64626

>  <Cat> (853)
S3053

>  <Name> (853)
Azelnidipine

>  <Synonyms> (853)
UR-12592

>  <Target> (853)
Calcium Channel

>  <Form> (853)
free base

>  <CAS> (853)
123524-52-7

>  <URL> (853)
http://selleckchem.com/products/azelnidipine.html

$$$$
Forskolin.cdx
csChFnd80/04182514562D

 30 32  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    0.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
  6 15  1  6  0  0  0
  4 16  1  6  0  0  0
 10 17  1  6  0  0  0
 14 18  2  0  0  0  0
 12 19  1  0  0  0  0
 19 20  2  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  5 23  1  1  0  0  0
  9 24  1  1  0  0  0
  7 25  1  1  0  0  0
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 12 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (854)
856

>  <Formula> (854)
C22H34O7

>  <MolWeight> (854)
410.50116

>  <Cat> (854)
S2449

>  <Name> (854)
Colforsin

>  <Synonyms> (854)
Forskolin, HL 362, Coleonol

>  <Target> (854)
Autophagy,cAMP,FXR

>  <Form> (854)
free base

>  <CAS> (854)
66575-29-9

>  <URL> (854)
http://selleckchem.com/products/forskolin.html

$$$$
Chlorhexidine Hydrochloride.cdx
csChFnd80/04182514562D

 36 35  0  0  0  0  0  0  0  0999 V2000
   15.2972    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5097    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7221    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9345    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1470    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3594    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5718    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7843    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9967    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2091    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4216    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.4216    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6340    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.6340    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2972    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0848    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.4216    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.8464    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   29.8464   10.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   11.6599    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4475    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4475    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6599    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8724    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.3555    5.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.9555    5.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  1 15  2  0  0  0  0
  1 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 12 19  2  0  0  0  0
  3 20  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 21 26  2  0  0  0  0
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 18 21  1  0  0  0  0
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 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 28 33  2  0  0  0  0
 31 34  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
>  <Mol_ID> (855)
857

>  <Formula> (855)
C22H32Cl4N10

>  <MolWeight> (855)
578.36848

>  <Cat> (855)
S3067

>  <Name> (855)
Chlorhexidine?2HCl

>  <Synonyms> (855)
NSC-185

>  <Target> (855)
Anti-infection

>  <Form> (855)
HCl

>  <CAS> (855)
3697-42-5

>  <URL> (855)
http://selleckchem.com/products/chlorhexidine-hcl.html

$$$$
Diclofenac Diethylamine.cdx
csChFnd80/04182514562D

 24 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0538    1.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0538    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    5.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    5.5806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    7.6733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2083    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2083    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4208    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6332    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4208    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 20  1  0  0  0  0
M  END
>  <Mol_ID> (856)
858

>  <Formula> (856)
C18H22Cl2N2O2

>  <MolWeight> (856)
369.28548

>  <Cat> (856)
S3063

>  <Name> (856)
Diclofenac Diethylamine

>  <Synonyms> (856)
N/A

>  <Target> (856)
COX

>  <Form> (856)
Diethylamine

>  <CAS> (856)
78213-16-8

>  <URL> (856)
http://selleckchem.com/products/diclofenac-diethylamine.html

$$$$
CATAFLAM (diclofenac potassium).cdx
csChFnd80/04182514562D

 20 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.9927    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2166    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.7806    4.0785    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  9 17  1  0  0  0  0
 12 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (857)
859

>  <Formula> (857)
C14H10Cl2KNO2

>  <MolWeight> (857)
334.239

>  <Cat> (857)
S3062

>  <Name> (857)
Diclofenac Potassium

>  <Synonyms> (857)
CGP-45840B

>  <Target> (857)
Immunology & Inflammation related

>  <Form> (857)
Potassium

>  <CAS> (857)
15307-81-0

>  <URL> (857)
http://selleckchem.com/products/diclofenac-potassium.html

$$$$
Epinephrine HCl.cdx
csChFnd80/04182514562D

 14 13  0  0  0  0  0  0  0  0999 V2000
    1.4000    2.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.8506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4258    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3000    3.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    3.6382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1089    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 10 11  1  0  0  0  0
  9 13  1  6  0  0  0
  4  9  1  0  0  0  0
M  END
>  <Mol_ID> (858)
860

>  <Formula> (858)
C9H14ClNO3

>  <MolWeight> (858)
219.66536

>  <Cat> (858)
S3061

>  <Name> (858)
Epinephrine HCl

>  <Synonyms> (858)
Adrenaline

>  <Target> (858)
Adrenergic Receptor

>  <Form> (858)
HCl

>  <CAS> (858)
55-31-2

>  <URL> (858)
http://selleckchem.com/products/epinephrine-hcl-adrenaline.html

$$$$
Inosine.cdx
csChFnd80/04182514562D

 19 21  0  0  0  0  0  0  0  0999 V2000
    2.7495    3.2831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6169    2.4602    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0495    1.1287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4495    1.1287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8822    2.4602    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2295    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2696    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2901    2.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3954    2.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5280    2.8810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0954    4.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6954    4.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2628    2.8810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7954    5.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0954    6.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6954    6.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9954    5.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1905    5.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  3  6  1  6  0  0  0
  4  7  1  6  0  0  0
  2  8  1  1  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
  5 14  1  1  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 15 19  2  0  0  0  0
M  END
>  <Mol_ID> (859)
861

>  <Formula> (859)
C10H12N4O5

>  <MolWeight> (859)
268.22608

>  <Cat> (859)
S2442

>  <Name> (859)
Inosine

>  <Synonyms> (859)
NSC 20262, INO 495

>  <Target> (859)
Others

>  <Form> (859)
free base

>  <CAS> (859)
58-63-9

>  <URL> (859)
http://selleckchem.com/products/inosine.html

$$$$
Beclomethasone dipropionate.cdx
csChFnd80/04182514562D

 38 41  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    6.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    6.2495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7348    6.7062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8013    7.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2324    9.0699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4366    7.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0055    6.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2079    1.4477    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5180    5.3126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7304    6.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7304    7.4078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9386    5.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9386    3.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
  5 27  1  1  0  0  0
  9 28  1  1  0  0  0
 12 29  1  1  0  0  0
 16 30  1  1  0  0  0
 10 31  1  6  0  0  0
 11 32  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 17 33  1  6  0  0  0
 14 38  1  1  0  0  0
M  END
>  <Mol_ID> (860)
862

>  <Formula> (860)
C28H37ClO7

>  <MolWeight> (860)
521.04218

>  <Cat> (860)
S3078

>  <Name> (860)
Beclomethasone dipropionate

>  <Synonyms> (860)
Beclometasone dipropionate,Beclovent,Beconase,Vancenase

>  <Target> (860)
Glucocorticoid Receptor

>  <Form> (860)
free base

>  <CAS> (860)
5534-09-8

>  <URL> (860)
http://selleckchem.com/products/beclomethasone-dipropionate.html

$$$$
Naloxone HCL.cdx
csChFnd80/04182514562D

 26 29  0  0  0  0  0  0  0  0999 V2000
    2.8000    4.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.1341    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9000    5.3465    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2000    6.5590    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8000    6.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.9217    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3000    2.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    5.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    2.2217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    1.7134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9976    1.7134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2623    1.5694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2101    5.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    6.5590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5623    7.9113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5758    8.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9099    8.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2710    9.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2845   10.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6088    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  3  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  1  1  0  0  0  0
 14 15  1  0  0  0  0
  7 15  1  0  0  0  0
 13 16  1  0  0  0  0
  8 17  2  0  0  0  0
  7 18  1  1  0  0  0
  2 19  1  1  0  0  0
  3 20  1  1  0  0  0
  4 21  1  1  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 22 19  1  0  0  0  0
M  END
>  <Mol_ID> (861)
863

>  <Formula> (861)
C19H22ClNO4

>  <MolWeight> (861)
363.83528

>  <Cat> (861)
S3066

>  <Name> (861)
Naloxone HCl

>  <Synonyms> (861)
N/A

>  <Target> (861)
Opioid Receptor

>  <Form> (861)
HCl

>  <CAS> (861)
357-08-4

>  <URL> (861)
http://selleckchem.com/products/naloxone-hcl.html

$$$$
Pircetam.cdx
csChFnd80/04182514562D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9163    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1531    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7836    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2073    3.6222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  1  7  1  0  0  0  0
  2 10  2  0  0  0  0
M  END
>  <Mol_ID> (862)
864

>  <Formula> (862)
C6H10N2O2

>  <MolWeight> (862)
142.1558

>  <Cat> (862)
S3070

>  <Name> (862)
Piracetam

>  <Synonyms> (862)
UCB 6215

>  <Target> (862)
GluR

>  <Form> (862)
free base

>  <CAS> (862)
7491-74-9

>  <URL> (862)
http://selleckchem.com/products/piracetam.html

$$$$
Acesulfame potassium.cdx
csChFnd80/04182514562D

 11 10  0  0  0  0  0  0  0  0999 V2000
    2.5912    2.3562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    3.0562    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    4.4562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5912    5.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8036    4.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8036    3.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5912    6.5562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0160    2.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8999    1.7406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5183    0.0000    0.0000 K   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  2  0  0  0  0
  6  8  1  0  0  0  0
  2  9  2  0  0  0  0
  2 10  2  0  0  0  0
M  END
>  <Mol_ID> (863)
865

>  <Formula> (863)
C4H5KNO4S

>  <MolWeight> (863)
202.2501

>  <Cat> (863)
S2884

>  <Name> (863)
Acesulfame Potassium

>  <Synonyms> (863)
N/A

>  <Target> (863)
Others

>  <Form> (863)
Potassium Salt

>  <CAS> (863)
55589-62-3

>  <URL> (863)
http://selleckchem.com/products/acesulfame-potassium.html

$$$$
Apocynin (acetovanillone).cdx
csChFnd80/04182514562D

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (864)
866

>  <Formula> (864)
C9H10O3

>  <MolWeight> (864)
166.1739

>  <Cat> (864)
S2425

>  <Name> (864)
Apocynin (NSC 2146)

>  <Synonyms> (864)
Acetovanillone, NSC 209524

>  <Target> (864)
NADPH-oxidase

>  <Form> (864)
free base

>  <CAS> (864)
498-02-2

>  <URL> (864)
http://selleckchem.com/products/apocynin-acetovanillone.html

$$$$
Schisandrin B.cdx
csChFnd80/04182514562D

 29 32  0  0  0  0  0  0  0  0999 V2000
    4.6194    3.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5559    4.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4069    4.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6194    2.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9451    4.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8366    5.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1762    3.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4069    5.2844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4069    1.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6148    1.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6643    5.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9268    3.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5424    7.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7235    5.8772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1762    2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8052    4.0584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3074    5.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0445    1.1989    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9585    7.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9268    2.2395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8637    8.2752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0902    6.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8777    1.7781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6780    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6371    8.2752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1936    1.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5288    9.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9810    8.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 15  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 19  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 18 25  1  6  0  0  0
 18 20  1  0  0  0  0
 19 26  1  0  0  0  0
 20 27  1  6  0  0  0
 21 28  1  0  0  0  0
 23 24  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (865)
867

>  <Formula> (865)
C23H28O6

>  <MolWeight> (865)
400.46482

>  <Cat> (865)
S3600

>  <Name> (865)
Schisandrin B (Sch B)

>  <Synonyms> (865)
N/A

>  <Target> (865)
ATM/ATR,P-gp

>  <Form> (865)
free base

>  <CAS> (865)
61281-37-6

>  <URL> (865)
http://selleckchem.com/products/schisandrin-b.html

$$$$
Gambogic acid.cdx
csChFnd80/04182514562D

 46 51  0  0  0  0  0  0  0  0999 V2000
    4.5346    3.5731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5362    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3612    4.2489    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7110    4.2489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5209    5.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7110    1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3553    1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1736    3.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9223    3.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1562    2.1731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0705    6.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9223    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7013    0.0184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1032    4.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2302    7.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1032    1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2781    3.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1048    5.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8403    7.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7798    9.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2781    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1049    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4771    4.2489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2475    6.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2907    6.3206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.7280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4771    1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6703    3.5731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2475    7.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6703    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8412    3.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1032    8.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3918    8.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9717    2.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3704    3.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4930    2.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8958    2.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2007    0.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4818    4.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9612    4.3029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5636    5.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2013    4.5865    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9636    5.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2013    7.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7236    5.6012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8490    4.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 10  1  0  0  0  0
  8 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 12  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 21  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 19 26  2  0  0  0  0
 21 27  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  2  0  0  0  0
 27 30  2  0  0  0  0
 28 31  1  0  0  0  0
 28 30  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 28 39  1  1  0  0  0
  8 40  2  0  0  0  0
  3  5  1  1  0  0  0
 41 42  1  0  0  0  0
 42  1  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
  3 45  1  0  0  0  0
 45 41  1  0  0  0  0
 42 46  1  6  0  0  0
 10 46  1  6  0  0  0
M  END
>  <Mol_ID> (866)
868

>  <Formula> (866)
C38H44O8

>  <MolWeight> (866)
628.75116

>  <Cat> (866)
S2448

>  <Name> (866)
Gambogic Acid

>  <Synonyms> (866)
Guttatic Acid, Guttic Acid, Beta-Guttiferrin

>  <Target> (866)
Bcl-2,Caspase

>  <Form> (866)
free base

>  <CAS> (866)
2752-65-0

>  <URL> (866)
http://selleckchem.com/products/gambogic-acid.html

$$$$
atovaquone (atavaquone, Mepron).cdx
csChFnd80/04182514562D

 26 29  0  0  0  0  0  0  0  0999 V2000
    4.8388    3.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0568    4.1919    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6374    4.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (867)
869

>  <Formula> (867)
C22H19ClO3

>  <MolWeight> (867)
366.83746

>  <Cat> (867)
S3079

>  <Name> (867)
Atovaquone

>  <Synonyms> (867)
Atavaquone

>  <Target> (867)
COVID-19,Fungal,Parasite

>  <Form> (867)
free base

>  <CAS> (867)
95233-18-4

>  <URL> (867)
http://selleckchem.com/products/atovaquone-atavaquone.html

$$$$
etravirine (TMC125).cdx
csChFnd80/04182514562D

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 20  5  1  0  0  0  0
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M  END
>  <Mol_ID> (868)
870

>  <Formula> (868)
C20H15BrN6O

>  <MolWeight> (868)
435.2767

>  <Cat> (868)
S3080

>  <Name> (868)
Etravirine (TMC125)

>  <Synonyms> (868)
R-165335

>  <Target> (868)
Reverse Transcriptase

>  <Form> (868)
free base

>  <CAS> (868)
269055-15-4

>  <URL> (868)
http://selleckchem.com/products/etravirine-tmc125.html

$$$$
U-104.cdx
csChFnd80/04182514562D

 21 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (869)
871

>  <Formula> (869)
C13H12FN3O3S

>  <MolWeight> (869)
309.3160832

>  <Cat> (869)
S2866

>  <Name> (869)
U-104

>  <Synonyms> (869)
MST-104, NSC 213841, SLC-0111, WBI-5111

>  <Target> (869)
Carbonic Anhydrase

>  <Form> (869)
free base

>  <CAS> (869)
178606-66-1

>  <URL> (869)
http://selleckchem.com/products/u-104.html

$$$$
Camostat mesilate.cdx
csChFnd80/04182514562D

 34 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (870)
872

>  <Formula> (870)
C21H26N4O8S

>  <MolWeight> (870)
494.51814

>  <Cat> (870)
S2874

>  <Name> (870)
Camostat Mesilate

>  <Synonyms> (870)
FOY-305, FOY-S980

>  <Target> (870)
COVID-19,Sodium Channel

>  <Form> (870)
Mesilate

>  <CAS> (870)
59721-29-8

>  <URL> (870)
http://selleckchem.com/products/camostat-mesilate-foy-305.html

$$$$
Rupatadine fumarate.cdx
csChFnd80/04182514562D

 38 41  0  0  0  0  0  0  0  0999 V2000
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    1.0555    4.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8014    5.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8112    6.3162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8295    5.2586    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.7524    1.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4001    1.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4100    0.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0579    1.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7425    2.3424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1147    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    0.0972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6954    2.4395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  9 15  2  0  0  0  0
 10 12  2  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 23 28  2  0  0  0  0
 26 29  1  0  0  0  0
 22 24  1  0  0  0  0
 16 22  1  0  0  0  0
 11 19  2  0  0  0  0
 14 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 31 35  2  0  0  0  0
 31 36  1  0  0  0  0
 34 37  2  0  0  0  0
 34 38  1  0  0  0  0
M  END
>  <Mol_ID> (871)
873

>  <Formula> (871)
C30H30ClN3O4

>  <MolWeight> (871)
532.0299

>  <Cat> (871)
S3052

>  <Name> (871)
Rupatadine Fumarate

>  <Synonyms> (871)
N/A

>  <Target> (871)
Histamine Receptor

>  <Form> (871)
Fumarate

>  <CAS> (871)
182349-12-8

>  <URL> (871)
http://selleckchem.com/products/rupatadine-fumarate.html

$$$$
Guanosine.cdx
csChFnd80/04182514562D

 20 22  0  0  0  0  0  0  0  0999 V2000
    5.6199    4.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    2.8755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0358    4.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9119    5.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8898    2.4260    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3397    2.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4692    2.9113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7477    5.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6199    6.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7482    3.2653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4761    1.1295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0358    6.6540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1477    5.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9158    7.8709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6308    2.4419    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0761    1.1295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2954    0.0080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3022    2.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2648    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  2  1  1  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  6  0  0  0
 15 18  1  1  0  0  0
 15 16  1  0  0  0  0
 16 19  1  6  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (872)
874

>  <Formula> (872)
C10H13N5O5

>  <MolWeight> (872)
283.24072

>  <Cat> (872)
S2439

>  <Name> (872)
Guanosine

>  <Synonyms> (872)
N/A

>  <Target> (872)
Nucleoside Analog/Antimetabolite

>  <Form> (872)
free base

>  <CAS> (872)
118-00-3

>  <URL> (872)
http://selleckchem.com/products/guanosine.html

$$$$
Indacaterol Maleate.cdx
csChFnd80/04182514562D

 37 39  0  0  0  0  0  0  0  0999 V2000
   12.4779    6.5090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2655    7.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0531    6.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0531    5.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2655    4.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2655    3.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4779    2.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6904    3.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6904    4.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4779    5.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2655    8.6090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9028    5.1090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0531    2.3090    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8406    3.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0531    0.9090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6282    2.3090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1368    2.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4157    3.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2694    4.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    4.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    5.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    5.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    7.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    7.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1165    3.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3289    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1165    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3247    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3289    5.5830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5371    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3247    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5329    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
  2 11  2  0  0  0  0
  9 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 17 25  1  0  0  0  0
 20 25  2  0  0  0  0
 26 27  1  0  0  0  0
 23 26  1  0  0  0  0
 28 29  1  0  0  0  0
 22 28  1  0  0  0  0
 16 18  1  0  0  0  0
 14 16  1  0  0  0  0
  6 13  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 32 33  1  0  0  0  0
 31 34  2  0  0  0  0
 31 35  1  0  0  0  0
 33 36  2  0  0  0  0
 33 37  1  0  0  0  0
M  END
>  <Mol_ID> (873)
875

>  <Formula> (873)
C28H32N2O7

>  <MolWeight> (873)
508.56288

>  <Cat> (873)
S3083

>  <Name> (873)
Indacaterol Maleate

>  <Synonyms> (873)
QAB149

>  <Target> (873)
Adrenergic Receptor

>  <Form> (873)
Maleate

>  <CAS> (873)
753498-25-8

>  <URL> (873)
http://selleckchem.com/products/indacaterol-maleate.html

$$$$
Betulinic acid.cdx
csChFnd80/04182514562D

 37 41  0  0  0  0  0  0  0  0999 V2000
    8.5250    6.2476    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7513    5.5461    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3134    5.5461    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8194    7.6016    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7513    4.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7715    6.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1051    5.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3134    4.1532    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1067    6.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2025    7.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8971    8.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5250    3.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4730    3.8442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0811    6.1742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1067    3.4517    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3134    2.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8855    5.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3682    9.9657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8855    4.1532    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1166    2.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6739    3.4517    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9149    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6739    2.0538    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4622    4.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4622    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2360    3.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2360    2.0538    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.3377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5397    4.8547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3134    6.9491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6627    4.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0986    4.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6627    0.6657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8777    2.7522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4637    0.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8245    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5262    8.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  6  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  7  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 30  1  1  0  0  0
  4 10  1  0  0  0  0
  4 11  1  6  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  6  0  0  0
  8 12  1  0  0  0  0
  9 17  1  0  0  0  0
 11 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 32  1  1  0  0  0
 17 19  1  0  0  0  0
 19 21  1  0  0  0  0
 19 34  1  6  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 31  1  1  0  0  0
 22 23  1  0  0  0  0
 23 25  1  0  0  0  0
 23 33  1  6  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 35  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 25 36  1  0  0  0  0
 11 37  1  0  0  0  0
M  END
>  <Mol_ID> (874)
876

>  <Formula> (874)
C30H48O3

>  <MolWeight> (874)
456.70032

>  <Cat> (874)
S3603

>  <Name> (874)
Betulinic acid

>  <Synonyms> (874)
ALS-357, Lupatic acid, Betulic acid

>  <Target> (874)
NF-¦ÊB,Topoisomerase

>  <Form> (874)
free base

>  <CAS> (874)
472-15-1

>  <URL> (874)
http://selleckchem.com/products/betulinic-acid.html

$$$$
Triptolide.cdx
csChFnd80/04182514562D

 27 33  0  0  0  0  0  0  0  0999 V2000
    6.1099    4.3264    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3399    3.6242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1099    5.7263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8800    3.6242    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3399    2.2287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5697    4.3264    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6089    3.0092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3399    6.4242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8800    2.2287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6502    4.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1099    1.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5697    5.7263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7560    3.6459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5872    7.1262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    1.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4203    3.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 25  1  6  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 14  1  6  0  0  0
 15 18  2  0  0  0  0
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 17 21  1  0  0  0  0
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M  END
>  <Mol_ID> (875)
877

>  <Formula> (875)
C20H24O6

>  <MolWeight> (875)
360.40096

>  <Cat> (875)
S3604

>  <Name> (875)
Triptolide (PG490)

>  <Synonyms> (875)
NSC 163062

>  <Target> (875)
ADC Cytotoxin,Apoptosis related,HSP (HSP90),MDM2/MDMX,NF-¦ÊB

>  <Form> (875)
free base

>  <CAS> (875)
38748-32-2

>  <URL> (875)
http://selleckchem.com/products/triptolide.html

$$$$
PF-562271.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (876)
878

>  <Formula> (876)
C21H20F3N7O3S

>  <MolWeight> (876)
507.4888096

>  <Cat> (876)
S2890

>  <Name> (876)
PF-562271

>  <Synonyms> (876)
PF-00562271

>  <Target> (876)
CDK,FAK,Pyk2

>  <Form> (876)
free base

>  <CAS> (876)
717907-75-0

>  <URL> (876)
http://selleckchem.com/products/pf-562271.html

$$$$
Pirfenidone.cdx
csChFnd80/04182514562D

 14 15  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
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M  END
>  <Mol_ID> (877)
879

>  <Formula> (877)
C12H11NO

>  <MolWeight> (877)
185.22184

>  <Cat> (877)
S2907

>  <Name> (877)
Pirfenidone (S-7701)

>  <Synonyms> (877)
AMR-69

>  <Target> (877)
CCR,TGF-beta/Smad

>  <Form> (877)
free base

>  <CAS> (877)
53179-13-8

>  <URL> (877)
http://selleckchem.com/products/pirfenidone.html

$$$$
Tempol.cdx
csChFnd80/04182514562D

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  3  8  1  0  0  0  0
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M  RAD  1   7   2
M  END
>  <Mol_ID> (878)
880

>  <Formula> (878)
C9H18NO2 *

>  <MolWeight> (878)
172.24472

>  <Cat> (878)
S2910

>  <Name> (878)
Tempol

>  <Synonyms> (878)
4-Hydroxy-TEMPO

>  <Target> (878)
Immunology & Inflammation related

>  <Form> (878)
free base

>  <CAS> (878)
2226-96-2

>  <URL> (878)
http://selleckchem.com/products/tempol-4-hydroxy-tempo.html

$$$$
SB 271046.cdx
csChFnd80/04182514562D

 29 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (879)
881

>  <Formula> (879)
C20H22ClN3O3S2

>  <MolWeight> (879)
451.98998

>  <Cat> (879)
S2856

>  <Name> (879)
SB 271046 hydrochloride

>  <Synonyms> (879)
N/A

>  <Target> (879)
5-HT Receptor

>  <Form> (879)
hydrochloride

>  <CAS> (879)
209481-24-3

>  <URL> (879)
http://selleckchem.com/products/sb-271046.html

$$$$
SB 742457.cdx
csChFnd80/04182514562D

 25 28  0  0  0  0  0  0  0  0999 V2000
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    2.4298    2.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  2  0  0  0  0
 18  8  1  0  0  0  0
  8 19  2  0  0  0  0
 11 14  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 16  1  0  0  0  0
 13 20  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (880)
882

>  <Formula> (880)
C19H19N3O2S

>  <MolWeight> (880)
353.43806

>  <Cat> (880)
S2894

>  <Name> (880)
SB742457

>  <Synonyms> (880)
GSK 742457

>  <Target> (880)
5-HT Receptor

>  <Form> (880)
free base

>  <CAS> (880)
607742-69-8

>  <URL> (880)
http://selleckchem.com/products/sb-742457.html

$$$$
S-Ruxolitinib.cdx
csChFnd80/04182514562D

 23 26  0  0  0  0  0  0  0  0999 V2000
    1.2083    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7478    2.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5709    1.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2083    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0813    5.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5139    6.3505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3465    5.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1678    8.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1295    7.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8679    9.9745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9311   11.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6521   10.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7726    9.5979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  6  4  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  9  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 14 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 13  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  3  0  0  0  0
M  END
>  <Mol_ID> (881)
883

>  <Formula> (881)
C17H18N6

>  <MolWeight> (881)
306.36502

>  <Cat> (881)
S2902

>  <Name> (881)
S-Ruxolitinib (INCB018424)

>  <Synonyms> (881)
N/A

>  <Target> (881)
JAK

>  <Form> (881)
free base

>  <CAS> (881)
941685-37-6

>  <URL> (881)
http://selleckchem.com/products/s-ruxolitinib.html

$$$$
Lumiracoxib.cdx
csChFnd80/04182514562D

 20 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2595    6.3583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 12 19  1  0  0  0  0
  4 20  1  0  0  0  0
M  END
>  <Mol_ID> (882)
884

>  <Formula> (882)
C15H13ClFNO2

>  <MolWeight> (882)
293.7206232

>  <Cat> (882)
S2903

>  <Name> (882)
Lumiracoxib

>  <Synonyms> (882)
COX-189

>  <Target> (882)
COX

>  <Form> (882)
free base

>  <CAS> (882)
220991-20-8

>  <URL> (882)
http://selleckchem.com/products/lumiracoxib-cox-189.html

$$$$
JNJ7777120.cdx
csChFnd80/04182514562D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    5.5413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    3.7087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    5.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2389    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8802    3.6331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2802    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9802    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2802    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9778    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (883)
885

>  <Formula> (883)
C14H16ClN3O

>  <MolWeight> (883)
277.74934

>  <Cat> (883)
S2905

>  <Name> (883)
JNJ-7777120

>  <Synonyms> (883)
N/A

>  <Target> (883)
Histamine Receptor

>  <Form> (883)
free base

>  <CAS> (883)
459168-41-3

>  <URL> (883)
http://selleckchem.com/products/jnj-7777120.html

$$$$
ABILIFY (aripiprazole).cdx
csChFnd80/04182514562D

 30 33  0  0  0  0  0  0  0  0999 V2000
   13.3073    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1571    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1571    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3653    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  2  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 24 29  1  0  0  0  0
 25 30  1  0  0  0  0
M  END
>  <Mol_ID> (884)
886

>  <Formula> (884)
C23H27Cl2N3O2

>  <MolWeight> (884)
448.38538

>  <Cat> (884)
S1975

>  <Name> (884)
Aripiprazole

>  <Synonyms> (884)
OPC-14597

>  <Target> (884)
5-HT Receptor

>  <Form> (884)
free base

>  <CAS> (884)
129722-12-9

>  <URL> (884)
http://selleckchem.com/products/aripiprazole-abilify.html

$$$$
Duloxetine hydrochloride.cdx
csChFnd80/04182514562D

 22 23  0  0  0  0  0  0  0  0999 V2000
    3.5660    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5660    4.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7785    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7785    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4158    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5702    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.9951    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2075    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    2.0878    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    2.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  3 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
>  <Mol_ID> (885)
887

>  <Formula> (885)
C18H20ClNOS

>  <MolWeight> (885)
333.8755

>  <Cat> (885)
S2084

>  <Name> (885)
Duloxetine HCl

>  <Synonyms> (885)
LY-248686 HCl

>  <Target> (885)
5-HT Receptor,Serotonin Transporter

>  <Form> (885)
HCl

>  <CAS> (885)
136434-34-9

>  <URL> (885)
http://selleckchem.com/products/duloxetine-hcl-cymbalta.html

$$$$
Almotriptan malate.cdx
csChFnd80/04182514562D

 32 33  0  0  0  0  0  0  0  0999 V2000
    5.8404    4.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8404    3.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529    2.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    3.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    4.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529    5.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    5.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    4.5014    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    5.1990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7240    3.2890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1240    3.2890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    6.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.8824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    4.6295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5968    2.6688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4197    3.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5968    4.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0279    6.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3926    6.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3261    5.5142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8950    4.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6907    5.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5841    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7966    2.0951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.5841    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3759    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7966    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0048    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0048    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2130    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0048    5.5830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  9  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  5  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
>  <Mol_ID> (886)
888

>  <Formula> (886)
C21H31N3O7S

>  <MolWeight> (886)
469.55174

>  <Cat> (886)
S2096

>  <Name> (886)
Almotriptan Malate

>  <Synonyms> (886)
LAS 31416

>  <Target> (886)
5-HT Receptor

>  <Form> (886)
Malate

>  <CAS> (886)
181183-52-8

>  <URL> (886)
http://selleckchem.com/products/almotriptan-malate-axert.html

$$$$
Paroxetine hydrochloride.cdx
csChFnd80/04182514562D

 25 27  0  0  0  0  0  0  0  0999 V2000
    8.2123    4.9146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2123    3.5146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4248    2.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6372    3.5146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6372    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    5.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    5.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    3.5146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    2.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    7.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    7.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5750    7.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5750    5.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    3.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    1.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.2496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.9844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    7.7122    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4617    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  6  0  0  0
  7  8  2  0  0  0  0
  9 10  1  0  0  0  0
  2 10  1  1  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
>  <Mol_ID> (887)
889

>  <Formula> (887)
C19H21ClFNO3

>  <MolWeight> (887)
365.8263432

>  <Cat> (887)
S3005

>  <Name> (887)
Paroxetine HCl

>  <Synonyms> (887)
BRL-29060A, FG-7051

>  <Target> (887)
Serotonin Transporter

>  <Form> (887)
Hydrochloride

>  <CAS> (887)
78246-49-8

>  <URL> (887)
http://selleckchem.com/products/paroxetine-hcl.html

$$$$
Terazosin hydrochloride.cdx
csChFnd80/04182514562D

 31 31  0  0  0  0  0  0  0  0999 V2000
   10.4421    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4421    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6545    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8670    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8670    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6545    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2296    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0172    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0172    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2296    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8090    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6008    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8090    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6008    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6545    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0752    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2876    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5001    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5001    5.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2876    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0752    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7083    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9165    5.5927    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   17.7083    7.6854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0628    4.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4323    3.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1323    5.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1955    6.1621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3060    1.1326    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.3920    3.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9920    3.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
  3 15  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (888)
890

>  <Formula> (888)
C19H30ClN5O6

>  <MolWeight> (888)
459.9244

>  <Cat> (888)
S2059

>  <Name> (888)
Terazosin HCl Dihydrate

>  <Synonyms> (888)
N/A

>  <Target> (888)
Adrenergic Receptor

>  <Form> (888)
HCl & Dihydrate

>  <CAS> (888)
70024-40-7

>  <URL> (888)
http://selleckchem.com/products/terazosin-hydrochloride-hytrin.html

$$$$
Ivabradine hydrocloride.cdx
csChFnd80/04182514562D

 35 37  0  0  0  0  0  0  0  0999 V2000
    8.0762   17.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0762   15.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2886   14.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5011   15.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5011   17.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2886   17.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2886   19.1223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7093   17.7247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   19.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9175   17.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3762   14.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5886   13.7147    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9497   12.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9632   11.3806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3243   10.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6156   11.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3378    9.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6989    7.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7124    6.7124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3909    7.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2055    6.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0488    5.0387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0387    4.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4299    4.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1748    5.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6965    4.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3341    3.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3241    2.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6764    2.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9865    2.9630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9630    0.9865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9495    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5611    5.2347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8324   10.8850    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  3  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 19  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 23  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 25 34  2  0  0  0  0
M  END
>  <Mol_ID> (889)
891

>  <Formula> (889)
C27H37ClN2O5

>  <MolWeight> (889)
505.04608

>  <Cat> (889)
S2086

>  <Name> (889)
Ivabradine HCl

>  <Synonyms> (889)
S 16257-2,S-18982 D6 hydrochloride

>  <Target> (889)
Adrenergic Receptor

>  <Form> (889)
HCl

>  <CAS> (889)
148849-67-6

>  <URL> (889)
http://selleckchem.com/products/ivabradine-hcl-procoralan.html

$$$$
Betaxolol.cdx
csChFnd80/04182514562D

 22 23  0  0  0  0  0  0  0  0999 V2000
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 22 20  1  0  0  0  0
M  END
>  <Mol_ID> (890)
892

>  <Formula> (890)
C18H29NO3

>  <MolWeight> (890)
307.42776

>  <Cat> (890)
S2091

>  <Name> (890)
Betaxolol

>  <Synonyms> (890)
SL 75212,Dextrobetaxolol

>  <Target> (890)
Adrenergic Receptor

>  <Form> (890)
free base

>  <CAS> (890)
63659-18-7

>  <URL> (890)
http://selleckchem.com/products/betaxolol-betoptic.html

$$$$
Cisatracurium besylate.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (891)
893

>  <Formula> (891)
C65H82N2O18S2

>  <MolWeight> (891)
1243.47918

>  <Cat> (891)
S2113

>  <Name> (891)
Cisatracurium Besylate

>  <Synonyms> (891)
51W89

>  <Target> (891)
Adrenergic Receptor

>  <Form> (891)
Besylate

>  <CAS> (891)
96946-42-8

>  <URL> (891)
http://selleckchem.com/products/cisatracurium-besylate-nimbex.html

$$$$
Levosulpiride.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (892)
894

>  <Formula> (892)
C15H23N3O4S

>  <MolWeight> (892)
341.42582

>  <Cat> (892)
S2104

>  <Name> (892)
Levosulpiride

>  <Synonyms> (892)
RV-12309,S-(-)-Sulpiride

>  <Target> (892)
Dopamine Receptor

>  <Form> (892)
free base

>  <CAS> (892)
23672-07-3

>  <URL> (892)
http://selleckchem.com/products/levosulpiride-levogastrol.html

$$$$
Trimebutine.cdx
csChFnd80/04182514562D

 28 29  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.5976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2578    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6827    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1678    4.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7726    1.5918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5629    4.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3775    1.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 18 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 18  1  0  0  0  0
M  END
>  <Mol_ID> (893)
895

>  <Formula> (893)
C22H29NO5

>  <MolWeight> (893)
387.46936

>  <Cat> (893)
S2085

>  <Name> (893)
Trimebutine

>  <Synonyms> (893)
Mebutin

>  <Target> (893)
Opioid Receptor

>  <Form> (893)
free base

>  <CAS> (893)
39133-31-8

>  <URL> (893)
http://selleckchem.com/products/trimebutine.html

$$$$
Naltrexone hydrochloride.cdx
csChFnd80/04182514562D

 26 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9000    3.6331    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2000    4.8455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8000    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3000    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3000    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6876    0.5082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9976    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5976    4.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5623    6.1978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2100    5.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9146    5.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1271    6.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5271    6.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8271    7.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9015    2.7269    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  8  1  0  0  0  0
 11 15  1  6  0  0  0
  3 15  1  0  0  0  0
 12 16  2  0  0  0  0
  2 17  1  0  0  0  0
  8 18  1  1  0  0  0
  9 19  1  1  0  0  0
 19 20  1  0  0  0  0
  7 21  1  1  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 23  1  0  0  0  0
M  END
>  <Mol_ID> (894)
896

>  <Formula> (894)
C20H24ClNO4

>  <MolWeight> (894)
377.86186

>  <Cat> (894)
S2103

>  <Name> (894)
Naltrexone HCl

>  <Synonyms> (894)
PTI-901

>  <Target> (894)
Opioid Receptor

>  <Form> (894)
Hydrochloride

>  <CAS> (894)
16676-29-2

>  <URL> (894)
http://selleckchem.com/products/naltrexone-hcl.html

$$$$
PF477736.cdx
csChFnd80/04182514562D

 31 35  0  0  0  0  0  0  0  0999 V2000
    7.2578    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0141    1.6601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8370    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0141    3.9253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2370    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.0599    1.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3914    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   14.0599    3.9253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5201    4.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5061    5.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7880    6.4379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3888    5.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0912    6.1708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  6  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 14  1  0  0  0  0
 10 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 10  2  0  0  0  0
 24 26  1  0  0  0  0
  9 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30  6  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
>  <Mol_ID> (895)
897

>  <Formula> (895)
C22H25N7O2

>  <MolWeight> (895)
419.4796

>  <Cat> (895)
S2904

>  <Name> (895)
PF-477736

>  <Synonyms> (895)
PF-736, PF-00477736

>  <Target> (895)
Chk

>  <Form> (895)
free base

>  <CAS> (895)
952021-60-2

>  <URL> (895)
http://selleckchem.com/products/pf-477736.html

$$$$
Dapivirine.cdx
csChFnd80/04182514562D

 25 27  0  0  0  0  0  0  0  0999 V2000
    4.9000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  1  1  0  0  0  0
  9  2  1  0  0  0  0
 11  2  1  0  0  0  0
  3  5  1  0  0  0  0
  6  3  1  0  0  0  0
  7  3  2  0  0  0  0
  5  4  1  0  0  0  0
 14  4  2  0  0  0  0
 12  6  2  0  0  0  0
 24  6  1  0  0  0  0
 13  7  1  0  0  0  0
 23  7  1  0  0  0  0
  8 10  3  0  0  0  0
 18  9  2  0  0  0  0
 10 16  1  0  0  0  0
 17 11  1  0  0  0  0
 12 15  1  0  0  0  0
 15 13  2  0  0  0  0
 18 14  1  0  0  0  0
 25 15  1  0  0  0  0
 16 20  1  0  0  0  0
 19 16  2  0  0  0  0
 21 17  2  0  0  0  0
 22 17  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
M  END
>  <Mol_ID> (896)
898

>  <Formula> (896)
C20H19N5

>  <MolWeight> (896)
329.39836

>  <Cat> (896)
S2914

>  <Name> (896)
Dapivirine (TMC120)

>  <Synonyms> (896)
N/A

>  <Target> (896)
Reverse Transcriptase

>  <Form> (896)
free base

>  <CAS> (896)
244767-67-7

>  <URL> (896)
http://selleckchem.com/products/dapivirine.html

$$$$
HC 030031.cdx
csChFnd80/04182514562D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.6537    3.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6463    2.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9836    1.6423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8174    2.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4347    5.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2311    3.5083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4514    5.6004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    2.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (897)
899

>  <Formula> (897)
C18H21N5O3

>  <MolWeight> (897)
355.39104

>  <Cat> (897)
S2918

>  <Name> (897)
HC-030031

>  <Synonyms> (897)
TOSLAB 829227

>  <Target> (897)
TRP Channel

>  <Form> (897)
free base

>  <CAS> (897)
349085-38-7

>  <URL> (897)
http://selleckchem.com/products/hc-030031.html

$$$$
PF 573228.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (898)
900

>  <Formula> (898)
C22H20F3N5O3S

>  <MolWeight> (898)
491.4861096

>  <Cat> (898)
S2013

>  <Name> (898)
PF-573228

>  <Synonyms> (898)
N/A

>  <Target> (898)
Apoptosis related,FAK

>  <Form> (898)
free base

>  <CAS> (898)
869288-64-2

>  <URL> (898)
http://selleckchem.com/products/pf-573228.html

$$$$
Ki16198.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (899)
901

>  <Formula> (899)
C24H25ClN2O5S

>  <MolWeight> (899)
488.9837

>  <Cat> (899)
S2906

>  <Name> (899)
Ki16198

>  <Synonyms> (899)
N/A

>  <Target> (899)
LPA Receptor

>  <Form> (899)
free base

>  <CAS> (899)
355025-13-7

>  <URL> (899)
http://selleckchem.com/products/ki16198.html

$$$$
icotinib.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (900)
902

>  <Formula> (900)
C22H21N3O4

>  <MolWeight> (900)
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>  <Cat> (900)
S2922

>  <Name> (900)
Icotinib (BPI-2009H)

>  <Synonyms> (900)
BPI-2009H

>  <Target> (900)
EGFR

>  <Form> (900)
free base

>  <CAS> (900)
610798-31-7

>  <URL> (900)
http://selleckchem.com/products/icotinib.html

$$$$
TAK 715.cdx
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    1.1591    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2224    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6550    3.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0244    3.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7265    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8624    2.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9504    3.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 16 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
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 25 26  1  0  0  0  0
 21 26  2  0  0  0  0
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 28 29  1  0  0  0  0
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 12 20  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (901)
903

>  <Formula> (901)
C24H21N3OS

>  <MolWeight> (901)
399.50804

>  <Cat> (901)
S2928

>  <Name> (901)
TAK-715

>  <Synonyms> (901)
N/A

>  <Target> (901)
p38 MAPK

>  <Form> (901)
free base

>  <CAS> (901)
303162-79-0

>  <URL> (901)
http://selleckchem.com/products/tak-715.html

$$$$
TDZD-8.cdx
csChFnd80/04182514562D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.0923    0.6457    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    1.8581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081    2.3291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4617    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0380    4.2680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5021    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205    3.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329    2.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    3.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    2.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    0.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    0.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329    0.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  2  0  0  0  0
  5  7  2  0  0  0  0
  2  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
  4  9  1  0  0  0  0
M  END
>  <Mol_ID> (902)
904

>  <Formula> (902)
C10H10N2O2S

>  <MolWeight> (902)
222.2636

>  <Cat> (902)
S2926

>  <Name> (902)
TDZD-8

>  <Synonyms> (902)
NP 01139

>  <Target> (902)
COVID-19,GSK-3

>  <Form> (902)
free base

>  <CAS> (902)
327036-89-5

>  <URL> (902)
http://selleckchem.com/products/tdzd-8.html

$$$$
Melatonin.cdx
csChFnd80/04182514562D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.0927    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3927    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5621    2.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7085    4.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4295    4.6735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5989    1.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9258    2.2093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9626    1.2758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2894    1.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3262    0.7734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5795    3.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  6  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (903)
905

>  <Formula> (903)
C13H16N2O2

>  <MolWeight> (903)
232.27834

>  <Cat> (903)
S1204

>  <Name> (903)
Melatonin (NSC 113928)

>  <Synonyms> (903)
NSC 56423, N-Acetyl-5-methoxytryptamine,NSC 113928,MT

>  <Target> (903)
Apoptosis related,ATF/CREB & c-Fos/c-Jun,Autophagy,COX,Mitophagy,MT Receptor

>  <Form> (903)
free base

>  <CAS> (903)
73-31-4

>  <URL> (903)
http://selleckchem.com/products/Melatonin.html

$$$$
Felbamate.cdx
csChFnd80/04182514562D

 17 17  0  0  0  0  0  0  0  0999 V2000
    3.6331    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
>  <Mol_ID> (904)
906

>  <Formula> (904)
C11H14N2O4

>  <MolWeight> (904)
238.23986

>  <Cat> (904)
S1330

>  <Name> (904)
Felbamate

>  <Synonyms> (904)
Felbatol, ADD-03055,W-554

>  <Target> (904)
NMDAR

>  <Form> (904)
free base

>  <CAS> (904)
25451-15-4

>  <URL> (904)
http://selleckchem.com/products/Felbamate.html

$$$$
Fluvoxamine maleate.cdx
csChFnd80/04182514562D

 30 29  0  0  0  0  0  0  0  0999 V2000
    2.3422    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6992    1.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6926    2.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3290    4.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9720    4.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9786    3.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7146    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    2.7046    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3190    5.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6713    4.9566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6612    5.9466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0135    5.5842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9566    6.6713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9466    7.6612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2989    7.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2888    8.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6411    7.9265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0035    6.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3558    6.2118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3457    7.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6513    4.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8679    5.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8679    6.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0846    4.6393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6513    3.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8637    2.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8637    1.1295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0804    3.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 11 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 27  2  0  0  0  0
 27 28  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (905)
907

>  <Formula> (905)
C19H25F3N2O6

>  <MolWeight> (905)
434.4068096

>  <Cat> (905)
S1336

>  <Name> (905)
Fluvoxamine (DU-23000) maleate

>  <Synonyms> (905)
MK-264,DU-23000 maleate

>  <Target> (905)
Serotonin Transporter

>  <Form> (905)
Maleate

>  <CAS> (905)
61718-82-9

>  <URL> (905)
http://selleckchem.com/products/Fluvoxamine-maleate.html

$$$$
Oxcarbazepine.cdx
csChFnd80/04182514562D

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.2370    2.4097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    2.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    3.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    4.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9370    5.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    4.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    3.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    5.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    5.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    3.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1484    1.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5328    0.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4057    1.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8942    3.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2891    5.7390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6316    1.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4175    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2404    1.0485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  1  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  3  1  0  0  0  0
  4 16  2  0  0  0  0
  1 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
>  <Mol_ID> (906)
908

>  <Formula> (906)
C15H12N2O2

>  <MolWeight> (906)
252.26798

>  <Cat> (906)
S1391

>  <Name> (906)
Oxcarbazepine

>  <Synonyms> (906)
GP47680

>  <Target> (906)
Sodium Channel

>  <Form> (906)
free base

>  <CAS> (906)
28721-07-5

>  <URL> (906)
http://selleckchem.com/products/Oxcarbazepine.html

$$$$
NAQUIVAL (trichlormethiazide).cdx
csChFnd80/04182514562D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.5914    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5914    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8039    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0163    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0163    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8039    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2287    1.3976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4412    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4412    3.4976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2287    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3832    4.1951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3832    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0209    2.7523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3832    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2388    0.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2187    0.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6494    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6494    5.5903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.8576    3.4976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
  7 16  2  0  0  0  0
  7 17  2  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (907)
909

>  <Formula> (907)
C8H8Cl3N3O4S2

>  <MolWeight> (907)
380.65582

>  <Cat> (907)
S1667

>  <Name> (907)
Trichlormethiazide

>  <Synonyms> (907)
N/A

>  <Target> (907)
Others

>  <Form> (907)
free base

>  <CAS> (907)
133-67-5

>  <URL> (907)
http://selleckchem.com/products/Trichlormethiazide(Achletin).html

$$$$
Pranlukast.cdx
csChFnd80/04182514562D

 36 40  0  0  0  0  0  0  0  0999 V2000
    5.8488    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0613    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2737    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2737    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0613    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.6694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4819    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6902    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8984    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6902    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8984    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1108    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3233    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.7397    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9479    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1562    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3644    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5726    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7851    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9975    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9975    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7851    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5726    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 19  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 31  1  0  0  0  0
 16 12  1  0  0  0  0
M  END
>  <Mol_ID> (908)
910

>  <Formula> (908)
C27H23N5O4

>  <MolWeight> (908)
481.50262

>  <Cat> (908)
S1829

>  <Name> (908)
Pranlukast

>  <Synonyms> (908)
ONO-1078,ono-rs-411

>  <Target> (908)
Immunology & Inflammation related

>  <Form> (908)
free base

>  <CAS> (908)
103177-37-3

>  <URL> (908)
http://selleckchem.com/products/pranlukast.html

$$$$
Oxfendazole.cdx
csChFnd80/04182514562D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.6331    1.3951    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    1.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    3.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    2.7951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5175    4.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9126    4.0034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6102    5.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    5.2116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  3  1  0  0  0  0
  2 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  2  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  2  0  0  0  0
M  END
>  <Mol_ID> (909)
911

>  <Formula> (909)
C15H13N3O3S

>  <MolWeight> (909)
315.34702

>  <Cat> (909)
S1830

>  <Name> (909)
Oxfendazole

>  <Synonyms> (909)
RS-8858,Fenbendazole sulfoxide

>  <Target> (909)
Parasite

>  <Form> (909)
free base

>  <CAS> (909)
53716-50-0

>  <URL> (909)
http://selleckchem.com/products/oxfendazole.html

$$$$
Tizanidine hydrochloride.cdx
csChFnd80/04182514562D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.2115    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9679    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7908    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9679    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0033    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    6.2850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    4.3233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3678    4.6342    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  6 10  1  0  0  0  0
  1 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  2  0  0  0  0
M  END
>  <Mol_ID> (910)
912

>  <Formula> (910)
C9H9Cl2N5S

>  <MolWeight> (910)
290.17226

>  <Cat> (910)
S1437

>  <Name> (910)
Tizanidine HCl

>  <Synonyms> (910)
DS 103-282

>  <Target> (910)
Adrenergic Receptor

>  <Form> (910)
Hydrochloride

>  <CAS> (910)
64461-82-1

>  <URL> (910)
http://selleckchem.com/products/Tizanidine-hydrochloride.html

$$$$
Erythromycin ethylsuccinate.cdx
csChFnd80/04182514562D

 60 62  0  0  0  0  0  0  0  0999 V2000
    3.6459   10.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8644   11.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4334   11.2051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    9.1049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8582    8.4049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4333    8.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    9.1049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2831    8.4049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4955    9.1049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4955   10.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121   11.2122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7121   12.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955   13.3195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4955   14.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831   12.6195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0664   13.3219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8479   12.6163    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6355   13.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    7.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706   10.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    7.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246   10.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8742    9.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9743    7.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0764   14.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    6.3049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4955    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7121    4.1976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9288    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    6.3049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7121    7.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    7.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4291    4.1976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6458    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    6.3049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4291    7.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3290    3.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9246    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 13 14  1  1  0  0  0
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 17  2  1  0  0  0  0
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  7 20  1  6  0  0  0
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 16 25  1  1  0  0  0
  9 26  1  1  0  0  0
  9 27  1  6  0  0  0
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 29 30  1  0  0  0  0
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 31 32  1  0  0  0  0
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 34 29  1  0  0  0  0
 29 21  1  6  0  0  0
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 31 36  1  6  0  0  0
 30 37  1  1  0  0  0
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 41 42  2  0  0  0  0
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 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 38 46  2  0  0  0  0
 47 48  1  0  0  0  0
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 50 51  1  0  0  0  0
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 52 47  1  0  0  0  0
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 18 58  1  0  0  0  0
 36 59  1  0  0  0  0
 36 60  1  0  0  0  0
M  END
>  <Mol_ID> (911)
913

>  <Formula> (911)
C43H75NO16

>  <MolWeight> (911)
862.0527

>  <Cat> (911)
S4060

>  <Name> (911)
Erythromycin Ethylsuccinate

>  <Synonyms> (911)
N/A

>  <Target> (911)
Antibiotics,Bacterial

>  <Form> (911)
free base

>  <CAS> (911)
1264-62-6

>  <URL> (911)
http://selleckchem.com/products/erythromycin-ethylsuccinate.html

$$$$
Linezolid.cdx
csChFnd80/04182514562D

 35 37  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7322    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
  6 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  3  0  0  0  0
 15 19  2  0  0  0  0
 19 20  1  0  0  0  0
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 22 23  2  0  0  0  0
 23 15  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 27 32  1  6  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 30 35  2  0  0  0  0
M  END
>  <Mol_ID> (912)
914

>  <Formula> (912)
C23H23N7O5

>  <MolWeight> (912)
477.47262

>  <Cat> (912)
S1497

>  <Name> (912)
Pralatrexate (NSC 754230)

>  <Synonyms> (912)
NSC 754230

>  <Target> (912)
Apoptosis related,DHFR

>  <Form> (912)
free base

>  <CAS> (912)
146464-95-1

>  <URL> (912)
http://selleckchem.com/products/Pralatrexate(Folotyn).html

$$$$
CAVERJECT (alprostadil).cdx
csChFnd80/04182514562D

 25 25  0  0  0  0  0  0  0  0999 V2000
    2.1544    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1544    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3668    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0041    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8539    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8539    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.6625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3918    5.2546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7917    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  2  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
  1 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21  2  1  0  0  0  0
 19 22  2  0  0  0  0
  1  6  1  6  0  0  0
 21 23  1  6  0  0  0
  7 24  1  6  0  0  0
 18 25  2  0  0  0  0
  2  3  1  1  0  0  0
M  END
>  <Mol_ID> (913)
915

>  <Formula> (913)
C20H34O5

>  <MolWeight> (913)
354.48096

>  <Cat> (913)
S1508

>  <Name> (913)
Alprostadil

>  <Synonyms> (913)
Prostaglandin-E1, PGE1, Edex, Muse, Liprostin

>  <Target> (913)
PGES

>  <Form> (913)
free base

>  <CAS> (913)
745-65-3

>  <URL> (913)
http://selleckchem.com/products/Alprostadil(Caverject).html

$$$$

csChFnd80/04182514562D

 25 29  0  0  0  0  0  0  0  0999 V2000
    0.7000    5.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.0158    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.9124    3.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    4.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    5.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    6.1158    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    2.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461    3.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7004    2.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461    4.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6461    1.9757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    3.3158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5455    4.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2440    2.2774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6016    5.2121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8633    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8734    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    1.9207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  4  1  0  0  0  0
  8 10  1  0  0  0  0
 10  6  1  0  0  0  0
  8 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 18 20  1  0  0  0  0
 20 19  1  0  0  0  0
 18 21  1  6  0  0  0
 19 22  1  6  0  0  0
 16 23  1  1  0  0  0
 23 24  3  0  0  0  0
 12 25  1  1  0  0  0
  3  4  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (914)
916

>  <Formula> (914)
C18H25N3O2

>  <MolWeight> (914)
315.41

>  <Cat> (914)
S1540

>  <Name> (914)
Saxagliptin (BMS-477118)

>  <Synonyms> (914)
Onglyza,BMS-477118

>  <Target> (914)
DPP

>  <Form> (914)
Free Base

>  <CAS> (914)
361442-04-8

>  <URL> (914)
http://selleckchem.com/products/Saxagliptin(Onglyza).html

$$$$
MYDRIACYL (tropicamide).cdx
csChFnd80/04182514562D

 21 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
M  END
>  <Mol_ID> (915)
917

>  <Formula> (915)
C17H20N2O2

>  <MolWeight> (915)
284.3529

>  <Cat> (915)
S1913

>  <Name> (915)
Tropicamide

>  <Synonyms> (915)
Ro 1-7683

>  <Target> (915)
AChR

>  <Form> (915)
free base

>  <CAS> (915)
1508-75-4

>  <URL> (915)
http://selleckchem.com/products/tropicamide.html

$$$$
Sulbactam.cdx
csChFnd80/04182514562D

 17 18  0  0  0  0  0  0  0  0999 V2000
    0.9865    3.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9865    1.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3865    1.7849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3865    3.1849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7180    1.3523    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5409    2.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7180    3.6175    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    4.1714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7533    3.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7533    1.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3865    0.3849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3556    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    0.3623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0180    4.8300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    4.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602    4.2451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3469    5.9551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  1  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  4  1  0  0  0  0
  1  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  3 11  1  1  0  0  0
  5 12  2  0  0  0  0
  5 13  2  0  0  0  0
  7 14  1  6  0  0  0
  7 15  1  1  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
>  <Mol_ID> (916)
918

>  <Formula> (916)
C8H11NO5S

>  <MolWeight> (916)
233.24164

>  <Cat> (916)
S1958

>  <Name> (916)
Sulbactam

>  <Synonyms> (916)
CP45899

>  <Target> (916)
Anti-infection

>  <Form> (916)
free base

>  <CAS> (916)
68373-14-8

>  <URL> (916)
http://selleckchem.com/products/sulbactam.html

$$$$
Pranoprofen.cdx
csChFnd80/04182514562D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6911    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 15 19  1  0  0  0  0
M  END
>  <Mol_ID> (917)
919

>  <Formula> (917)
C15H13NO3

>  <MolWeight> (917)
255.26862

>  <Cat> (917)
S1960

>  <Name> (917)
Pranoprofen

>  <Synonyms> (917)
Pyranoprofen,Pranopulin

>  <Target> (917)
COX,PGES

>  <Form> (917)
free base

>  <CAS> (917)
52549-17-4

>  <URL> (917)
http://selleckchem.com/products/pranoprofen.html

$$$$
Rimantadine.cdx
csChFnd80/04182514562D

 13 15  0  0  0  0  0  0  0  0999 V2000
    0.9751    2.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9751    1.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1875    0.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3999    1.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3999    2.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1875    3.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    1.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1875    4.9146    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.3957    5.6122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9793    5.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10  6  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (918)
920

>  <Formula> (918)
C12H21N

>  <MolWeight> (918)
179.30184

>  <Cat> (918)
S1964

>  <Name> (918)
Rimantadine

>  <Synonyms> (918)
N/A

>  <Target> (918)
Influenza Virus

>  <Form> (918)
free base

>  <CAS> (918)
13392-28-4

>  <URL> (918)
http://selleckchem.com/products/rimantadine-flumadine.html

$$$$
Flunarizine dihydrochloride.cdx
csChFnd80/04182514562D

 32 33  0  0  0  0  0  0  0  0999 V2000
   10.1504    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1504    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3629    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5753    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5753    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3629    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7835    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9917    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7835    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5711    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5711    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7835    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9960    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9960    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2042    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4166    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4166    7.6879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2042    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9917    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6248    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8331    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0413    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2495    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9422    8.3854    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.7835    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.2495    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4620    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6744    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6744    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4620    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1631    4.1940    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.7631    4.1940    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19  8  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
  1 24  1  0  0  0  0
 12 25  1  0  0  0  0
 23 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 23  1  0  0  0  0
M  END
>  <Mol_ID> (919)
921

>  <Formula> (919)
C26H28Cl2F2N2

>  <MolWeight> (919)
477.4167264

>  <Cat> (919)
S2030

>  <Name> (919)
Flunarizine 2HCl

>  <Synonyms> (919)
KW-3149, R14950

>  <Target> (919)
Calcium Channel

>  <Form> (919)
2HCl

>  <CAS> (919)
30484-77-6

>  <URL> (919)
http://selleckchem.com/products/flunarizine-dihydrochloride.html

$$$$
Rebamipide.cdx
csChFnd80/04182514562D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4702    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 15  1  0  0  0  0
 12 20  2  0  0  0  0
  1 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25  1  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (920)
922

>  <Formula> (920)
C19H15ClN2O4

>  <MolWeight> (920)
370.7864

>  <Cat> (920)
S2032

>  <Name> (920)
Rebamipide

>  <Synonyms> (920)
OPC-12759,Proamipide

>  <Target> (920)
CCK receptor

>  <Form> (920)
free base

>  <CAS> (920)
90098-04-7

>  <URL> (920)
http://selleckchem.com/products/rebamipide.html

$$$$
Bromhexine hydrochloride.cdx
csChFnd80/04182514562D

 19 19  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.6242    0.2576    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
  3 17  1  0  0  0  0
  1 18  1  0  0  0  0
M  END
>  <Mol_ID> (921)
923

>  <Formula> (921)
C14H21Br2ClN2

>  <MolWeight> (921)
412.59094

>  <Cat> (921)
S2060

>  <Name> (921)
Bromhexine HCl

>  <Synonyms> (921)
N/A

>  <Target> (921)
Others

>  <Form> (921)
HCl

>  <CAS> (921)
611-75-6

>  <URL> (921)
http://selleckchem.com/products/bromhexine-hydrochloride.html

$$$$
ADENOSINE (adenosine).cdx
csChFnd80/04182514562D

 30 32  0  0  0  0  0  0  0  0999 V2000
    3.6205    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205    0.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4122    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6247    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    8.3903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    9.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    9.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  6  0  0  0
  6 12  1  6  0  0  0
  5 13  1  1  0  0  0
 10 14  1  1  0  0  0
  9 15  1  1  0  0  0
 14 16  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 17  1  0  0  0  0
 24 28  2  0  0  0  0
 26 29  1  1  0  0  0
 20 30  1  1  0  0  0
 17 16  1  6  0  0  0
M  END
>  <Mol_ID> (922)
924

>  <Formula> (922)
C24H36O5

>  <MolWeight> (922)
404.53964

>  <Cat> (922)
S2061

>  <Name> (922)
Lovastatin (MK-803)

>  <Synonyms> (922)
Mevinolin,Mevacor

>  <Target> (922)
Autophagy,HMG-CoA Reductase

>  <Form> (922)
free base

>  <CAS> (922)
75330-75-5

>  <URL> (922)
http://selleckchem.com/products/lovastatin-mevacor.html

$$$$
Tiopronin.cdx
csChFnd80/04182514562D

 10  9  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  2  6  1  0  0  0  0
M  END
>  <Mol_ID> (923)
925

>  <Formula> (923)
C5H9NO3S

>  <MolWeight> (923)
163.19486

>  <Cat> (923)
S2062

>  <Name> (923)
Tiopronin

>  <Synonyms> (923)
N/A

>  <Target> (923)
ROS

>  <Form> (923)
free base

>  <CAS> (923)
1953-02-2

>  <URL> (923)
http://selleckchem.com/products/tiopronin-thiola.html

$$$$
Balofloxacin.cdx
csChFnd80/04182514562D

 28 31  0  0  0  0  0  0  0  0999 V2000
    4.8413    2.6076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.6076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    3.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.6076    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4165    1.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.3051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.4051    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.8027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    5.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    6.8003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    4.7076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9911    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3911    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  2  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  1  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
  7 19  1  0  0  0  0
  3 20  1  0  0  0  0
 20 21  1  0  0  0  0
 11 22  2  0  0  0  0
  8 23  1  0  0  0  0
 10 24  1  0  0  0  0
 24 25  2  0  0  0  0
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 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (924)
926

>  <Formula> (924)
C20H24FN3O4

>  <MolWeight> (924)
389.4206632

>  <Cat> (924)
S2064

>  <Name> (924)
Balofloxacin

>  <Synonyms> (924)
Q-35,Q-roxin

>  <Target> (924)
Topoisomerase

>  <Form> (924)
free base

>  <CAS> (924)
127294-70-6

>  <URL> (924)
http://selleckchem.com/products/balofloxacin.html

$$$$
Lafutidine.cdx
csChFnd80/04182514562D

 30 32  0  0  0  0  0  0  0  0999 V2000
   13.0940    3.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0940    2.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3064    1.6785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5189    2.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5189    3.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3064    4.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3064    5.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0940    6.5737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0940    7.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8816    8.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6691    7.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6691    6.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8816    5.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8858    1.6810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6775    2.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6775    3.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4693    4.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2611    3.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529    4.4761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8404    3.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    4.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8404    2.3810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    3.7761    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    2.2157    4.4737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 26  1  0  0  0  0
M  END
>  <Mol_ID> (925)
927

>  <Formula> (925)
C22H29N3O4S

>  <MolWeight> (925)
431.54836

>  <Cat> (925)
S2065

>  <Name> (925)
Lafutidine

>  <Synonyms> (925)
FRG-8813

>  <Target> (925)
Histamine Receptor

>  <Form> (925)
free base

>  <CAS> (925)
118288-08-7

>  <URL> (925)
http://selleckchem.com/products/lafutidine.html

$$$$
Moxonidine.cdx
csChFnd80/04182514562D

 16 17  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2001    2.1028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5695    1.8117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    3.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3327    4.0646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 12  8  1  0  0  0  0
  2 13  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
  6 16  1  0  0  0  0
M  END
>  <Mol_ID> (926)
928

>  <Formula> (926)
C9H12ClN5O

>  <MolWeight> (926)
241.67748

>  <Cat> (926)
S2066

>  <Name> (926)
Moxonidine

>  <Synonyms> (926)
BDF5895

>  <Target> (926)
Imidazoline Receptor

>  <Form> (926)
free base

>  <CAS> (926)
75438-57-2

>  <URL> (926)
http://selleckchem.com/products/moxonidine.html

$$$$
Argatroban.cdx
csChFnd80/04182514562D

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    0.0000    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.3879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    6.2951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4618    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 22 23  1  0  0  0  0
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 25 26  2  0  0  0  0
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 30 26  1  0  0  0  0
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 32 34  2  0  0  0  0
 32 35  1  0  0  0  0
  8 36  1  6  0  0  0
M  END
>  <Mol_ID> (927)
929

>  <Formula> (927)
C23H36N6O5S

>  <MolWeight> (927)
508.63414

>  <Cat> (927)
S2069

>  <Name> (927)
Argatroban (MCI-9038)

>  <Synonyms> (927)
MCI-9038

>  <Target> (927)
Thrombin

>  <Form> (927)
free base

>  <CAS> (927)
74863-84-6

>  <URL> (927)
http://selleckchem.com/products/argatroban.html

$$$$
Rosiglitazone hydrochloride.cdx
csChFnd80/04182514562D

 26 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    4.4017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4660    5.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    6.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6697    4.4494    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2452    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 23 24  2  0  0  0  0
 21 25  2  0  0  0  0
M  END
>  <Mol_ID> (928)
930

>  <Formula> (928)
C18H20ClN3O3S

>  <MolWeight> (928)
393.8877

>  <Cat> (928)
S2075

>  <Name> (928)
Rosiglitazone (BRL-49653) HCl

>  <Synonyms> (928)
BRL-49653 HCl

>  <Target> (928)
PPAR

>  <Form> (928)
HCl

>  <CAS> (928)
302543-62-0

>  <URL> (928)
http://selleckchem.com/products/rosiglitazone-hydrochloride.html

$$$$
Atorvastatin calcium.cdx
csChFnd80/04182514562D

 83 88  0  0  0  0  0  0  0  0999 V2000
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   18.7029    6.7613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7909    7.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.6598    9.9061    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.4408   11.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 59 60  1  0  0  0  0
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M  END
>  <Mol_ID> (929)
931

>  <Formula> (929)
C66H68CaF2N4O10

>  <MolWeight> (929)
1155.3417264

>  <Cat> (929)
S2077

>  <Name> (929)
Atorvastatin Calcium

>  <Synonyms> (929)
N/A

>  <Target> (929)
Apoptosis related,Autophagy,HMG-CoA Reductase

>  <Form> (929)
Calcium

>  <CAS> (929)
134523-03-8

>  <URL> (929)
http://selleckchem.com/products/atorvastatin-calcium-lipitor.html

$$$$
Famotidine.cdx
csChFnd80/04182514562D

 20 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.7354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    3.4379    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.7379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    3.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    2.7379    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7037    2.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.8379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9191    4.6545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8506    1.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2247    1.0486    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1424    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5730    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  4 10  2  0  0  0  0
  2 11  2  0  0  0  0
  2 12  2  0  0  0  0
  9 13  2  0  0  0  0
 13 14  1  0  0  0  0
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 15 16  2  0  0  0  0
 16  9  1  0  0  0  0
 15 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (930)
932

>  <Formula> (930)
C8H15N7O2S3

>  <MolWeight> (930)
337.4454

>  <Cat> (930)
S2078

>  <Name> (930)
Famotidine

>  <Synonyms> (930)
MK208

>  <Target> (930)
Histamine Receptor

>  <Form> (930)
free base

>  <CAS> (930)
76824-35-6

>  <URL> (930)
http://selleckchem.com/products/famotidine-pepcid.html

$$$$
Moexipril hydrochloride.cdx
csChFnd80/04182514562D

 37 38  0  0  0  0  0  0  0  0999 V2000
    2.4249    8.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    6.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    8.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    9.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    6.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    7.0073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    8.4122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0748    9.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7870    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7870    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5703    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3580    7.4317    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
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  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 11  1  0  0  0  0
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 13 14  1  0  0  0  0
 14  5  1  0  0  0  0
 13 15  1  1  0  0  0
 15 16  1  0  0  0  0
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 12 18  1  0  0  0  0
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 20 21  1  1  0  0  0
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 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
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 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 27  1  0  0  0  0
 24 33  2  0  0  0  0
 24 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (931)
933

>  <Formula> (931)
C27H35ClN2O7

>  <MolWeight> (931)
535.029

>  <Cat> (931)
S2079

>  <Name> (931)
Moexipril HCl

>  <Synonyms> (931)
RS-10085

>  <Target> (931)
ACE,COVID-19,RAAS

>  <Form> (931)
Hydrochloride

>  <CAS> (931)
82586-52-5

>  <URL> (931)
http://selleckchem.com/products/moexipril-hydrochloride.html

$$$$
Cleviprex.cdx
csChFnd80/04182514562D

 30 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.3073    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4 10  2  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15  9  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 11 20  1  0  0  0  0
  9  8  1  0  0  0  0
  8 21  2  0  0  0  0
 19 22  2  0  0  0  0
 15 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (932)
934

>  <Formula> (932)
C21H23Cl2NO6

>  <MolWeight> (932)
456.31642

>  <Cat> (932)
S2080

>  <Name> (932)
Clevidipine Butyrate

>  <Synonyms> (932)
Cleviprex

>  <Target> (932)
Calcium Channel

>  <Form> (932)
free base

>  <CAS> (932)
167221-71-8

>  <URL> (932)
http://selleckchem.com/products/cleviprex-clevidipine.html

$$$$
Rivastigmine tartrate.cdx
csChFnd80/04182514562D

 28 27  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    1.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4955    5.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1883    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4050    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6174    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.8299    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.0423    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.8299    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  2  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 14 18  1  6  0  0  0
 19 20  1  0  0  0  0
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 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 20 26  2  0  0  0  0
 21 27  1  1  0  0  0
 22 28  1  1  0  0  0
M  END
>  <Mol_ID> (933)
935

>  <Formula> (933)
C18H28N2O8

>  <MolWeight> (933)
400.42352

>  <Cat> (933)
S2087

>  <Name> (933)
Rivastigmine Tartrate

>  <Synonyms> (933)
ENA 713

>  <Target> (933)
AChR

>  <Form> (933)
Tartrate

>  <CAS> (933)
129101-54-8

>  <URL> (933)
http://selleckchem.com/products/rivastigmine-tartrate-exelon.html

$$$$
Dexmedetomidine hydrochloride.cdx
csChFnd80/04182514562D

 16 16  0  0  0  0  0  0  0  0999 V2000
    4.6364    4.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    3.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    2.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0613    3.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0613    4.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    5.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    2.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    1.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.5254    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.0694    4.6177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.6559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    1.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8024    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  2  0  0  0  0
  9 15  1  6  0  0  0
M  END
>  <Mol_ID> (934)
936

>  <Formula> (934)
C13H17ClN2

>  <MolWeight> (934)
236.74048

>  <Cat> (934)
S2090

>  <Name> (934)
Dexmedetomidine HCl

>  <Synonyms> (934)
(+)-Medetomidine Hydrochloride

>  <Target> (934)
Adrenergic Receptor

>  <Form> (934)
HCl

>  <CAS> (934)
145108-58-3

>  <URL> (934)
http://selleckchem.com/products/dexmedetomidine-hcl-precedex.html

$$$$
Ambrisentan.cdx
csChFnd80/04182514562D

 28 30  0  0  0  0  0  0  0  0999 V2000
    4.8413    3.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6431    5.1802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2431    5.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  6  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  9 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  9  1  0  0  0  0
  7 20  1  0  0  0  0
 20 21  1  0  0  0  0
  3 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26  3  1  0  0  0  0
 23 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (935)
937

>  <Formula> (935)
C22H22N2O4

>  <MolWeight> (935)
378.42108

>  <Cat> (935)
S2097

>  <Name> (935)
Ambrisentan

>  <Synonyms> (935)
LU-208075, BSF-208075

>  <Target> (935)
Endothelin Receptor

>  <Form> (935)
free base

>  <CAS> (935)
177036-94-1

>  <URL> (935)
http://selleckchem.com/products/ambrisentan.html

$$$$
Bexarotene.cdx
csChFnd80/04182514562D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124   10.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124   10.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    5.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    5.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  4  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
  5 22  1  0  0  0  0
 13 23  2  0  0  0  0
 15 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (936)
938

>  <Formula> (936)
C24H28O2

>  <MolWeight> (936)
348.47792

>  <Cat> (936)
S2098

>  <Name> (936)
Bexarotene (LGD1069)

>  <Synonyms> (936)
Targretin

>  <Target> (936)
Retinoid Receptor

>  <Form> (936)
free base

>  <CAS> (936)
153559-49-0

>  <URL> (936)
http://selleckchem.com/products/bexarotene.html

$$$$
Temocapril hydrochloride.cdx
csChFnd80/04182514562D

 33 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.7372    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2578    4.0396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.8299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.8299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    6.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.7372    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6227    3.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9606    4.3612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4720    5.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7720    6.8768    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3877    7.0855    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.3614    6.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4148    2.5690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9095    3.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2696    3.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6809    4.9821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2186    2.6262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5579    8.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7704    7.3295    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.8108    8.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2413    9.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8490    9.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7285    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  1  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 10  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 16  1  0  0  0  0
 17 23  2  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 20 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 28  2  0  0  0  0
M  END
>  <Mol_ID> (937)
939

>  <Formula> (937)
C23H29ClN2O5S2

>  <MolWeight> (937)
513.06976

>  <Cat> (937)
S2099

>  <Name> (937)
Temocapril HCl

>  <Synonyms> (937)
CS-622 HCl

>  <Target> (937)
ACE,RAAS

>  <Form> (937)
Hydrochloride

>  <CAS> (937)
110221-44-8

>  <URL> (937)
http://selleckchem.com/products/temocapril-hcl.html

$$$$
Gabexate mesylate.cdx
csChFnd80/04182514562D

 28 27  0  0  0  0  0  0  0  0999 V2000
   10.9161    7.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    6.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    5.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3495    6.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3495    7.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    8.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    8.2171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    7.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    8.2171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2788    5.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.5195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    5.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743    6.1122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9868    5.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1992    6.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    4.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4743    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8791    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.2840    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8791    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8791    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
  4 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  2  0  0  0  0
 24 25  2  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (938)
940

>  <Formula> (938)
C17H27N3O7S

>  <MolWeight> (938)
417.47718

>  <Cat> (938)
S2101

>  <Name> (938)
Gabexate Mesylate

>  <Synonyms> (938)
FOY

>  <Target> (938)
Serine Protease

>  <Form> (938)
Mesylate

>  <CAS> (938)
56974-61-9

>  <URL> (938)
http://selleckchem.com/products/gabexate-mesylate.html

$$$$
Rasagiline mesylate.cdx
csChFnd80/04182514562D

 18 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1875    3.8595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    4.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9832    5.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3456    6.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6291    1.7646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0291    1.7646    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.4291    1.7646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0291    3.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0291    0.3694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  3  0  0  0  0
 14 15  2  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Mol_ID> (939)
941

>  <Formula> (939)
C13H17NO3S

>  <MolWeight> (939)
267.34398

>  <Cat> (939)
S2102

>  <Name> (939)
Rasagiline Mesylate

>  <Synonyms> (939)
TVP-1012,(R)-AGN1135 mesylate,TVP1012 mesylate

>  <Target> (939)
MAO

>  <Form> (939)
Mesylate

>  <CAS> (939)
161735-79-1

>  <URL> (939)
http://selleckchem.com/products/rasagiline-mesylate.html

$$$$
Dronedarone hydrochloride.cdx
csChFnd80/04182514562D

 40 41  0  0  0  0  0  0  0  0999 V2000
    3.6289    3.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3852    1.2838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2081    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3852    3.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.8140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.1165    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5149    4.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9100    1.9082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6033    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3009    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7009    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3984    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3852    4.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1770    5.6467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5935    5.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    4.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0183    5.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0183    7.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    7.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5935    7.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2266    7.7442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4348    7.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6430    7.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8513    7.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0595    7.7442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2677    7.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0595    9.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2719    9.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4844    9.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6926    9.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4759    7.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6842    7.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8924    7.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7637    2.1394    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  9 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 32 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
>  <Mol_ID> (940)
942

>  <Formula> (940)
C31H45ClN2O5S

>  <MolWeight> (940)
593.2174

>  <Cat> (940)
S2114

>  <Name> (940)
Dronedarone HCl

>  <Synonyms> (940)
SR33589

>  <Target> (940)
Calcium Channel,Potassium Channel,Sodium Channel

>  <Form> (940)
HCl

>  <CAS> (940)
141625-93-6

>  <URL> (940)
http://selleckchem.com/products/dronedarone-hcl-multaq.html

$$$$
Conivaptan hydrochloride.cdx
csChFnd80/04182514562D

 39 43  0  0  0  0  0  0  0  0999 V2000
    4.8455    5.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.5917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.5892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.8892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.5892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.8892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.4941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.4014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2643    3.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6021    4.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1135    5.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4135    6.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0292    6.8424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0029    5.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9527    2.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9790    1.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3168    1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6283    3.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4829    5.7124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6293    7.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3503    7.6742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8375    7.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6012    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  3  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  3  1  0  0  0  0
  4 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  4  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
  8 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 23  1  0  0  0  0
 25 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 26  1  0  0  0  0
 27 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 28  1  0  0  0  0
 36 38  1  0  0  0  0
M  END
>  <Mol_ID> (941)
943

>  <Formula> (941)
C32H27ClN4O2

>  <MolWeight> (941)
535.03538

>  <Cat> (941)
S2116

>  <Name> (941)
Conivaptan HCl

>  <Synonyms> (941)
YM 087

>  <Target> (941)
Vasopressin Receptor

>  <Form> (941)
HCl

>  <CAS> (941)
168626-94-6

>  <URL> (941)
http://selleckchem.com/products/conivaptan-hcl-vaprisol.html

$$$$

csChFnd80/04182514562D

 60 59  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.7979    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    8.0103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    5.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.0979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.8979    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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   10.9119    8.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (942)
944

>  <Formula> (942)
C44H76N4O10S2

>  <MolWeight> (942)
885.22504

>  <Cat> (942)
S2118

>  <Name> (942)
Ibutilide Fumarate

>  <Synonyms> (942)
U-70226E,Corvert Fumarate

>  <Target> (942)
Sodium Channel

>  <Form> (942)
Fumarate

>  <CAS> (942)
122647-32-9

>  <URL> (942)
http://selleckchem.com/products/ibutilide-fumarate.html

$$$$
LORELCO (probucol).cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (943)
945

>  <Formula> (943)
C31H48O2S2

>  <MolWeight> (943)
516.84162

>  <Cat> (943)
S2119

>  <Name> (943)
Probucol

>  <Synonyms> (943)
DH-581

>  <Target> (943)
LDL

>  <Form> (943)
free base

>  <CAS> (943)
23288-49-5

>  <URL> (943)
http://selleckchem.com/products/probucol.html

$$$$
Levosimendan.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (944)
946

>  <Formula> (944)
C14H12N6O

>  <MolWeight> (944)
280.28468

>  <Cat> (944)
S2446

>  <Name> (944)
Levosimendan

>  <Synonyms> (944)
OR1259,OR1855,Simsndan

>  <Target> (944)
Calcium Channel

>  <Form> (944)
free base

>  <CAS> (944)
141505-33-1

>  <URL> (944)
http://selleckchem.com/products/levosimendan.html

$$$$
CAPEX (fluocinolone acetonide).cdx
csChFnd80/04182514562D

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 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 17  1  0  0  0  0
  5 22  1  1  0  0  0
 14 23  1  1  0  0  0
  9 24  1  1  0  0  0
  7 25  1  1  0  0  0
 12 26  1  1  0  0  0
 17 27  1  1  0  0  0
 16 28  1  1  0  0  0
 10 29  1  6  0  0  0
 11 30  1  6  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 27 33  1  0  0  0  0
 33 34  1  0  0  0  0
 27 35  2  0  0  0  0
  7 36  1  0  0  0  0
M  END
>  <Mol_ID> (945)
947

>  <Formula> (945)
C24H30F2O6

>  <MolWeight> (945)
452.4882064

>  <Cat> (945)
S2470

>  <Name> (945)
Fluocinolone Acetonide

>  <Synonyms> (945)
Flucort-N

>  <Target> (945)
Glucocorticoid Receptor

>  <Form> (945)
free base

>  <CAS> (945)
67-73-2

>  <URL> (945)
http://selleckchem.com/products/Fluocinolone-acetonide(Flucort-N).html

$$$$
Phenoxybenzamine hydrochloride.cdx
csChFnd80/04182514562D

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.3951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2620    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    1.3951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    3.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    5.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    5.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6764    6.9660    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
M  END
>  <Mol_ID> (946)
948

>  <Formula> (946)
C18H23Cl2NO

>  <MolWeight> (946)
340.28732

>  <Cat> (946)
S2499

>  <Name> (946)
Phenoxybenzamine HCl

>  <Synonyms> (946)
NSC 37448, NCI-c01661

>  <Target> (946)
Adrenergic Receptor

>  <Form> (946)
HCl

>  <CAS> (946)
63-92-3

>  <URL> (946)
http://selleckchem.com/products/Phenoxybenzamine-hydrochloride.html

$$$$
Propafenone.cdx
csChFnd80/04182514562D

 25 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.8951    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9531    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 10  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (947)
949

>  <Formula> (947)
C21H27NO3

>  <MolWeight> (947)
341.44398

>  <Cat> (947)
S2500

>  <Name> (947)
Propafenone HCl

>  <Synonyms> (947)
N/A

>  <Target> (947)
Sodium Channel

>  <Form> (947)
Hydrochloride

>  <CAS> (947)
34183-22-7

>  <URL> (947)
http://selleckchem.com/products/Propafenone(Rytmonorm).html

$$$$
Roxithromycin.cdx
csChFnd80/04182514562D

 58 60  0  0  0  0  0  0  0  0999 V2000
    6.0433   10.0886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0433    8.6886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2552    7.9886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552   10.7916    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6821    7.9886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8971    8.6886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8971   10.0886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6821   10.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2583    6.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    5.8916    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6821    6.5886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2583   12.1916    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6821   12.1916    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.8904   12.8891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4742    8.6867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8897    5.8900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1050    7.9904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3174    8.6904    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6269    8.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0515    5.8886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2494    9.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8897    4.4900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5299    7.9904    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   13.3174   10.0904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6773    3.7900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6773    2.3900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8897    1.6900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1022    2.3900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1022    3.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5299   12.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9505    7.9929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4691    1.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8870   11.0785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5299    6.5953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1588    8.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9505    6.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8897    0.2948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 13  1  0  0  0  0
  4 12  1  0  0  0  0
  3  9  1  0  0  0  0
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  4 24  1  1  0  0  0
  1 25  1  1  0  0  0
 10 26  1  1  0  0  0
  2 27  1  6  0  0  0
 13 28  1  6  0  0  0
  5 29  1  6  0  0  0
 11 30  1  6  0  0  0
  6 31  1  6  0  0  0
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 27 33  1  0  0  0  0
  9 34  2  0  0  0  0
  7 35  1  0  0  0  0
 36 30  1  1  0  0  0
 32 37  1  0  0  0  0
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 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 32  1  0  0  0  0
 36 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 36  1  0  0  0  0
 40 47  1  6  0  0  0
 38 48  1  6  0  0  0
 43 49  1  6  0  0  0
  7 50  1  1  0  0  0
 37 51  1  1  0  0  0
 48 52  1  0  0  0  0
 48 53  1  0  0  0  0
 45 54  1  0  0  0  0
 45 55  1  1  0  0  0
 55 56  1  0  0  0  0
 44 57  1  1  0  0  0
  1 58  1  0  0  0  0
M  END
>  <Mol_ID> (948)
950

>  <Formula> (948)
C41H76N2O15

>  <MolWeight> (948)
837.04654

>  <Cat> (948)
S2506

>  <Name> (948)
Roxithromycin

>  <Synonyms> (948)
Roxl-150, Roxo, Surlid, Rulide, Biaxsig, Roxar, Roximycin, Roxomycin, Tirabicin, Coroxin,RU-28965

>  <Target> (948)
Antibiotics,Antineoplastic and Immunosuppressive Antibiotics

>  <Form> (948)
free base

>  <CAS> (948)
80214-83-1

>  <URL> (948)
http://selleckchem.com/products/Roxithromycin(Roxl-150).html

$$$$
Tenoxicam.cdx
csChFnd80/04182514562D

 22 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2620    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    5.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5620    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9620    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    1.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    3.7451    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 10  2  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 12 18  2  0  0  0  0
 12 19  2  0  0  0  0
 13 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 14  1  0  0  0  0
M  END
>  <Mol_ID> (949)
951

>  <Formula> (949)
C13H11N3O4S2

>  <MolWeight> (949)
337.37414

>  <Cat> (949)
S2512

>  <Name> (949)
Tenoxicam

>  <Synonyms> (949)
Ro-12-0068

>  <Target> (949)
Immunology & Inflammation related

>  <Form> (949)
free base

>  <CAS> (949)
59804-37-4

>  <URL> (949)
http://selleckchem.com/products/Tenoxicam(Mobiflex).html

$$$$
Sulbactam sodium.cdx
csChFnd80/04182514562D

 18 18  0  0  0  0  0  0  0  0999 V2000
    0.9865    3.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9865    1.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3865    1.7849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3865    3.1849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7180    1.3523    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5409    2.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7180    3.6175    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    4.1714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7533    3.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7533    1.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3865    0.3849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3556    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    0.3623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0180    4.8300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    4.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602    4.2451    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.1728   10.6403    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.3469    5.9551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  1  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  4  1  0  0  0  0
  1  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  3 11  1  1  0  0  0
  5 12  2  0  0  0  0
  5 13  2  0  0  0  0
  7 14  1  6  0  0  0
  7 15  1  1  0  0  0
 15 16  1  0  0  0  0
 15 18  2  0  0  0  0
M  END
>  <Mol_ID> (950)
952

>  <Formula> (950)
C8H10NNaO5S

>  <MolWeight> (950)
255.22347

>  <Cat> (950)
S2551

>  <Name> (950)
Sulbactam sodium

>  <Synonyms> (950)
Unasyn, CP-45899-2

>  <Target> (950)
¦Â-lactamase

>  <Form> (950)
Sodium  salt

>  <CAS> (950)
69388-84-7

>  <URL> (950)
http://selleckchem.com/products/sulbactam-sodium-unasyn.html

$$$$
Xylometazoline hydrochloride.cdx
csChFnd80/04182514562D

 19 19  0  0  0  0  0  0  0  0999 V2000
    2.4207    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4083    2.1004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7777    1.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4777    3.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5410    4.0621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4929    3.0990    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  6 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 14  2  0  0  0  0
M  END
>  <Mol_ID> (951)
953

>  <Formula> (951)
C16H25ClN2

>  <MolWeight> (951)
280.8361

>  <Cat> (951)
S2576

>  <Name> (951)
Xylometazoline HCl

>  <Synonyms> (951)
N/A

>  <Target> (951)
Adrenergic Receptor

>  <Form> (951)
HCl

>  <CAS> (951)
1218-35-5

>  <URL> (951)
http://selleckchem.com/products/xylometazoline-hcl.html

$$$$
ARC029(Nilvadipine).cdx
csChFnd80/04182514562D

 28 29  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.9073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4291    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    5.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    7.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    5.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    4.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    3.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    4.9073    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.5039    3.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    5.6073    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4291    7.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    7.7098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    7.7098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    9.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    9.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    9.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 14 20  1  0  0  0  0
  6 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
  8  9  3  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (952)
954

>  <Formula> (952)
C19H19N3O6

>  <MolWeight> (952)
385.37066

>  <Cat> (952)
S2721

>  <Name> (952)
Nilvadipine

>  <Synonyms> (952)
ARC029, FR34235,FK235

>  <Target> (952)
Calcium Channel

>  <Form> (952)
free base

>  <CAS> (952)
75530-68-6

>  <URL> (952)
http://selleckchem.com/products/nilvadipine-arc029.html

$$$$
Clevudine.cdx
csChFnd80/04182514562D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1203    3.6233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    4.6637    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3571    5.8761    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9877    5.5850    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9509    6.5186    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9245    7.1506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    4.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2646    5.6465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  9  1  0  0  0  0
 10  5  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 14 15  1  6  0  0  0
 13 16  1  1  0  0  0
 12 17  1  6  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (953)
955

>  <Formula> (953)
C10H13FN2O5

>  <MolWeight> (953)
260.2190232

>  <Cat> (953)
S3001

>  <Name> (953)
Clevudine

>  <Synonyms> (953)
Levovir,L-FMAU

>  <Target> (953)
DNA/RNA Synthesis

>  <Form> (953)
free base

>  <CAS> (953)
163252-36-6

>  <URL> (953)
http://selleckchem.com/products/clevudine-levovir.html

$$$$
Zaltoprofen.cdx
csChFnd80/04182514562D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5194    0.8452    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8843    1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4918    2.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8843    3.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5194    3.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6730    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0691    0.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6765    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8879    2.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2090    5.3511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0677    1.4702    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.8537    0.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6731    2.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8872    3.8799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0643    2.8315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
 11 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (954)
956

>  <Formula> (954)
C17H14O3S

>  <MolWeight> (954)
298.35626

>  <Cat> (954)
S3008

>  <Name> (954)
Zaltoprofen

>  <Synonyms> (954)
CN100,Soleton

>  <Target> (954)
COX

>  <Form> (954)
free base

>  <CAS> (954)
74711-43-6

>  <URL> (954)
http://selleckchem.com/products/zaltoprofen.html

$$$$
Pazopanib.cdx
csChFnd80/04182514562D

 31 34  0  0  0  0  0  0  0  0999 V2000
   14.4663    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6787    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6787    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4663    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2539    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2539    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4663    5.6000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.0663    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8663    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.8912    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0414    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6166    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4041    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9792    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
  2 11  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 21 29  2  0  0  0  0
 24 29  1  0  0  0  0
 23 30  1  0  0  0  0
 22 31  1  0  0  0  0
 19 27  1  0  0  0  0
 15 19  1  0  0  0  0
 12 13  1  0  0  0  0
  5 12  1  0  0  0  0
M  END
>  <Mol_ID> (955)
957

>  <Formula> (955)
C21H23N7O2S

>  <MolWeight> (955)
437.51802

>  <Cat> (955)
S3012

>  <Name> (955)
Pazopanib

>  <Synonyms> (955)
GW786034

>  <Target> (955)
Autophagy,Cathepsin B,c-Kit,CSF-1R,Cysteine Protease,FGFR,PDGFR,VEGFR

>  <Form> (955)
Free Base

>  <CAS> (955)
444731-52-6

>  <URL> (955)
http://selleckchem.com/products/pazopanib.html

$$$$
amoxicillin.cdx
csChFnd80/04182514562D

 26 28  0  0  0  0  0  0  0  0999 V2000
    8.6744    4.1963    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.0744    2.7963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0744    4.1963    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4058    2.3636    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2287    3.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4058    4.6289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.4412    4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4412    2.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8370    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9034    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2016    0.7467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6879    5.1828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0744    5.5963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6844    1.8063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2879    5.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5903    3.9746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5903    6.3910    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1951    6.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2879    7.5992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    7.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    7.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    6.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    5.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    5.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  1  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  4  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  5 10  1  6  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  1 13  1  1  0  0  0
  4 14  1  6  0  0  0
  2 15  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  1  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
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 24 25  2  0  0  0  0
 25 19  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (956)
958

>  <Formula> (956)
C16H19N3O5S

>  <MolWeight> (956)
365.40416

>  <Cat> (956)
S3015

>  <Name> (956)
Amoxicillin

>  <Synonyms> (956)
Amoxycillin

>  <Target> (956)
Antibiotics,Bacterial

>  <Form> (956)
Free Base

>  <CAS> (956)
26787-78-0

>  <URL> (956)
http://selleckchem.com/products/amoxicillin-amoxycillin.html

$$$$
aspirin.cdx
csChFnd80/04182514562D

 13 13  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.9097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.9097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (957)
959

>  <Formula> (957)
C9H8O4

>  <MolWeight> (957)
180.15742

>  <Cat> (957)
S3017

>  <Name> (957)
Aspirin (NSC 27223)

>  <Synonyms> (957)
Acetylsalicylic acid, ASA

>  <Target> (957)
Autophagy,COX,Mitophagy

>  <Form> (957)
free base

>  <CAS> (957)
50-78-2

>  <URL> (957)
http://selleckchem.com/products/aspirin-acetylsalicylic-acid.html

$$$$
AGENERASE (amprenavir).cdx
csChFnd80/04182514562D

 35 37  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1903    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    5.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    2.9778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.8903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6784    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8867    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  8 11  2  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 17 23  1  1  0  0  0
 18 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 31  1  0  0  0  0
 31 21  1  1  0  0  0
M  END
>  <Mol_ID> (958)
960

>  <Formula> (958)
C25H35N3O6S

>  <MolWeight> (958)
505.6269

>  <Cat> (958)
S1639

>  <Name> (958)
Amprenavir (VX-478)

>  <Synonyms> (958)
141W94, VX-478, KVX-478

>  <Target> (958)
HIV Protease

>  <Form> (958)
free base

>  <CAS> (958)
161814-49-9

>  <URL> (958)
http://selleckchem.com/products/Amprenavir-(Agenerase).html

$$$$
PREZISTA (darunavir ethanolate).cdx
csChFnd80/04182514562D

 46 48  0  0  0  0  0  0  0  0999 V2000
    2.1544    6.0278    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0000    5.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5254    2.5028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1727    4.1927    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.3852    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3852    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5976    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8100    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8100    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5976    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0183    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1627    5.1827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1828    5.1827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1804    3.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3928    4.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6052    3.9423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  2  1  0  0  0  0
  1  9  1  1  0  0  0
  2 10  1  1  0  0  0
  3 11  1  1  0  0  0
  3 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  6  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 19 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 19 32  1  6  0  0  0
 19 33  1  1  0  0  0
 27 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 35  1  0  0  0  0
 38 41  1  0  0  0  0
 34 42  2  0  0  0  0
 34 43  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END
>  <Mol_ID> (959)
961

>  <Formula> (959)
C29H43N3O8S

>  <MolWeight> (959)
593.73202

>  <Cat> (959)
S1620

>  <Name> (959)
Darunavir Ethanolate

>  <Synonyms> (959)
TMC-114, UIC 94017

>  <Target> (959)
COVID-19,HIV Protease

>  <Form> (959)
Ethanolate

>  <CAS> (959)
635728-49-3

>  <URL> (959)
http://selleckchem.com/products/Darunavir-Ethanolate(Prezista).html

$$$$
Proparacaine hydrochloride.cdx
csChFnd80/04182514562D

 22 21  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    4.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.3146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.5098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.6146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    3.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    5.7146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3452    5.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    6.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2707    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (960)
962

>  <Formula> (960)
C16H27ClN2O3

>  <MolWeight> (960)
330.85018

>  <Cat> (960)
S1828

>  <Name> (960)
Proparacaine HCl

>  <Synonyms> (960)
Proxymetacaine Hydrochloride

>  <Target> (960)
Sodium Channel

>  <Form> (960)
Hydrochloride

>  <CAS> (960)
5875-06-9

>  <URL> (960)
http://selleckchem.com/products/proparacaine-hcl.html

$$$$
S.A.S.-500 (sulfasalazine).cdx
csChFnd80/04182514562D

 28 30  0  0  0  0  0  0  0  0999 V2000
    2.4249    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9879    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    8.2003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    8.2003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  4  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
  1 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28  1  1  0  0  0  0
M  END
>  <Mol_ID> (961)
963

>  <Formula> (961)
C18H14N4O5S

>  <MolWeight> (961)
398.39256

>  <Cat> (961)
S1576

>  <Name> (961)
Sulfasalazine (NSC 667219)

>  <Synonyms> (961)
Azulfidine, Salazopyrin, Sulphasalazine, NSC 667219

>  <Target> (961)
Apoptosis related,Autophagy,COX,Ferroptosis,Immunology & Inflammation related,NF-¦ÊB,TGF-beta/Smad

>  <Form> (961)
free base

>  <CAS> (961)
599-79-1

>  <URL> (961)
http://selleckchem.com/products/Sulfasalazine(Azulfidine).html

$$$$
LY 2484595.cdx
csChFnd80/04182514562D

 48 52  0  0  0  0  0  0  0  0999 V2000
    2.4207    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0538    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5124    4.3803    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2331    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2620    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1294    2.6771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4668    6.5501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7546    7.7554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0430    9.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1795    7.7554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   14.3919    5.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6044    6.3554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.6044    7.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3919    8.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8272    7.3931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8126    5.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8168    7.0554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0208    6.3554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 38 37  1  6  0  0  0
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 45 48  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (962)
964

>  <Formula> (962)
C31H36F6N6O2

>  <MolWeight> (962)
638.6469592

>  <Cat> (962)
S2925

>  <Name> (962)
Evacetrapib (LY2484595)

>  <Synonyms> (962)
N/A

>  <Target> (962)
CETP

>  <Form> (962)
free base

>  <CAS> (962)
1186486-62-3

>  <URL> (962)
http://selleckchem.com/products/evacetrapib-ly2484595.html

$$$$
CGS-21680 hydrochloride.cdx
csChFnd80/04182514562D

 37 39  0  0  0  0  0  0  0  0999 V2000
    7.6095   10.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6095    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8219    8.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0344    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0344   10.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8219   11.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2780   10.9253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4551    9.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2780    8.6601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8219   12.5879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2780    7.2601    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0656    7.9601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0252    7.0233    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5946    5.7443    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9869    5.8907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6605    7.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7270    6.2766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2294    8.6402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    6.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2426    8.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2426    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4550    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4550    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2426    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2426    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4550    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6675    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6675    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4550    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2426    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0302    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0302    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8219    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8970    4.5361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9205    4.8539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2442    1.2031    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  6 10  1  0  0  0  0
 11  9  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 13 16  1  1  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
  4 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 14 35  1  6  0  0  0
 15 36  1  6  0  0  0
M  END
>  <Mol_ID> (963)
965

>  <Formula> (963)
C23H30ClN7O6

>  <MolWeight> (963)
535.9806

>  <Cat> (963)
S2153

>  <Name> (963)
CGS 21680 HCl

>  <Synonyms> (963)
N/A

>  <Target> (963)
Adenosine Receptor

>  <Form> (963)
Hydrochloride

>  <CAS> (963)
124431-80-7

>  <URL> (963)
http://selleckchem.com/products/CGS-21680-hydrochloride.html

$$$$

csChFnd80/04182514562D

 31 33  0  0  0  0  0  0  0  0999 V2000
    5.1497    8.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1597    7.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5221    5.8987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8744    5.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8643    6.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5020    7.8786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4885    8.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8408    8.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8307    9.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4684   10.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1161   11.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1261   10.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2019    7.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3208    6.0672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0833    4.8931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4356    5.2554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5089    6.6535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5356    4.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8967    3.5646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0156    2.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7781    1.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1304    1.6648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2037    3.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2781    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6224    2.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8625    1.3796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3737    3.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6168    3.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7869    3.9492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0299    3.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2318    0.0000 K   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 13  2  0  0  0  0
  3 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 19  1  0  0  0  0
 21 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (964)
966

>  <Formula> (964)
C22H23ClKN6O

>  <MolWeight> (964)
462.00892

>  <Cat> (964)
S1359

>  <Name> (964)
Losartan Potassium (DuP 753)

>  <Synonyms> (964)
MK 954,DuP 753

>  <Target> (964)
Angiotensin Receptor

>  <Form> (964)
Potassium salt

>  <CAS> (964)
124750-99-8

>  <URL> (964)
http://selleckchem.com/products/losartan-potassium.html

$$$$
ZAGAM (sparfloxacin).cdx
csChFnd80/04182514562D

 28 31  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2903    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    7.6879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7786    0.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1786    0.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    7.6854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  6  0  0  0
  1  8  1  6  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  1  0  0  0  0
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 12  1  0  0  0  0
 21 22  2  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 23  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
M  END
>  <Mol_ID> (965)
967

>  <Formula> (965)
C19H22F2N4O3

>  <MolWeight> (965)
392.3997864

>  <Cat> (965)
S1884

>  <Name> (965)
Sparfloxacin

>  <Synonyms> (965)
AT-4140, CI-978, PD 131501,Zagam

>  <Target> (965)
Antibiotics,Bacterial

>  <Form> (965)
free base

>  <CAS> (965)
110871-86-8

>  <URL> (965)
http://selleckchem.com/products/sparfloxacin.html

$$$$
Ozagrel hydrochloride.cdx
csChFnd80/04182514562D

 18 18  0  0  0  0  0  0  0  0999 V2000
    4.6322    4.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    2.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    2.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    2.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    4.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    4.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    4.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4735    4.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    4.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8900    4.2583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    6.3510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    2.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.8583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    4.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.5417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6524    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
M  END
>  <Mol_ID> (966)
968

>  <Formula> (966)
C13H13ClN2O2

>  <MolWeight> (966)
264.70752

>  <Cat> (966)
S2067

>  <Name> (966)
Ozagrel HCl

>  <Synonyms> (966)
OKY-046 HCl

>  <Target> (966)
P450 (e.g. CYP17),Prostaglandin Receptor

>  <Form> (966)
HCl

>  <CAS> (966)
78712-43-3

>  <URL> (966)
http://selleckchem.com/products/ozagrel-hydrochloride.html

$$$$
Arecoline hydrobromide.cdx
csChFnd80/04182514562D

 12 11  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1290    0.9625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (967)
969

>  <Formula> (967)
C8H14BrNO2

>  <MolWeight> (967)
236.10626

>  <Cat> (967)
S2614

>  <Name> (967)
Arecoline HBr

>  <Synonyms> (967)
NSC-31750

>  <Target> (967)
AChR

>  <Form> (967)
HBr

>  <CAS> (967)
300-08-3

>  <URL> (967)
https://www.selleckchem.com/products/arecoline-hbr.html

$$$$
OSI-906.cdx
csChFnd80/04182514562D

 32 37  0  0  0  0  0  0  0  0999 V2000
    5.3092    8.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (968)
970

>  <Formula> (968)
C26H23N5O

>  <MolWeight> (968)
421.49372

>  <Cat> (968)
S1091

>  <Name> (968)
Linsitinib (OSI-906)

>  <Synonyms> (968)
N/A

>  <Target> (968)
IGF-1R

>  <Form> (968)
free base

>  <CAS> (968)
867160-71-2

>  <URL> (968)
http://selleckchem.com/products/OSI-906.html

$$$$
aicar.cdx
csChFnd80/04182514562D

 18 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (969)
971

>  <Formula> (969)
C9H14N4O5

>  <MolWeight> (969)
258.23126

>  <Cat> (969)
S1802

>  <Name> (969)
AICAR (Acadesine)

>  <Synonyms> (969)
NSC105823, AICA Riboside

>  <Target> (969)
AMPK,Mitophagy

>  <Form> (969)
free base

>  <CAS> (969)
2627-69-2

>  <URL> (969)
http://selleckchem.com/products/Acadesine.html

$$$$
Cobicistat (GS-9350).cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (970)
972

>  <Formula> (970)
C40H53N7O5S2

>  <MolWeight> (970)
776.02272

>  <Cat> (970)
S2900

>  <Name> (970)
Cobicistat (GS-9350)

>  <Synonyms> (970)
N/A

>  <Target> (970)
P450 (e.g. CYP17)

>  <Form> (970)
free base

>  <CAS> (970)
1004316-88-4

>  <URL> (970)
http://selleckchem.com/products/cobicistat-gs-9350.html

$$$$
Pergolide mesylate salt.cdx
csChFnd80/04182514562D

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 15 18  1  1  0  0  0
 15 16  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
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 20 22  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  2  0  0  0  0
M  END
>  <Mol_ID> (971)
973

>  <Formula> (971)
C20H30N2O3S2

>  <MolWeight> (971)
410.5938

>  <Cat> (971)
S4000

>  <Name> (971)
Pergolide Mesylate

>  <Synonyms> (971)
LY127809

>  <Target> (971)
Dopamine Receptor

>  <Form> (971)
Mesylate

>  <CAS> (971)
66104-23-2

>  <URL> (971)
http://selleckchem.com/products/Pergolide-mesylate.html

$$$$
Cabozantinib£¨XL-184) malate.cdx
csChFnd80/04182514562D

 46 49  0  0  0  0  0  0  0  0999 V2000
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    4.8413    6.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0538    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4786    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.6428    7.5633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
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 10  2  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 21 16  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
 32 35  1  0  0  0  0
 24 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 24  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
 38 43  2  0  0  0  0
 38 44  1  0  0  0  0
 42 45  2  0  0  0  0
 42 46  1  0  0  0  0
M  END
>  <Mol_ID> (972)
974

>  <Formula> (972)
C32H30FN3O10

>  <MolWeight> (972)
635.5931032

>  <Cat> (972)
S4001

>  <Name> (972)
Cabozantinib malate

>  <Synonyms> (972)
XL184

>  <Target> (972)
Apoptosis related,Axl,c-Kit,c-Met,c-RET,FLT3,VEGFR

>  <Form> (972)
Malate

>  <CAS> (972)
1140909-48-3

>  <URL> (972)
http://selleckchem.com/products/cabozantinib-malate.html

$$$$
PF-04171426.cdx
csChFnd80/04182514562D

 23 24  0  0  0  0  0  0  0  0999 V2000
    5.9975    1.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7865    2.1336    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1636    2.1848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3563    0.0767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5690    1.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2594    1.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7860    4.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3452    2.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  7  8  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (973)
975

>  <Formula> (973)
C15H24N4O4

>  <MolWeight> (973)
324.37546

>  <Cat> (973)
S2224

>  <Name> (973)
UK 383367

>  <Synonyms> (973)
N/A

>  <Target> (973)
Procollagen C Proteinase

>  <Form> (973)
free base

>  <CAS> (973)
348622-88-8

>  <URL> (973)
http://selleckchem.com/products/UK-383367.html

$$$$
PF-05208749.cdx
csChFnd80/04182514562D

 36 39  0  0  0  0  0  0  0  0999 V2000
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   12.3606    8.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
  5  9  1  0  0  0  0
 14 19  1  0  0  0  0
 16 20  2  0  0  0  0
 22 25  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (974)
976

>  <Formula> (974)
C30H35ClN2O3

>  <MolWeight> (974)
507.0635

>  <Cat> (974)
S2128

>  <Name> (974)
Bazedoxifene (WAY-140424) HCl

>  <Synonyms> (974)
TSE-424

>  <Target> (974)
Estrogen/progestogen Receptor

>  <Form> (974)
Hydrochloride

>  <CAS> (974)
198480-56-7

>  <URL> (974)
http://selleckchem.com/products/bazedoxifene-hcl.html

$$$$
Ampiroxicam.cdx
csChFnd80/04182514562D

 31 33  0  0  0  0  0  0  0  0999 V2000
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 27 30  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
>  <Mol_ID> (975)
977

>  <Formula> (975)
C20H21N3O7S

>  <MolWeight> (975)
447.46164

>  <Cat> (975)
S4011

>  <Name> (975)
Ampiroxicam

>  <Synonyms> (975)
CP 65703

>  <Target> (975)
COX

>  <Form> (975)
free base

>  <CAS> (975)
99464-64-9

>  <URL> (975)
http://selleckchem.com/products/ampiroxicam.html

$$$$
Lithocholic acid.cdx
csChFnd80/04182514562D

 31 34  0  0  0  0  0  0  0  0999 V2000
    7.2613    3.4686    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0464    2.7869    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 10 15  1  0  0  0  0
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 12 14  1  0  0  0  0
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M  END
>  <Mol_ID> (976)
978

>  <Formula> (976)
C24H40O3

>  <MolWeight> (976)
376.5726

>  <Cat> (976)
S4003

>  <Name> (976)
Lithocholic acid

>  <Synonyms> (976)
N/A

>  <Target> (976)
FXR

>  <Form> (976)
free base

>  <CAS> (976)
434-13-9

>  <URL> (976)
http://selleckchem.com/products/lithocholic-acid.html

$$$$
Mirabegron.cdx
csChFnd80/04182514562D

 28 30  0  0  0  0  0  0  0  0999 V2000
   18.4898    2.3834    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
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 10 11  1  0  0  0  0
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M  END
>  <Mol_ID> (977)
979

>  <Formula> (977)
C21H24N4O2S

>  <MolWeight> (977)
396.50586

>  <Cat> (977)
S4009

>  <Name> (977)
Mirabegron

>  <Synonyms> (977)
YM 178

>  <Target> (977)
Adrenergic Receptor

>  <Form> (977)
free base

>  <CAS> (977)
223673-61-8

>  <URL> (977)
http://selleckchem.com/products/mirabegron-ym178.html

$$$$
Hyoscyamine (L).cdx
csChFnd80/04182514562D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.8095    2.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
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 18 20  1  0  0  0  0
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  1  4  1  6  0  0  0
M  END
>  <Mol_ID> (978)
980

>  <Formula> (978)
C17H23NO3

>  <MolWeight> (978)
289.36942

>  <Cat> (978)
S4014

>  <Name> (978)
Hyoscyamine

>  <Synonyms> (978)
Daturine

>  <Target> (978)
AChR

>  <Form> (978)
free base

>  <CAS> (978)
101-31-5

>  <URL> (978)
http://selleckchem.com/products/hyoscyamine-daturine.html

$$$$
Avanafil.cdx
csChFnd80/04182514562D

 34 37  0  0  0  0  0  0  0  0999 V2000
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 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 31  1  0  0  0  0
 30 31  2  0  0  0  0
 30 34  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (979)
981

>  <Formula> (979)
C23H26ClN7O3

>  <MolWeight> (979)
483.95064

>  <Cat> (979)
S4019

>  <Name> (979)
Avanafil

>  <Synonyms> (979)
N/A

>  <Target> (979)
PDE

>  <Form> (979)
free base

>  <CAS> (979)
330784-47-9

>  <URL> (979)
http://selleckchem.com/products/avanafil.html

$$$$
BENEMID (probenecid).cdx
csChFnd80/04182514562D

 19 19  0  0  0  0  0  0  0  0999 V2000
    6.0411    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    5.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    3.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    1.9100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1329    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5329    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    3.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    4.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    5.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (980)
982

>  <Formula> (980)
C13H19NO4S

>  <MolWeight> (980)
285.35926

>  <Cat> (980)
S4022

>  <Name> (980)
Probenecid

>  <Synonyms> (980)
Benemid

>  <Target> (980)
Taste Receptor,TRP Channel

>  <Form> (980)
free base

>  <CAS> (980)
57-66-9

>  <URL> (980)
http://selleckchem.com/products/probenecid-benemid.html

$$$$
procaine hydrochloride.cdx
csChFnd80/04182514562D

 18 17  0  0  0  0  0  0  0  0999 V2000
    3.6372    2.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    1.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.5838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.6837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.4837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    3.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    3.2838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    2.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    4.6837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    3.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    5.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5179    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (981)
983

>  <Formula> (981)
C13H21ClN2O2

>  <MolWeight> (981)
272.77104

>  <Cat> (981)
S4023

>  <Name> (981)
Procaine HCl

>  <Synonyms> (981)
Novocaine HCl

>  <Target> (981)
AChR,NMDAR,Sodium Channel

>  <Form> (981)
HCl

>  <CAS> (981)
51-05-8

>  <URL> (981)
http://selleckchem.com/products/procaine-novocaine-hcl.html

$$$$
Sodium picosulfate.cdx
csChFnd80/04182514562D

 31 31  0  0  0  0  0  0  0  0999 V2000
    8.2605    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0481    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4729    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2605    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8356    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0481    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6854    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4729    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4729    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0481    5.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6232    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8356    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8978    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6854    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4729    6.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0481    6.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6232    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8978    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2605    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4108    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1103    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1983    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.3227    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8983    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4983    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9859    1.9124    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.0227    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6227    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5351    1.9124    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.5122    3.4127    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4127    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 27  2  0  0  0  0
 23 28  2  0  0  0  0
 23 29  1  0  0  0  0
M  END
>  <Mol_ID> (982)
984

>  <Formula> (982)
C18H13NNa2O8S2

>  <MolWeight> (982)
481.40726

>  <Cat> (982)
S4020

>  <Name> (982)
Sodium Picosulfate

>  <Synonyms> (982)
N/A

>  <Target> (982)
Others

>  <Form> (982)
Sodium Salt

>  <CAS> (982)
10040-45-6

>  <URL> (982)
http://selleckchem.com/products/sodium-picosulfate.html

$$$$
Tolcapone.cdx
csChFnd80/04182514562D

 20 21  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 14 19  2  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (983)
985

>  <Formula> (983)
C14H11NO5

>  <MolWeight> (983)
273.24084

>  <Cat> (983)
S4021

>  <Name> (983)
Tolcapone

>  <Synonyms> (983)
Ro 40-7592

>  <Target> (983)
COMT,Histone Methyltransferase,Transferase

>  <Form> (983)
free base

>  <CAS> (983)
134308-13-7

>  <URL> (983)
http://selleckchem.com/products/tolcapone.html

$$$$
methazolamide.cdx
csChFnd80/04182514562D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.9448    1.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8042    0.9534    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5055    3.1395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2764    1.3414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6545    1.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0880    3.1395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3229    4.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664    2.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3272    1.3272    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6187    1.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9040    3.6837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7727    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8818    2.6545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5  6  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  2  0  0  0  0
M  END
>  <Mol_ID> (984)
986

>  <Formula> (984)
C5H8N4O3S2

>  <MolWeight> (984)
236.27202

>  <Cat> (984)
S4039

>  <Name> (984)
Methazolamide

>  <Synonyms> (984)
CL 8490

>  <Target> (984)
Carbonic Anhydrase

>  <Form> (984)
free base

>  <CAS> (984)
554-57-4

>  <URL> (984)
http://selleckchem.com/products/methazolamide.html

$$$$
SN-38.cdx
csChFnd80/04182514562D

 29 33  0  0  0  0  0  0  0  0999 V2000
    6.0313    4.5815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3587    4.1635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0313    5.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8320    3.8835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1892    5.2943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9238    2.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8320    6.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3930    6.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6228    4.5815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5854    5.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3198    2.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6228    5.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8320    8.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    3.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1458    3.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4161    6.2675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8802    1.4404    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4234    6.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5098    8.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2093    4.5815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5467    3.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2763    1.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2093    5.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1070    2.4186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8416    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5279    1.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5178    0.0882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5414    2.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 12  2  0  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  1  0  0  0  0
 11 15  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  2  0  0  0  0
 15 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
 22 24  1  0  0  0  0
 23 26  1  0  0  0  0
 17 27  1  6  0  0  0
 17 28  1  1  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (985)
987

>  <Formula> (985)
C22H20N2O5

>  <MolWeight> (985)
392.4046

>  <Cat> (985)
S4908

>  <Name> (985)
SN-38

>  <Synonyms> (985)
NK012

>  <Target> (985)
ADC Cytotoxin,Autophagy,Topoisomerase

>  <Form> (985)
free base

>  <CAS> (985)
86639-52-3

>  <URL> (985)
http://selleckchem.com/products/sn-38.html

$$$$
Nabumetone.cdx
csChFnd80/04182514562D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  1 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (986)
988

>  <Formula> (986)
C15H16O2

>  <MolWeight> (986)
228.28634

>  <Cat> (986)
S4051

>  <Name> (986)
Nabumetone

>  <Synonyms> (986)
BRL-14777

>  <Target> (986)
COX

>  <Form> (986)
free base

>  <CAS> (986)
42924-53-8

>  <URL> (986)
http://selleckchem.com/products/nabumetone.html

$$$$
sertraline hydrochloride.cdx
csChFnd80/04182514562D

 21 22  0  0  0  0  0  0  0  0999 V2000
    2.4331    7.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.6048    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8579    7.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6496    8.4048    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6579    9.8047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6249    4.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2248    8.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0083    7.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    5.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4083    3.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001    2.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6084    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8249    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8332    3.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0332    1.3906    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6084    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4496   10.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9463    5.0489    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  1  0  0  0
  3  8  1  1  0  0  0
  1  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  2  1  0  0  0  0
  8 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  8  1  0  0  0  0
 16 18  1  0  0  0  0
 15 19  1  0  0  0  0
  7 20  1  0  0  0  0
M  END
>  <Mol_ID> (987)
989

>  <Formula> (987)
C17H18Cl3N

>  <MolWeight> (987)
342.69052

>  <Cat> (987)
S4053

>  <Name> (987)
Sertraline HCl

>  <Synonyms> (987)
CP-51974-1 HCl

>  <Target> (987)
5-HT Receptor,Serotonin Transporter

>  <Form> (987)
HCl

>  <CAS> (987)
79559-97-0

>  <URL> (987)
http://selleckchem.com/products/sertraline-hcl.html

$$$$
retapamulin.cdx
csChFnd80/04182514562D

 39 43  0  0  0  0  0  0  0  0999 V2000
    1.2536    6.6719    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    6.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4863    7.3620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7161    8.0298    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0178    9.4235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0448    7.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5997    6.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9943    5.3742    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6649    5.4016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6185    9.1003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6064   10.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3669    5.6243    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2697    4.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6423    4.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5451    3.7472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1119    6.1245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3561    5.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7397    4.1470    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1927    2.8223    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4497    2.2060    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7744    2.6590    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3908    3.9160    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9378    5.2407    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6808    5.8570    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8680    2.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1580    1.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7843    1.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6220    0.8916    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4597    0.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5548    1.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6341    0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3771    1.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4599    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7208    3.5767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7876    4.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6015    6.9117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2278    7.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1485    8.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1024    6.0148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
  1  9  1  1  0  0  0
  4 10  1  6  0  0  0
  5 11  1  0  0  0  0
  8 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 17  1  0  0  0  0
 18 15  1  6  0  0  0
 19 25  1  6  0  0  0
 21 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 19 28  1  0  0  0  0
 28 29  1  1  0  0  0
 21 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 20 32  1  0  0  0  0
 32 33  2  0  0  0  0
 20 34  1  6  0  0  0
 22 35  1  6  0  0  0
 24 36  1  6  0  0  0
 24 37  1  1  0  0  0
 37 38  2  0  0  0  0
 23 39  1  1  0  0  0
M  END
>  <Mol_ID> (988)
990

>  <Formula> (988)
C30H47NO4S

>  <MolWeight> (988)
517.76348

>  <Cat> (988)
S4056

>  <Name> (988)
Retapamulin

>  <Synonyms> (988)
SB-275833

>  <Target> (988)
Antibiotics

>  <Form> (988)
free base

>  <CAS> (988)
224452-66-8

>  <URL> (988)
http://selleckchem.com/products/retapamulin.html

$$$$
ropivacaine hydrochloride.cdx
csChFnd80/04182514562D

 21 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.8911    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4272    6.2914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    6.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    8.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8439    9.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8411    4.8909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8412    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0537    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2663    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2663    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0537    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0537    4.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1561    7.1375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  6  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 18 19  1  0  0  0  0
 14 20  1  0  0  0  0
M  END
>  <Mol_ID> (989)
991

>  <Formula> (989)
C17H27ClN2O

>  <MolWeight> (989)
310.86208

>  <Cat> (989)
S4058

>  <Name> (989)
Ropivacaine HCl

>  <Synonyms> (989)
LEA-103 HCl

>  <Target> (989)
Sodium Channel

>  <Form> (989)
HCl

>  <CAS> (989)
98717-15-8

>  <URL> (989)
http://selleckchem.com/products/ropivacaine-hcl.html

$$$$
Nafcillin sodium monohydrate.cdx
csChFnd80/04182514562D

 32 34  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    3.0368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3207    4.3157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284    4.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9916    5.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2216    2.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2620    3.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    5.5947    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8901    6.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2901    5.5947    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2901    6.9947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6216    5.1621    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4445    6.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6216    7.4273    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6570    6.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3813    5.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0542    8.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0711    4.2119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9002    7.9847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1175    9.7992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4237    9.0499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8563   10.3814    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    9.6082    1.5545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  5 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13  6  1  0  0  0  0
 13 14  2  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 12  1  6  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 18  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 20  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  1  0  0  0
 19 27  1  1  0  0  0
 18 28  2  0  0  0  0
 26 29  2  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (990)
992

>  <Formula> (990)
C21H23N2NaO6S

>  <MolWeight> (990)
454.47189

>  <Cat> (990)
S4042

>  <Name> (990)
Nafcillin Sodium

>  <Synonyms> (990)
CL 8491

>  <Target> (990)
¦Â-lactamase

>  <Form> (990)
sodium Salt

>  <CAS> (990)
7177-50-6

>  <URL> (990)
http://selleckchem.com/products/nafcillin-sodium.html

$$$$
norethindrone.cdx
csChFnd80/04182514562D

 26 29  0  0  0  0  0  0  0  0999 V2000
    7.2768    2.8008    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2768    4.1994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0626    2.0998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6110    2.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6110    4.6321    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0626    4.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2799    5.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8526    2.8008    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0626    0.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4326    3.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4186    6.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8212    5.3333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8526    4.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6383    2.0998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8526    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2290    7.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6383    0.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2141    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2141    0.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2799    1.2467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0117    3.2037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487    1.7156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6383    3.0814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 23  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 24  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  6  0  0  0
  5 12  1  1  0  0  0
  5 10  1  0  0  0  0
  6 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 13  1  0  0  0  0
  8 25  1  6  0  0  0
  9 15  1  0  0  0  0
 11 16  3  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 26  1  1  0  0  0
 15 17  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
>  <Mol_ID> (991)
993

>  <Formula> (991)
C20H26O2

>  <MolWeight> (991)
298.41924

>  <Cat> (991)
S4040

>  <Name> (991)
Norethindrone

>  <Synonyms> (991)
Norethisterone

>  <Target> (991)
Others,0

>  <Form> (991)
free base

>  <CAS> (991)
68-22-4

>  <URL> (991)
http://selleckchem.com/products/norethindrone-norethisterone.html

$$$$
olsalazine sodium.cdx
csChFnd80/04182514562D

 24 23  0  0  0  0  0  0  0  0999 V2000
    2.0951    2.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    2.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    3.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    4.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    4.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    3.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5903    3.6916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2879    2.4834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6879    2.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3879    1.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7879    1.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4879    2.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7879    3.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3879    3.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    1.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    1.2709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    0.0627    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.4854    4.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8806    4.9040    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.7879    6.1123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8830    2.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4076    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   13.1056    4.9583    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  6 15  1  0  0  0  0
  1 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 12 22  1  0  0  0  0
M  END
>  <Mol_ID> (992)
994

>  <Formula> (992)
C14H8N2Na2O6

>  <MolWeight> (992)
346.20266

>  <Cat> (992)
S4041

>  <Name> (992)
Olsalazine Sodium

>  <Synonyms> (992)
N/A

>  <Target> (992)
Anti-infection

>  <Form> (992)
Disodium Salt

>  <CAS> (992)
6054-98-4

>  <URL> (992)
http://selleckchem.com/products/olsalazine-sodium.html

$$$$
Doxapram HCl.cdx
csChFnd80/04182514562D

 30 31  0  0  0  0  0  0  0  0999 V2000
    8.2658    4.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3289    5.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658    2.8126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0500    4.4960    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1963    3.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    5.1935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6533    4.1708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6313    6.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4577    5.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8417    5.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6334    4.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1333    1.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    6.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    4.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    5.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    7.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3313    7.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2314    6.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7366    5.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3114    7.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3132    0.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5312    7.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8693    6.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4439    8.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6313    8.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7230    7.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2312    8.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6226    1.5313    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6226    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  7  1  2  0  0  0  0
  4  2  1  0  0  0  0
  8  2  1  0  0  0  0
  9  2  1  0  0  0  0
  5  3  1  0  0  0  0
 13  3  1  0  0  0  0
 10  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6 12  1  0  0  0  0
 14  6  1  0  0  0  0
 15  6  1  0  0  0  0
 18  8  2  0  0  0  0
 19  8  1  0  0  0  0
 20  9  2  0  0  0  0
 21  9  1  0  0  0  0
 12 10  1  0  0  0  0
 11 17  1  0  0  0  0
 16 11  1  0  0  0  0
 22 13  1  0  0  0  0
 17 14  1  0  0  0  0
 16 15  1  0  0  0  0
 26 18  1  0  0  0  0
 23 19  2  0  0  0  0
 24 20  1  0  0  0  0
 25 21  2  0  0  0  0
 28 23  1  0  0  0  0
 27 24  2  0  0  0  0
 27 25  1  0  0  0  0
 28 26  2  0  0  0  0
M  END
>  <Mol_ID> (993)
995

>  <Formula> (993)
C24H33ClN2O3

>  <MolWeight> (993)
432.98342

>  <Cat> (993)
S4037

>  <Name> (993)
Doxapram HCl

>  <Synonyms> (993)
N/A

>  <Target> (993)
Potassium Channel

>  <Form> (993)
HCl

>  <CAS> (993)
7081-53-0

>  <URL> (993)
http://selleckchem.com/products/doxapram-hcl.html

$$$$
Desvenlafaxine.cdx
csChFnd80/04182514562D

 19 20  0  0  0  0  0  0  0  0999 V2000
    6.5464    3.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    2.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9534    1.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3335    1.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8201    2.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9266    3.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8537    2.7796    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1567    1.0151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8537    4.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6485    2.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6532    4.8714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6532    6.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4550    4.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2186    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4186    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6351    0.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 10  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (994)
996

>  <Formula> (994)
C16H25NO2

>  <MolWeight> (994)
263.3752

>  <Cat> (994)
S4113

>  <Name> (994)
Desvenlafaxine

>  <Synonyms> (994)
WY 45233  Succinate

>  <Target> (994)
Adrenergic Receptor,Serotonin Transporter

>  <Form> (994)
Free Base

>  <CAS> (994)
93413-62-8

>  <URL> (994)
http://selleckchem.com/products/desvenlafaxine.html

$$$$

csChFnd80/04182514562D

 28 27  0  0  0  0  0  0  0  0999 V2000
    3.3312    9.9374    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.6312    8.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3312    7.5125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7312    7.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6312    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9467   11.6286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9312    9.9374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6312   11.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5586   10.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3880   12.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2432   10.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725   13.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7312    9.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4312    8.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4312   11.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8312    8.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8312   11.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5312    9.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8594    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0718    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6470    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2842    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4345    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6470    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4967    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2842    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4655    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  6  8  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  1  0  0  0  0
 23 27  2  0  0  0  0
M  END
>  <Mol_ID> (995)
997

>  <Formula> (995)
C20H33NO7

>  <MolWeight> (995)
399.47852

>  <Cat> (995)
S4112

>  <Name> (995)
Desvenlafaxine Succinate hydrate

>  <Synonyms> (995)
WY 45233  Succinate

>  <Target> (995)
Adrenergic Receptor,Serotonin Transporter

>  <Form> (995)
Succinate hydrate

>  <CAS> (995)
386750-22-7

>  <URL> (995)
http://selleckchem.com/products/desvenlafaxine-succinate.html

$$$$
Dicloxacillin sodium.cdx
csChFnd80/04182514562D

 32 34  0  0  0  0  0  0  0  0999 V2000
    2.4364    5.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6455    5.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6328    7.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4107    7.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1998    7.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    5.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8578    5.1287    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1045    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4364    3.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3167    2.4571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7501    1.1258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1485    1.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5845    2.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9727    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9159    2.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9562    1.9627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2070    4.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    2.4644    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5465    1.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1307    3.1657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8345    3.7478    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0578    4.2203    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3555    5.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9940    5.1404    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.0407    0.5833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6334    6.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9184    6.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4509    4.0823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0279    2.8068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2670    5.2197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6602    5.0816    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    6.0516    7.2571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 18 16  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 18  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 21 24  1  1  0  0  0
 19 25  2  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 22 28  1  6  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (996)
998

>  <Formula> (996)
C19H18Cl2N3NaO6S

>  <MolWeight> (996)
510.32349

>  <Cat> (996)
S4111

>  <Name> (996)
Dicloxacillin Sodium

>  <Synonyms> (996)
Veracillin, BRL1702

>  <Target> (996)
¦Â-lactamase

>  <Form> (996)
Sodium Salt

>  <CAS> (996)
343-55-5

>  <URL> (996)
http://selleckchem.com/products/dicloxacillin-sodium.html

$$$$
Estradiol benzoate.cdx
csChFnd80/04182514562D

 31 35  0  0  0  0  0  0  0  0999 V2000
    6.0513    4.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0498    2.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4750    2.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4762    4.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2644    4.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8999    2.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9011    4.1924    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6893    4.8934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1141    4.8913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1153    6.2913    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9035    6.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6904    6.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4452    4.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2691    5.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4472    6.7228    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8795    8.0495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2629    7.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9011    5.5924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1141    3.4913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6893    3.4934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8416    2.0995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    2.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  1  0  0  0
 12 19  1  1  0  0  0
  9 20  1  1  0  0  0
 11 21  1  6  0  0  0
 10 22  1  6  0  0  0
  2 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 25  1  0  0  0  0
M  END
>  <Mol_ID> (997)
999

>  <Formula> (997)
C25H28O3

>  <MolWeight> (997)
376.48802

>  <Cat> (997)
S4110

>  <Name> (997)
Estradiol Benzoate

>  <Synonyms> (997)
¦Â-Estradiol 3-benzoate

>  <Target> (997)
Estrogen/progestogen Receptor

>  <Form> (997)
free base

>  <CAS> (997)
50-50-0

>  <URL> (997)
http://selleckchem.com/products/estradiol-benzoate.html

$$$$

csChFnd80/04182514562D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.7018    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7018    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9142    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1267    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1267    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9142    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3349    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6139    2.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5506    3.2685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8506    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4812    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4445    5.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7355    6.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951    7.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3636    6.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0726    5.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1130    4.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269    7.9305    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6169    9.2952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3369    8.9205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4181    5.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  2  0  0  0  0
 10 22  1  0  0  0  0
M  END
>  <Mol_ID> (998)
1000

>  <Formula> (998)
C16H14N2O3S

>  <MolWeight> (998)
314.35896

>  <Cat> (998)
S4049

>  <Name> (998)
Valdecoxib

>  <Synonyms> (998)
N/A

>  <Target> (998)
COX

>  <Form> (998)
free base

>  <CAS> (998)
181695-72-7

>  <URL> (998)
http://selleckchem.com/products/valdecoxib.html

$$$$
Bisacodyl.cdx
csChFnd80/04182514562D

 27 29  0  0  0  0  0  0  0  0999 V2000
    7.2578    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.1854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2621    6.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    8.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    9.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    8.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8401    6.9806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
  8 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27  8  1  0  0  0  0
M  END
>  <Mol_ID> (999)
1001

>  <Formula> (999)
C22H19NO4

>  <MolWeight> (999)
361.39056

>  <Cat> (999)
S4047

>  <Name> (999)
Bisacodyl

>  <Synonyms> (999)
N/A

>  <Target> (999)
Others

>  <Form> (999)
free base

>  <CAS> (999)
603-50-9

>  <URL> (999)
http://selleckchem.com/products/bisacodyl.html

$$$$
Carbimazole.cdx
csChFnd80/04182514562D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.5661    3.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4235    2.1016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7026    1.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6475    2.5805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9402    3.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0398    2.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9935    0.1676    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    1.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080    4.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  2  0  0  0  0
  4  6  1  0  0  0  0
  3  7  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,000)
1002

>  <Formula> (1,000)
C7H10N2O2S

>  <MolWeight> (1,000)
186.2315

>  <Cat> (1,000)
S4048

>  <Name> (1,000)
Carbimazole

>  <Synonyms> (1,000)
N/A

>  <Target> (1,000)
TSH Receptor

>  <Form> (1,000)
free base

>  <CAS> (1,000)
22232-54-8

>  <URL> (1,000)
http://selleckchem.com/products/carbimazole.html

$$$$
Estradiol cypionate.cdx
csChFnd80/04182514562D

 32 36  0  0  0  0  0  0  0  0999 V2000
    1.2060    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2060    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4185    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6309    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6309    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4185    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8433    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0558    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0558    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8433    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2682    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2682    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0558    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8433    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5997    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4226    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5997    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0341    5.9592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2682    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0590    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8445    1.3951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2686    1.3951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3831    6.3218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7442    7.6694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3696    5.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7172    5.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0783    7.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3853    7.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3121    8.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9598    9.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1973    8.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  1  0  0  0
 12 19  1  1  0  0  0
  9 20  1  1  0  0  0
 10 21  1  6  0  0  0
 11 22  1  6  0  0  0
  2 23  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,001)
1003

>  <Formula> (1,001)
C26H36O3

>  <MolWeight> (1,001)
396.56224

>  <Cat> (1,001)
S4046

>  <Name> (1,001)
Estradiol Cypionate

>  <Synonyms> (1,001)
N/A

>  <Target> (1,001)
Estrogen/progestogen Receptor

>  <Form> (1,001)
free base

>  <CAS> (1,001)
313-06-4

>  <URL> (1,001)
http://selleckchem.com/products/estradiol-cypionate.html

$$$$
Griseofulvin.cdx
csChFnd80/04182514562D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    1.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957    2.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1485    3.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6957    1.5827    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0957    1.5827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7957    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0957    4.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6957    4.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.1485    5.3221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4534    5.3815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5222    6.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9981    0.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1909    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
  3 19  1  0  0  0  0
  9 20  2  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 10 23  1  1  0  0  0
 12 24  2  0  0  0  0
  8  9  1  1  0  0  0
  8  7  1  6  0  0  0
M  END
>  <Mol_ID> (1,002)
1004

>  <Formula> (1,002)
C17H17ClO6

>  <MolWeight> (1,002)
352.76628

>  <Cat> (1,002)
S4071

>  <Name> (1,002)
Griseofulvin

>  <Synonyms> (1,002)
N/A

>  <Target> (1,002)
Microtubule Associated

>  <Form> (1,002)
free base

>  <CAS> (1,002)
126-07-8

>  <URL> (1,002)
http://selleckchem.com/products/griseofulvin.html

$$$$
Mefenamic acid.cdx
csChFnd80/04182514562D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 13 17  1  0  0  0  0
 12 18  1  0  0  0  0
 10 11  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,003)
1005

>  <Formula> (1,003)
C15H15NO2

>  <MolWeight> (1,003)
241.2851

>  <Cat> (1,003)
S4078

>  <Name> (1,003)
Mefenamic Acid

>  <Synonyms> (1,003)
CI 473, CN-35355

>  <Target> (1,003)
COX

>  <Form> (1,003)
free base

>  <CAS> (1,003)
61-68-7

>  <URL> (1,003)
http://selleckchem.com/products/mefenamic-acid.html

$$$$
Mequinol.cdx
csChFnd80/04182514562D

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,004)
1006

>  <Formula> (1,004)
C7H8O2

>  <MolWeight> (1,004)
124.13722

>  <Cat> (1,004)
S4077

>  <Name> (1,004)
Mequinol

>  <Synonyms> (1,004)
N/A

>  <Target> (1,004)
Others

>  <Form> (1,004)
free base

>  <CAS> (1,004)
150-76-5

>  <URL> (1,004)
http://selleckchem.com/products/mequinol.html

$$$$
Pirarubicin.cdx
csChFnd80/04182514562D

 47 52  0  0  0  0  0  0  0  0999 V2000
    2.4207    6.2927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    8.3903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   11.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   10.4903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   11.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035   11.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284   11.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   11.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2808   10.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2943   11.8120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8152   12.5711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    9.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.6903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   12.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035   12.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  1  0  0  0
  1  8  1  6  0  0  0
  3  9  1  6  0  0  0
  2 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
  7 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 19  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 25  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
 21 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 35 38  2  0  0  0  0
 21 39  1  1  0  0  0
 17 40  1  6  0  0  0
 26 41  1  0  0  0  0
 23 42  1  0  0  0  0
 30 43  2  0  0  0  0
 27 44  2  0  0  0  0
 31 45  1  0  0  0  0
 45 46  1  0  0  0  0
 11 47  1  1  0  0  0
M  END
>  <Mol_ID> (1,005)
1007

>  <Formula> (1,005)
C32H37NO12

>  <MolWeight> (1,005)
627.63568

>  <Cat> (1,005)
S1393

>  <Name> (1,005)
Pirarubicin (NSC-333054)

>  <Synonyms> (1,005)
NSC-333054,THP

>  <Target> (1,005)
Antineoplastic and Immunosuppressive Antibiotics,Topoisomerase

>  <Form> (1,005)
free base

>  <CAS> (1,005)
72496-41-4

>  <URL> (1,005)
http://selleckchem.com/products/Pirarubicin.html

$$$$
valganciclovir hydrochloride.cdx
csChFnd80/04182514562D

 26 26  0  0  0  0  0  0  0  0999 V2000
   11.7965    0.9905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5841    0.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0090    0.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7965    2.3905    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5841    3.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0090    3.0905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3717    2.3905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5841    4.4905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1592    3.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1592    4.4905    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.3717    5.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3717    6.5905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9468    5.1905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7344    4.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5219    5.1905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3756    6.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062    6.8739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    5.6615    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.2430    4.6211    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.9368    5.3704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5042    4.0389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4409    2.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8103    3.2896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0083    1.6671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  1  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 15  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 19  1  0  0  0  0
 22 24  1  0  0  0  0
 20 25  2  0  0  0  0
M  END
>  <Mol_ID> (1,006)
1008

>  <Formula> (1,006)
C14H25ClN6O5

>  <MolWeight> (1,006)
392.8385

>  <Cat> (1,006)
S4050

>  <Name> (1,006)
Valganciclovir HCl

>  <Synonyms> (1,006)
N/A

>  <Target> (1,006)
CMV

>  <Form> (1,006)
Hydrochloride

>  <CAS> (1,006)
175865-59-5

>  <URL> (1,006)
http://selleckchem.com/products/valganciclovir-hcl.html

$$$$
Escitalopram oxalate.cdx
csChFnd80/04182514562D

 30 31  0  0  0  0  0  0  0  0999 V2000
    6.9597    5.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6597    4.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0597    4.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7597    5.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0597    6.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6597    6.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7229    7.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4439    7.1949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5903    5.8026    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4445    4.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    5.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    7.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    7.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    5.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    4.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    4.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.8026    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5731    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4273    2.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5560    1.3875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8305    1.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4102    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1548    5.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5500    5.5115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3144   11.1737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5268   11.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5268   13.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7350   11.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7350    9.7810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9432   11.8737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  1  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
  4 23  1  0  0  0  0
 23 24  3  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,007)
1009

>  <Formula> (1,007)
C22H23FN2O5

>  <MolWeight> (1,007)
414.4268232

>  <Cat> (1,007)
S4064

>  <Name> (1,007)
Escitalopram Oxalate

>  <Synonyms> (1,007)
N/A

>  <Target> (1,007)
5-HT Receptor,Serotonin Transporter

>  <Form> (1,007)
Oxalate

>  <CAS> (1,007)
219861-08-2

>  <URL> (1,007)
http://selleckchem.com/products/escitalopram-oxalate.html

$$$$
Guanabenz acetate.cdx
csChFnd80/04182514562D

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    3.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    4.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    5.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    6.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    7.7805    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    3.5732    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    6.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    5.6780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    6.3780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    5.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    6.3780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6458    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
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 12 13  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
>  <Mol_ID> (1,008)
1010

>  <Formula> (1,008)
C10H12Cl2N4O2

>  <MolWeight> (1,008)
291.13388

>  <Cat> (1,008)
S4065

>  <Name> (1,008)
Guanabenz Acetate

>  <Synonyms> (1,008)
WY-8678 Acetate

>  <Target> (1,008)
Adrenergic Receptor

>  <Form> (1,008)
Acetate

>  <CAS> (1,008)
23256-50-0

>  <URL> (1,008)
http://selleckchem.com/products/guanabenz-wy-8678-acetate.html

$$$$
tinidazole.cdx
csChFnd80/04182514562D

 16 16  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3361    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5619    2.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2619    3.6805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619    3.6805    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619    5.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0619    3.6805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  2  0  0  0  0
  5  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,009)
1011

>  <Formula> (1,009)
C8H13N3O4S

>  <MolWeight> (1,009)
247.27152

>  <Cat> (1,009)
S4068

>  <Name> (1,009)
Tinidazole

>  <Synonyms> (1,009)
CP12574

>  <Target> (1,009)
Parasite

>  <Form> (1,009)
free base

>  <CAS> (1,009)
19387-91-8

>  <URL> (1,009)
http://selleckchem.com/products/tinidazole.html

$$$$
OCUSULF-10 (sulfacetamide sodium).cdx
csChFnd80/04182514562D

 15 14  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.1330    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.4330    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    7.2620    3.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.5257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    4.3454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    4.3454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4083    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  8 13  2  0  0  0  0
  8 14  2  0  0  0  0
M  END
>  <Mol_ID> (1,010)
1012

>  <Formula> (1,010)
C8H9N2NaO3S

>  <MolWeight> (1,010)
236.22343

>  <Cat> (1,010)
S4081

>  <Name> (1,010)
Sulfacetamide Sodium

>  <Synonyms> (1,010)
N/A

>  <Target> (1,010)
Anti-infection,Autophagy

>  <Form> (1,010)
Sodium Salt

>  <CAS> (1,010)
127-56-0

>  <URL> (1,010)
http://selleckchem.com/products/sulfacetamide-sodium.html

$$$$
Ticagrelor.cdx
csChFnd80/04182514562D

 36 40  0  0  0  0  0  0  0  0999 V2000
    9.4255    7.7525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7865    6.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0283    7.8423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5741    5.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3193    8.8300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5112    6.5413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6602    4.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0400    5.7458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8854    3.5983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2569    4.2119    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8501    4.2119    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9582   10.2108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5603    5.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0400    4.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7164    8.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4478    3.5243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1707   10.9108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6324    3.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2335   10.0413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6324    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    1.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    2.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4277    4.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3083    3.6967    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6719   10.7036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2457   12.3322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.5900   10.3877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4006    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.9222    8.7701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3083    2.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5799    9.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9322    9.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0958    1.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0958    0.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  5  1  1  1  0  0  0
  4  2  2  0  0  0  0
  8  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  1  0  0  0  0
  6  4  1  0  0  0  0
 12  5  1  0  0  0  0
 15  5  1  0  0  0  0
 16  7  1  0  0  0  0
  9  7  2  0  0  0  0
 14  8  2  0  0  0  0
  9 14  1  0  0  0  0
 10 16  1  1  0  0  0
 11 10  1  0  0  0  0
 13 10  1  0  0  0  0
 11 18  1  6  0  0  0
 13 11  1  0  0  0  0
 17 12  1  0  0  0  0
 12 26  1  6  0  0  0
 24 14  1  0  0  0  0
 19 15  1  0  0  0  0
 17 27  1  6  0  0  0
 19 17  1  0  0  0  0
 20 18  2  0  0  0  0
 23 18  1  0  0  0  0
 19 29  1  1  0  0  0
 21 20  1  0  0  0  0
 28 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 25  1  0  0  0  0
 30 22  1  0  0  0  0
 25 23  2  0  0  0  0
 32 24  1  0  0  0  0
 33 29  1  0  0  0  0
 31 34  1  0  0  0  0
 35 32  1  0  0  0  0
 34 33  1  0  0  0  0
 36 35  1  0  0  0  0
M  END
>  <Mol_ID> (1,011)
1013

>  <Formula> (1,011)
C23H28F2N6O4S

>  <MolWeight> (1,011)
522.5680264

>  <Cat> (1,011)
S4079

>  <Name> (1,011)
Ticagrelor

>  <Synonyms> (1,011)
AZD 6140, AR-C 126532XX

>  <Target> (1,011)
P2 Receptor

>  <Form> (1,011)
free base

>  <CAS> (1,011)
274693-27-5

>  <URL> (1,011)
http://selleckchem.com/products/ticagrelor.html

$$$$
DYRENIUM (triamterene).cdx
csChFnd80/04182514562D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  4  1  0  0  0  0
  1 11  1  0  0  0  0
  5 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,012)
1014

>  <Formula> (1,012)
C12H11N7

>  <MolWeight> (1,012)
253.26264

>  <Cat> (1,012)
S4080

>  <Name> (1,012)
Triamterene

>  <Synonyms> (1,012)
SKF8542

>  <Target> (1,012)
Sodium Channel

>  <Form> (1,012)
free base

>  <CAS> (1,012)
396-01-0

>  <URL> (1,012)
http://selleckchem.com/products/triamterene.html

$$$$
Ethambutol Hydrochloride.cdx
csChFnd80/04182514562D

 16 13  0  0  0  0  0  0  0  0999 V2000
    2.4461    2.7512    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6800    2.0405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2164    2.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4461    4.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8964    2.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2470    4.8266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1259    2.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3424    2.7685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5589    2.0754    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7710    2.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5589    0.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9875    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7536    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3469    5.7963    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9469    5.7963    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,013)
1015

>  <Formula> (1,013)
C10H26Cl2N2O2

>  <MolWeight> (1,013)
277.23164

>  <Cat> (1,013)
S4004

>  <Name> (1,013)
Ethambutol 2HCl

>  <Synonyms> (1,013)
CL40881

>  <Target> (1,013)
Bacterial

>  <Form> (1,013)
Dihydrochloride

>  <CAS> (1,013)
1070-11-7

>  <URL> (1,013)
http://selleckchem.com/products/ethambutol-hcl.html

$$$$
EQUIPIN (homatropine methylbromide).cdx
csChFnd80/04182514562D

 24 25  0  0  0  0  0  0  0  0999 V2000
    4.7009    5.9029    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    1.3028    2.5486    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    2.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5983    3.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8813    3.8613    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3028    5.3125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.1668    3.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6106    2.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8668    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3129    6.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2928    6.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8713    4.8513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0792    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3095    1.1535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2875    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4957    1.3951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.7039    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4957    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1288    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1288    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9164    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7039    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  5 12  1  6  0  0  0
  9 13  1  6  0  0  0
  2 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 15 19  2  0  0  0  0
 17 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,014)
1016

>  <Formula> (1,014)
C17H24BrNO3

>  <MolWeight> (1,014)
370.28136

>  <Cat> (1,014)
S4024

>  <Name> (1,014)
Homatropine Methylbromide

>  <Synonyms> (1,014)
N/A

>  <Target> (1,014)
AChR

>  <Form> (1,014)
quaternary-N bromide salt

>  <CAS> (1,014)
80-49-9

>  <URL> (1,014)
http://selleckchem.com/products/homatropine-methylbromide.html

$$$$
Homatropine bromide.cdx
csChFnd80/04182514562D

 23 24  0  0  0  0  0  0  0  0999 V2000
    3.7119    3.0029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3224    4.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5069    2.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <Mol_ID> (1,015)
1017

>  <Formula> (1,015)
C16H22BrNO3

>  <MolWeight> (1,015)
356.25478

>  <Cat> (1,015)
S4025

>  <Name> (1,015)
Homatropine Bromide

>  <Synonyms> (1,015)
N/A

>  <Target> (1,015)
AChR

>  <Form> (1,015)
quaternary-N bromide salt

>  <CAS> (1,015)
51-56-9

>  <URL> (1,015)
http://selleckchem.com/products/homatropine-bromide.html

$$$$
Hydroxyzine dihydrochloride.cdx
csChFnd80/04182514562D

 28 28  0  0  0  0  0  0  0  0999 V2000
    8.9060    4.2083    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.1182    4.9082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3211    4.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1181    2.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,016)
1018

>  <Formula> (1,016)
C21H29Cl3N2O2

>  <MolWeight> (1,016)
447.82616

>  <Cat> (1,016)
S4026

>  <Name> (1,016)
Hydroxyzine 2HCl

>  <Synonyms> (1,016)
N/A

>  <Target> (1,016)
Histamine Receptor

>  <Form> (1,016)
dihydrochloride

>  <CAS> (1,016)
2192-20-3

>  <URL> (1,016)
http://selleckchem.com/products/hydroxyzine-2hcl.html

$$$$
Aclidinium bromide.cdx
csChFnd80/04182514562D

 35 38  0  0  0  0  0  0  0  0999 V2000
    2.7630    6.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9792    5.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7333    5.3308    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    3.5288    7.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9371    7.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1955    6.0216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 11  2  2  0  0  0  0
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 13  4  2  0  0  0  0
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 14  5  2  0  0  0  0
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 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
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 20 13  1  0  0  0  0
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 31 29  2  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 33 32  2  0  0  0  0
M  END
>  <Mol_ID> (1,017)
1019

>  <Formula> (1,017)
C26H30BrNO4S2

>  <MolWeight> (1,017)
564.5547

>  <Cat> (1,017)
S4031

>  <Name> (1,017)
Aclidinium Bromide

>  <Synonyms> (1,017)
LAS 34273, LAS-W 330

>  <Target> (1,017)
AChR

>  <Form> (1,017)
quaternary-N bromide salt

>  <CAS> (1,017)
320345-99-1

>  <URL> (1,017)
http://selleckchem.com/products/aclidinium-bromide.html

$$$$
Histamine dihydrochloride.cdx
csChFnd80/04182514562D

 10  8  0  0  0  0  0  0  0  0999 V2000
    5.9466    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7342    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0929    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5217    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4623    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1623    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3093    2.3834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    6.5012    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5012    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,018)
1020

>  <Formula> (1,018)
C5H11Cl2N3

>  <MolWeight> (1,018)
184.06694

>  <Cat> (1,018)
S4118

>  <Name> (1,018)
Histamine 2HCl

>  <Synonyms> (1,018)
Ceplene

>  <Target> (1,018)
Histamine Receptor

>  <Form> (1,018)
Dihydrochloride

>  <CAS> (1,018)
56-92-8

>  <URL> (1,018)
http://selleckchem.com/products/histamine-2hcl.html

$$$$
Levodropropizine.cdx
csChFnd80/04182514562D

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    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
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 14 15  1  1  0  0  0
M  END
>  <Mol_ID> (1,019)
1021

>  <Formula> (1,019)
C13H20N2O2

>  <MolWeight> (1,019)
236.3101

>  <Cat> (1,019)
S4131

>  <Name> (1,019)
Levodropropizine

>  <Synonyms> (1,019)
(S)-(-)-Dropropizine,DF-526

>  <Target> (1,019)
Histamine Receptor

>  <Form> (1,019)
free base

>  <CAS> (1,019)
99291-25-5

>  <URL> (1,019)
http://selleckchem.com/products/levodropropizine.html

$$$$
sodium phenylbutyrate.cdx
csChFnd80/04182514562D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.7000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
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  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  2  0  0  0  0
  4  6  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,020)
1022

>  <Formula> (1,020)
C10H11NaO2

>  <MolWeight> (1,020)
186.18291

>  <Cat> (1,020)
S4125

>  <Name> (1,020)
Sodium Phenylbutyrate

>  <Synonyms> (1,020)
4-PBA, 4-Phenylbutyric acid, NaPB

>  <Target> (1,020)
HDAC

>  <Form> (1,020)
Sodium Salt

>  <CAS> (1,020)
1716-12-7

>  <URL> (1,020)
http://selleckchem.com/products/sodium-phenylbutyrate.html

$$$$
Timolol Maleate.cdx
csChFnd80/04182514562D

 29 29  0  0  0  0  0  0  0  0999 V2000
    2.7927    2.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 15  1  0  0  0  0
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 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 25 29  2  0  0  0  0
M  END
>  <Mol_ID> (1,021)
1023

>  <Formula> (1,021)
C17H28N4O7S

>  <MolWeight> (1,021)
432.49182

>  <Cat> (1,021)
S4123

>  <Name> (1,021)
Timolol Maleate

>  <Synonyms> (1,021)
MK-950,(S)-Timolol Maleate

>  <Target> (1,021)
Adrenergic Receptor

>  <Form> (1,021)
Maleate

>  <CAS> (1,021)
26921-17-5

>  <URL> (1,021)
http://selleckchem.com/products/timolol-maleate.html

$$$$
Ampicillin trihydrate.cdx
csChFnd80/04182514562D

 28 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2205    6.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0239    6.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2326    3.5908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1282    4.3298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8257    3.1216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 11  1  0  0  0  0
  7 15  1  6  0  0  0
 11  9  1  1  0  0  0
 12 16  2  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 14 22  1  6  0  0  0
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M  END
>  <Mol_ID> (1,022)
1024

>  <Formula> (1,022)
C16H25N3O7S

>  <MolWeight> (1,022)
403.4506

>  <Cat> (1,022)
S4148

>  <Name> (1,022)
Ampicillin Trihydrate

>  <Synonyms> (1,022)
NCI-C56086,D-(-)-¦Á-Aminobenzylpenicillin trihydrate

>  <Target> (1,022)
Antibiotics,Antibiotics for Mammalian Cell Culture,Bacterial

>  <Form> (1,022)
free base

>  <CAS> (1,022)
7177-48-2

>  <URL> (1,022)
http://selleckchem.com/products/ampicillin-trihydrate.html

$$$$
Azithromycin dihydrate.cdx
csChFnd80/04182514562D

 54 54  0  0  0  0  0  0  0  0999 V2000
   13.1061    7.9911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1693    6.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8904    6.3813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.2114    6.9507    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.6924   11.9273    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3924   10.7149    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,023)
1025

>  <Formula> (1,023)
C38H76N2O14

>  <MolWeight> (1,023)
785.01504

>  <Cat> (1,023)
S4147

>  <Name> (1,023)
Azithromycin Dihydrate

>  <Synonyms> (1,023)
CP-62993 dihydrate

>  <Target> (1,023)
Anti-infection

>  <Form> (1,023)
free base

>  <CAS> (1,023)
117772-70-0

>  <URL> (1,023)
http://selleckchem.com/products/azithromycin-dihydrate.html

$$$$
Benzydamine hydrochloride.cdx
csChFnd80/04182514562D

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    7.3542   11.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847   10.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    3.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9832    2.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3479    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7790    1.0368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1437    0.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8952    5.2864    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,024)
1026

>  <Formula> (1,024)
C19H24ClN3O

>  <MolWeight> (1,024)
345.86636

>  <Cat> (1,024)
S4165

>  <Name> (1,024)
Benzydamine HCl

>  <Synonyms> (1,024)
AF864

>  <Target> (1,024)
Immunology & Inflammation related

>  <Form> (1,024)
Hydrochloride

>  <CAS> (1,024)
132-69-4

>  <URL> (1,024)
http://selleckchem.com/products/benzydamine-hcl.html

$$$$
Betamipron.cdx
csChFnd80/04182514562D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.4333    0.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    2.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2265    2.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0066    2.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6556    2.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8647    2.0902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6622    4.1959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0804    2.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2896    2.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5053    2.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7144    2.0674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5118    4.1731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (1,025)
1027

>  <Formula> (1,025)
C10H11NO3

>  <MolWeight> (1,025)
193.19924

>  <Cat> (1,025)
S4191

>  <Name> (1,025)
Betamipron

>  <Synonyms> (1,025)
CS-443,N-Benzoyl-¦Â-alanine

>  <Target> (1,025)
Anti-infection

>  <Form> (1,025)
free base

>  <CAS> (1,025)
3440-28-6

>  <URL> (1,025)
http://selleckchem.com/products/betamipron.html

$$$$
Cetylpyridinium chloride.cdx
csChFnd80/04182514562D

 23 22  0  0  0  0  0  0  0  0999 V2000
    2.4179    2.1744    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2349    2.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4437    0.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6304    2.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2523    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8313    2.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0494    2.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2590    2.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4728    2.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6846    2.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8974    2.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1096    2.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1096    0.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8972    0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6848    0.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4724    0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2599    0.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0475    0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8351    0.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6226    0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5853    4.1464    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,026)
1028

>  <Formula> (1,026)
C21H38ClN

>  <MolWeight> (1,026)
339.98612

>  <Cat> (1,026)
S4172

>  <Name> (1,026)
Cetylpyridinium Chloride

>  <Synonyms> (1,026)
CPC

>  <Target> (1,026)
Anti-infection

>  <Form> (1,026)
Chloride

>  <CAS> (1,026)
123-03-5

>  <URL> (1,026)
http://selleckchem.com/products/cetylpyridinium-chloride.html

$$$$
Chlorpropamide.cdx
csChFnd80/04182514562D

 17 17  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5582    1.5949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1582    4.0198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    3.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9582    1.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6582    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6582    0.3824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0582    0.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7582    1.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1582    1.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,027)
1029

>  <Formula> (1,027)
C10H13ClN2O3S

>  <MolWeight> (1,027)
276.73982

>  <Cat> (1,027)
S4166

>  <Name> (1,027)
Chlorpropamide

>  <Synonyms> (1,027)
N/A

>  <Target> (1,027)
ATPase

>  <Form> (1,027)
free base

>  <CAS> (1,027)
94-20-2

>  <URL> (1,027)
http://selleckchem.com/products/chlorpropamide.html

$$$$
Chlorzoxazone.cdx
csChFnd80/04182514562D

 11 12  0  0  0  0  0  0  0  0999 V2000
    3.6210    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6184    2.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    0.2729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501    2.5181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4284    2.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7780    1.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2151    0.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1780    1.3808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7803    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,028)
1030

>  <Formula> (1,028)
C7H4ClNO2

>  <MolWeight> (1,028)
169.56516

>  <Cat> (1,028)
S4155

>  <Name> (1,028)
Chlorzoxazone

>  <Synonyms> (1,028)
Chlorzoxazon,Paraflex

>  <Target> (1,028)
P450 (e.g. CYP17)

>  <Form> (1,028)
free base

>  <CAS> (1,028)
95-25-0

>  <URL> (1,028)
http://selleckchem.com/products/chlorzoxazone.html

$$$$
Clofazimine.cdx
csChFnd80/04182514562D

 33 37  0  0  0  0  0  0  0  0999 V2000
    3.6445    5.6266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8435    6.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320    6.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6445    4.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8435    7.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0424    5.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320    7.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    5.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320    3.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8435    3.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6445    8.4052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0424    8.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6869   10.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2549   10.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   11.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2549   11.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   12.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 11  1  0  0  0  0
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 10 17  2  0  0  0  0
 12 18  2  0  0  0  0
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 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 25 28  2  0  0  0  0
 25 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,029)
1031

>  <Formula> (1,029)
C27H22Cl2N4

>  <MolWeight> (1,029)
473.39638

>  <Cat> (1,029)
S4107

>  <Name> (1,029)
Clofazimine

>  <Synonyms> (1,029)
NSC-141046

>  <Target> (1,029)
Antineoplastic and Immunosuppressive Antibiotics,Dyes,Phospholipase (e.g. PLA)

>  <Form> (1,029)
free base

>  <CAS> (1,029)
2030-63-9

>  <URL> (1,029)
http://selleckchem.com/products/clofazimine.html

$$$$
Coumarin.cdx
csChFnd80/04182514562D

 11 12  0  0  0  0  0  0  0  0999 V2000
    3.6372    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0  0  0  0
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  1 11  1  0  0  0  0
  6 11  2  0  0  0  0
M  END
>  <Mol_ID> (1,030)
1032

>  <Formula> (1,030)
C9H6O2

>  <MolWeight> (1,030)
146.14274

>  <Cat> (1,030)
S4170

>  <Name> (1,030)
Coumarin

>  <Synonyms> (1,030)
N/A

>  <Target> (1,030)
Immunology & Inflammation related

>  <Form> (1,030)
free base

>  <CAS> (1,030)
91-64-5

>  <URL> (1,030)
http://selleckchem.com/products/coumarin.html

$$$$
Dexlansoprazole.cdx
csChFnd80/04182514562D

 25 27  0  0  0  0  0  0  0  0999 V2000
    4.8323    2.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0443    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2567    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 25 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,031)
1033

>  <Formula> (1,031)
C16H14F3N3O2S

>  <MolWeight> (1,031)
369.3614696

>  <Cat> (1,031)
S4099

>  <Name> (1,031)
Dexlansoprazole

>  <Synonyms> (1,031)
T 168390, TAK 390,(R)-Lansoprazole

>  <Target> (1,031)
ATPase,Proton Pump

>  <Form> (1,031)
free base

>  <CAS> (1,031)
138530-94-6

>  <URL> (1,031)
http://selleckchem.com/products/dexlansoprazole.html

$$$$
Doxofylline.cdx
csChFnd80/04182514562D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    1.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    3.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 19 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,032)
1034

>  <Formula> (1,032)
C11H14N4O4

>  <MolWeight> (1,032)
266.25326

>  <Cat> (1,032)
S4164

>  <Name> (1,032)
Doxofylline

>  <Synonyms> (1,032)
Doxophylline

>  <Target> (1,032)
PDE

>  <Form> (1,032)
free base

>  <CAS> (1,032)
69975-86-6

>  <URL> (1,032)
http://selleckchem.com/products/doxofylline.html

$$$$
Ethamsylate.cdx
csChFnd80/04182514562D

 17 16  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4402    3.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6354    1.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2278    4.0077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8527    1.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5093    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,033)
1035

>  <Formula> (1,033)
C10H17NO5S

>  <MolWeight> (1,033)
263.31068

>  <Cat> (1,033)
S4152

>  <Name> (1,033)
Ethamsylate

>  <Synonyms> (1,033)
Etamsylate

>  <Target> (1,033)
Prostaglandin Receptor

>  <Form> (1,033)
Diethylamine

>  <CAS> (1,033)
2624-44-4

>  <URL> (1,033)
http://selleckchem.com/products/ethamsylate.html

$$$$
isovaleramide.cdx
csChFnd80/04182514562D

  7  6  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
>  <Mol_ID> (1,034)
1036

>  <Formula> (1,034)
C5H11NO

>  <MolWeight> (1,034)
101.14694

>  <Cat> (1,034)
S4116

>  <Name> (1,034)
Isovaleramide

>  <Synonyms> (1,034)
3-Methylbutanamide

>  <Target> (1,034)
Dehydrogenase

>  <Form> (1,034)
free base

>  <CAS> (1,034)
541-46-8

>  <URL> (1,034)
http://selleckchem.com/products/isovaleramide.html

$$$$
Penciclovir.cdx
csChFnd80/04182514562D

 18 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,035)
1037

>  <Formula> (1,035)
C10H15N5O3

>  <MolWeight> (1,035)
253.2578

>  <Cat> (1,035)
S4184

>  <Name> (1,035)
Penciclovir

>  <Synonyms> (1,035)
BRL-39123, VSA 671,NSC-759624

>  <Target> (1,035)
Antiviral

>  <Form> (1,035)
free base

>  <CAS> (1,035)
39809-25-1

>  <URL> (1,035)
http://selleckchem.com/products/penciclovir.html

$$$$
tiratricol.cdx
csChFnd80/04182514562D

 21 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,036)
1038

>  <Formula> (1,036)
C14H9I3O4

>  <MolWeight> (1,036)
621.93227

>  <Cat> (1,036)
S4185

>  <Name> (1,036)
Tiratricol

>  <Synonyms> (1,036)
triiodothyroacetic acid

>  <Target> (1,036)
THR

>  <Form> (1,036)
free base

>  <CAS> (1,036)
51-24-1

>  <URL> (1,036)
http://selleckchem.com/products/tiratricol.html

$$$$
Trometamol.cdx
csChFnd80/04182514562D

  8  7  0  0  0  0  0  0  0  0999 V2000
    2.1000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
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  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,037)
1039

>  <Formula> (1,037)
C4H11NO3

>  <MolWeight> (1,037)
121.13504

>  <Cat> (1,037)
S4176

>  <Name> (1,037)
Trometamol

>  <Synonyms> (1,037)
Tromethamine

>  <Target> (1,037)
COX

>  <Form> (1,037)
free base

>  <CAS> (1,037)
77-86-1

>  <URL> (1,037)
http://selleckchem.com/products/trometamol.html

$$$$
Uracil.cdx
csChFnd80/04182514562D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.4267    2.0984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2161    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4244    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0018    2.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2161    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6326    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,038)
1040

>  <Formula> (1,038)
C4H4N2O2

>  <MolWeight> (1,038)
112.08676

>  <Cat> (1,038)
S4177

>  <Name> (1,038)
Uracil

>  <Synonyms> (1,038)
N/A

>  <Target> (1,038)
Others

>  <Form> (1,038)
free base

>  <CAS> (1,038)
66-22-8

>  <URL> (1,038)
http://selleckchem.com/products/uracil.html

$$$$
Primaquine diphosphate.cdx
csChFnd80/04182514562D

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    4.8287    6.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
  3 11  1  0  0  0  0
  1 12  1  0  0  0  0
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 14 15  1  0  0  0  0
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M  END
>  <Mol_ID> (1,039)
1041

>  <Formula> (1,039)
C15H27N3O9P2

>  <MolWeight> (1,039)
455.337102

>  <Cat> (1,039)
S4237

>  <Name> (1,039)
Primaquine Diphosphate

>  <Synonyms> (1,039)
N/A

>  <Target> (1,039)
Anti-infection

>  <Form> (1,039)
Diphosphate

>  <CAS> (1,039)
63-45-6

>  <URL> (1,039)
http://selleckchem.com/products/primaquine-diphosphate.html

$$$$
4SC-201(resminostat,BYK408740).cdx
csChFnd80/04182514562D

 24 25  0  0  0  0  0  0  0  0999 V2000
    2.4207    9.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,040)
1042

>  <Formula> (1,040)
C16H19N3O4S

>  <MolWeight> (1,040)
349.40476

>  <Cat> (1,040)
S2693

>  <Name> (1,040)
Resminostat

>  <Synonyms> (1,040)
RAS2410

>  <Target> (1,040)
HDAC

>  <Form> (1,040)
free base

>  <CAS> (1,040)
864814-88-0

>  <URL> (1,040)
http://selleckchem.com/products/resminostat-ras2410.html

$$$$
Bergapten.cdx
csChFnd80/04182514562D

 16 18  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,041)
1043

>  <Formula> (1,041)
C12H8O4

>  <MolWeight> (1,041)
216.18952

>  <Cat> (1,041)
S4239

>  <Name> (1,041)
Bergapten

>  <Synonyms> (1,041)
N/A

>  <Target> (1,041)
DNA/RNA Synthesis

>  <Form> (1,041)
free base

>  <CAS> (1,041)
484-20-8

>  <URL> (1,041)
http://selleckchem.com/products/bergapten.html

$$$$
Cepharanthine.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (1,042)
1044

>  <Formula> (1,042)
C37H38N2O6

>  <MolWeight> (1,042)
606.70742

>  <Cat> (1,042)
S4238

>  <Name> (1,042)
Cepharanthine

>  <Synonyms> (1,042)
NSC-623442

>  <Target> (1,042)
TNF-alpha

>  <Form> (1,042)
free base

>  <CAS> (1,042)
481-49-2

>  <URL> (1,042)
http://selleckchem.com/products/cepharanthine.html

$$$$
dirithromycin.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (1,043)
1045

>  <Formula> (1,043)
C42H78N2O14

>  <MolWeight> (1,043)
835.07372

>  <Cat> (1,043)
S4213

>  <Name> (1,043)
Dirithromycin

>  <Synonyms> (1,043)
LY-237216, ASE 136,Dynabac

>  <Target> (1,043)
Antibiotics,Bacterial

>  <Form> (1,043)
free base

>  <CAS> (1,043)
62013-04-1

>  <URL> (1,043)
http://selleckchem.com/products/dirithromycin.html

$$$$
Doxylamine succinate.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (1,044)
1046

>  <Formula> (1,044)
C21H28N2O5

>  <MolWeight> (1,044)
388.45742

>  <Cat> (1,044)
S4240

>  <Name> (1,044)
Doxylamine Succinate

>  <Synonyms> (1,044)
N/A

>  <Target> (1,044)
Histamine Receptor

>  <Form> (1,044)
Succinate

>  <CAS> (1,044)
562-10-7

>  <URL> (1,044)
http://selleckchem.com/products/doxylamine-succinate.html

$$$$
Nicardipine hydrochloride.cdx
csChFnd80/04182514562D

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 14 16  1  0  0  0  0
  2 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 27  1  0  0  0  0
  9 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
M  END
>  <Mol_ID> (1,045)
1047

>  <Formula> (1,045)
C26H30ClN3O6

>  <MolWeight> (1,045)
515.9859

>  <Cat> (1,045)
S4181

>  <Name> (1,045)
Nicardipine HCl

>  <Synonyms> (1,045)
RS-69216,YC-93

>  <Target> (1,045)
ADC Cytotoxin,Calcium Channel

>  <Form> (1,045)
Hydrochloride

>  <CAS> (1,045)
54527-84-3

>  <URL> (1,045)
http://selleckchem.com/products/nicardipine-hcl.html

$$$$
Phenazopyridine hydrochloride.cdx
csChFnd80/04182514562D

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1973    2.1997    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,046)
1048

>  <Formula> (1,046)
C11H12ClN5

>  <MolWeight> (1,046)
249.69948

>  <Cat> (1,046)
S4235

>  <Name> (1,046)
Phenazopyridine HCl

>  <Synonyms> (1,046)
N/A

>  <Target> (1,046)
Sodium Channel

>  <Form> (1,046)
Hydrochloride

>  <CAS> (1,046)
136-40-3

>  <URL> (1,046)
http://selleckchem.com/products/phenazopyridine-hcl.html

$$$$
sucralose.cdx
csChFnd80/04182514562D

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.7900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    2.3900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.6900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.3900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    3.7900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.4900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    1.6924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.3900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3285    1.8205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    2.8609    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5653    4.0734    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1959    3.7823    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    5.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1591    4.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6528    2.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1328    5.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.2948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.5827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4728    3.8438    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.0395    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  8  1  0  0  0  0
  6 13  1  1  0  0  0
  1 14  1  1  0  0  0
  2 15  1  1  0  0  0
 12 16  1  1  0  0  0
 10 17  1  1  0  0  0
  4  7  1  6  0  0  0
  8 18  1  6  0  0  0
 11 19  1  6  0  0  0
  3 20  1  6  0  0  0
 13 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,047)
1049

>  <Formula> (1,047)
C12H19Cl3O8

>  <MolWeight> (1,047)
397.63346

>  <Cat> (1,047)
S4214

>  <Name> (1,047)
Sucralose

>  <Synonyms> (1,047)
E955,Trichloro Sucrose

>  <Target> (1,047)
Others

>  <Form> (1,047)
free base

>  <CAS> (1,047)
56038-13-2

>  <URL> (1,047)
http://selleckchem.com/products/sucralose.html

$$$$
teriflunomide.cdx
csChFnd80/04182514562D

 19 19  0  0  0  0  0  0  0  0999 V2000
    6.0622    3.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    3.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    4.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.0173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    0.5124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0079    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4079    2.4249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.9173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.9173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.8173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  3  0  0  0  0
M  END
>  <Mol_ID> (1,048)
1050

>  <Formula> (1,048)
C12H9F3N2O2

>  <MolWeight> (1,048)
270.2072696

>  <Cat> (1,048)
S4169

>  <Name> (1,048)
Teriflunomide

>  <Synonyms> (1,048)
A77 1726, HMR-1726

>  <Target> (1,048)
Dehydrogenase,Immunology & Inflammation related

>  <Form> (1,048)
free base

>  <CAS> (1,048)
163451-81-8

>  <URL> (1,048)
http://selleckchem.com/products/teriflunomide.html

$$$$
Difluprednate.cdx
csChFnd80/04182514562D

 38 41  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4206    1.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6457    3.5073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4375    4.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2208    3.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8454    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0621    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0705    3.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8623    4.1999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2871    4.1999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2871    5.5999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0705    6.3072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8623    5.5999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6186    3.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4415    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6186    6.0325    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6085    7.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9561    6.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2475    8.3701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9461    7.6514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2937    7.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2802    8.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6548    5.9427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2562    7.3848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0438    8.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0438    9.4800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8356    7.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6274    8.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6274    9.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2871    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6520    6.2939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6541    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8623    2.7999    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2871    2.7999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8454    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0705    4.8927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 12  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 12 31  1  1  0  0  0
 14 32  1  1  0  0  0
  4 33  1  1  0  0  0
 10 34  1  6  0  0  0
 11 35  1  6  0  0  0
  7 36  1  6  0  0  0
  1 37  2  0  0  0  0
 17 18  1  1  0  0  0
 17 25  1  6  0  0  0
  9 38  1  1  0  0  0
M  END
>  <Mol_ID> (1,049)
1051

>  <Formula> (1,049)
C27H34F2O7

>  <MolWeight> (1,049)
508.5514664

>  <Cat> (1,049)
S4095

>  <Name> (1,049)
Difluprednate

>  <Synonyms> (1,049)
CM 9155

>  <Target> (1,049)
Others

>  <Form> (1,049)
free base

>  <CAS> (1,049)
23674-86-4

>  <URL> (1,049)
http://selleckchem.com/products/difluprednate.html

$$$$
Droperidol.cdx
csChFnd80/04182514562D

 28 31  0  0  0  0  0  0  0  0999 V2000
    0.0000   14.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   12.2837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   12.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   14.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   15.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7579   12.5462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793   13.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7579   14.8163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744   13.6844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890   11.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2522   10.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6849    8.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0543    8.5527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9910    9.5968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584   10.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4848    7.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5699    1.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9392    1.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8764    2.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4443    3.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3698    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  2  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 16 11  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,050)
1052

>  <Formula> (1,050)
C22H22FN3O2

>  <MolWeight> (1,050)
379.4273832

>  <Cat> (1,050)
S4096

>  <Name> (1,050)
Droperidol

>  <Synonyms> (1,050)
NSC 169874,Dehydrobenzperidol

>  <Target> (1,050)
Dopamine Receptor

>  <Form> (1,050)
free base

>  <CAS> (1,050)
548-73-2

>  <URL> (1,050)
http://selleckchem.com/products/droperidol.html

$$$$
Eprosartan mesylate.cdx
csChFnd80/04182514562D

 35 36  0  0  0  0  0  0  0  0999 V2000
    2.9058    7.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9058    6.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1225    5.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3392    6.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3392    7.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1225    8.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6934    5.7318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5516    8.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7640    7.8367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9057    6.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2799    6.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2853   12.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6934    4.3318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2220    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.4344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 16 18  1  0  0  0  0
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 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
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 23 24  1  0  0  0  0
 24 20  2  0  0  0  0
 13 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
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  7 29  2  0  0  0  0
  7 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  2  0  0  0  0
 32 35  1  0  0  0  0
M  END
>  <Mol_ID> (1,051)
1053

>  <Formula> (1,051)
C24H28N2O7S2

>  <MolWeight> (1,051)
520.61832

>  <Cat> (1,051)
S4102

>  <Name> (1,051)
Eprosartan Mesylate

>  <Synonyms> (1,051)
SKF-108566J

>  <Target> (1,051)
Angiotensin Receptor

>  <Form> (1,051)
Mesylate

>  <CAS> (1,051)
144143-96-4

>  <URL> (1,051)
http://selleckchem.com/products/eprosartan-mesylate.html

$$$$
Esmolol hydrochloride.cdx
csChFnd80/04182514562D

 22 21  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.9049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.9049    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9204    6.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    4.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    7.0049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    8.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    9.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    9.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8065    1.4793    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
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 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,052)
1054

>  <Formula> (1,052)
C16H26ClNO4

>  <MolWeight> (1,052)
331.83494

>  <Cat> (1,052)
S4100

>  <Name> (1,052)
Esmolol HCl

>  <Synonyms> (1,052)
ASL8052

>  <Target> (1,052)
Adrenergic Receptor

>  <Form> (1,052)
Hydrochloride

>  <CAS> (1,052)
81161-17-3

>  <URL> (1,052)
http://selleckchem.com/products/esmolol-hcl.html

$$$$
halobetasol propionate .cdx
csChFnd80/04182514562D

 35 38  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    4.8903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3798    6.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0774    5.0378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0774    7.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4726    7.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
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 12 13  1  0  0  0  0
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 14 10  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
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 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 20 22  1  0  0  0  0
 12 23  1  1  0  0  0
 16 24  1  1  0  0  0
 14 25  1  1  0  0  0
  5 26  1  1  0  0  0
  9 27  1  1  0  0  0
 17 28  1  6  0  0  0
  7 29  1  6  0  0  0
 10 30  1  6  0  0  0
 11 31  1  6  0  0  0
 28 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (1,053)
1055

>  <Formula> (1,053)
C25H31ClF2O5

>  <MolWeight> (1,053)
484.9604464

>  <Cat> (1,053)
S4089

>  <Name> (1,053)
Halobetasol Propionate

>  <Synonyms> (1,053)
BMY-30056, CGP-14458,Ulobetasol propionate

>  <Target> (1,053)
Phospholipase (e.g. PLA)

>  <Form> (1,053)
free base

>  <CAS> (1,053)
66852-54-8

>  <URL> (1,053)
http://selleckchem.com/products/halobetasol-propionate.html

$$$$
ifenprodil tartrate.cdx
csChFnd80/04182514562D

 58 61  0  0  0  0  0  0  0  0999 V2000
    1.2082   11.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   10.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   10.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   11.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   12.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.6972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.9021    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0496   10.5997    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    8.5069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    9.9021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   11.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    8.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0991    8.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    7.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    8.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    9.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7789    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7789    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5665    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9872    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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 50 54  1  6  0  0  0
 53 56  1  6  0  0  0
M  END
>  <Mol_ID> (1,054)
1056

>  <Formula> (1,054)
C46H60N2O10

>  <MolWeight> (1,054)
800.976

>  <Cat> (1,054)
S4091

>  <Name> (1,054)
Ifenprodil Tartrate

>  <Synonyms> (1,054)
N/A

>  <Target> (1,054)
NMDAR

>  <Form> (1,054)
Tartrate

>  <CAS> (1,054)
23210-58-4

>  <URL> (1,054)
http://selleckchem.com/products/ifenprodil-tartrate.html

$$$$
levobetaxolol hydrochloride.cdx
csChFnd80/04182514562D

 23 23  0  0  0  0  0  0  0  0999 V2000
    9.8710    3.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8710    1.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6774    4.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4721    3.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4766    1.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0429    1.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16 23  1  1  0  0  0
M  END
>  <Mol_ID> (1,055)
1057

>  <Formula> (1,055)
C18H30ClNO3

>  <MolWeight> (1,055)
343.8887

>  <Cat> (1,055)
S4085

>  <Name> (1,055)
Levobetaxolol HCl

>  <Synonyms> (1,055)
AL 1577A,(S)-Betaxolol hydrochloride

>  <Target> (1,055)
Adrenergic Receptor

>  <Form> (1,055)
Hydrochloride

>  <CAS> (1,055)
116209-55-3

>  <URL> (1,055)
http://selleckchem.com/products/levobetaxolol-hcl.html

$$$$
lomerizine hydrochloride.cdx
csChFnd80/04182514562D

 36 37  0  0  0  0  0  0  0  0999 V2000
   11.8626    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8626    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6502    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0751    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6502    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0751    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6502    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4378    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2875    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0751    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6502    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0751    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4378    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2875    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.5000   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7124    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   22.4270    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,056)
1058

>  <Formula> (1,056)
C27H32Cl2F2N2O3

>  <MolWeight> (1,056)
541.4573864

>  <Cat> (1,056)
S4084

>  <Name> (1,056)
Lomerizine 2HCl

>  <Synonyms> (1,056)
KB-2796

>  <Target> (1,056)
Calcium Channel

>  <Form> (1,056)
Dihydrochloride

>  <CAS> (1,056)
101477-54-7

>  <URL> (1,056)
http://selleckchem.com/products/lomerizine-hcl.html

$$$$
loxapine succinate.cdx
csChFnd80/04182514562D

 31 33  0  0  0  0  0  0  0  0999 V2000
    4.6231    8.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5070    7.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2043    9.7016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2243    8.3678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2031    5.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8411    7.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3778   10.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6009    9.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3597    7.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9483    5.3311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2357    5.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8691    6.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0186    7.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5748    5.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2046    7.2135    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3344   12.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2247    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0122    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 24 25  1  0  0  0  0
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 25 27  1  0  0  0  0
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 27 30  1  0  0  0  0
 27 31  2  0  0  0  0
M  END
>  <Mol_ID> (1,057)
1059

>  <Formula> (1,057)
C22H24ClN3O5

>  <MolWeight> (1,057)
445.89606

>  <Cat> (1,057)
S4086

>  <Name> (1,057)
Loxapine Succinate

>  <Synonyms> (1,057)
NSC 759578

>  <Target> (1,057)
5-HT Receptor,Dopamine Receptor

>  <Form> (1,057)
Succinate

>  <CAS> (1,057)
27833-64-3

>  <URL> (1,057)
http://selleckchem.com/products/loxapine-succinate.html

$$$$
Pramoxine hydrochloride.cdx
csChFnd80/04182514562D

 22 22  0  0  0  0  0  0  0  0999 V2000
   14.6182    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    2.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    0.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    0.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    2.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    0.0608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.8559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    2.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    2.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989    2.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5072    2.8559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7196    2.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9320    2.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9320    4.2559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7196    4.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5072    4.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  2  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,058)
1060

>  <Formula> (1,058)
C17H28ClNO3

>  <MolWeight> (1,058)
329.86212

>  <Cat> (1,058)
S4092

>  <Name> (1,058)
Pramoxine HCl

>  <Synonyms> (1,058)
Pramocaine hydrochloride

>  <Target> (1,058)
Others

>  <Form> (1,058)
Hydrochloride

>  <CAS> (1,058)
637-58-1

>  <URL> (1,058)
http://selleckchem.com/products/pramoxine-hcl.html

$$$$
Voglibose.cdx
csChFnd80/04182514562D

 18 18  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.1024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6458    2.1024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6458    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.2098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5292    5.2822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3290    5.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7077    5.0391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    1.4024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  1  0  0  0
  8  9  1  0  0  0  0
  1 10  1  6  0  0  0
  3 11  1  6  0  0  0
  2 12  1  1  0  0  0
  4 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,059)
1061

>  <Formula> (1,059)
C10H21NO7

>  <MolWeight> (1,059)
267.27624

>  <Cat> (1,059)
S4101

>  <Name> (1,059)
Voglibose

>  <Synonyms> (1,059)
AO 128

>  <Target> (1,059)
Carbohydrate Metabolism

>  <Form> (1,059)
free base

>  <CAS> (1,059)
83480-29-9

>  <URL> (1,059)
http://selleckchem.com/products/voglibose.html

$$$$
Benzbromarone .cdx
csChFnd80/04182514562D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.8123    2.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4674    2.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6114    1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2683    3.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4674    0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2436    2.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8123    0.2807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0108    1.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6288    4.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3679    4.9310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2436    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7552    0.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5136    3.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0732    5.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8780    3.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4179    5.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3379    4.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7823    2.3232    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.8350    7.0164    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.7218    4.8492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5  7  1  0  0  0  0
  6 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 19  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,060)
1062

>  <Formula> (1,060)
C17H12Br2O3

>  <MolWeight> (1,060)
424.08338

>  <Cat> (1,060)
S4221

>  <Name> (1,060)
Benzbromarone

>  <Synonyms> (1,060)
Desuric

>  <Target> (1,060)
P450 (e.g. CYP17)

>  <Form> (1,060)
free base

>  <CAS> (1,060)
3562-84-3

>  <URL> (1,060)
http://selleckchem.com/products/benzbromarone.html

$$$$
Benzethonium chloride.cdx
csChFnd80/04182514562D

 31 31  0  0  0  0  0  0  0  0999 V2000
    4.4487    5.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    3.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    2.9562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8820    3.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8820    5.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    5.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2363    2.9587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8576    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1362    1.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7575    4.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7575    1.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0945    5.7636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3069    5.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5193    5.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7318    5.0636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9442    5.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1566    5.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3691    5.7636    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   16.5815    5.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4692    6.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2690    6.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7940    5.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0106    5.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2273    5.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2273    7.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0106    7.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7940    7.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5114    1.8148    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,061)
1063

>  <Formula> (1,061)
C27H42ClNO2

>  <MolWeight> (1,061)
448.08088

>  <Cat> (1,061)
S4162

>  <Name> (1,061)
Benzethonium Chloride

>  <Synonyms> (1,061)
N/A

>  <Target> (1,061)
AChR

>  <Form> (1,061)
Chloride

>  <CAS> (1,061)
121-54-0

>  <URL> (1,061)
http://selleckchem.com/products/benzethonium-chloride.html

$$$$
Benzocaine.cdx
csChFnd80/04182514562D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,062)
1064

>  <Formula> (1,062)
C9H11NO2

>  <MolWeight> (1,062)
165.18914

>  <Cat> (1,062)
S4210

>  <Name> (1,062)
Benzocaine

>  <Synonyms> (1,062)
ethyl 4-aminobenzoate

>  <Target> (1,062)
Sodium Channel

>  <Form> (1,062)
Free Base

>  <CAS> (1,062)
94-09-7

>  <URL> (1,062)
http://selleckchem.com/products/benzocaine.html

$$$$
Benzylpenicillin sodium.cdx
csChFnd80/04182514562D

 25 26  0  0  0  0  0  0  0  0999 V2000
    3.1553    8.8185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2122    7.4169    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4321    9.3350    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7934    8.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8842    7.3147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5911    7.0707    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3345    8.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8010   10.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7264    9.6585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9648    6.2932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3277    9.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4127    7.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8136   11.6616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4597    3.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7637    4.7497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9138    2.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2927    2.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4256    0.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7296    1.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2122    6.0380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7269    5.0221    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 24  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  6  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 16 18  1  0  0  0  0
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 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,063)
1065

>  <Formula> (1,063)
C16H17N2NaO4S

>  <MolWeight> (1,063)
356.37195

>  <Cat> (1,063)
S4160

>  <Name> (1,063)
Penicillin G Sodium

>  <Synonyms> (1,063)
Benzylpenicillin Sodium

>  <Target> (1,063)
Antibiotics,Antibiotics for Mammalian Cell Culture,Antibiotics for Plant Cell Culture

>  <Form> (1,063)
Sodium Salt

>  <CAS> (1,063)
69-57-8

>  <URL> (1,063)
http://selleckchem.com/products/benzylpenicillin-sodium.html

$$$$
Bezafibrate .cdx
csChFnd80/04182514562D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    6.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    8.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    9.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    8.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    9.1122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    8.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    7.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4412    7.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2412    9.6246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
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 11 12  1  0  0  0  0
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 13 14  2  0  0  0  0
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 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
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 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
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 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,064)
1066

>  <Formula> (1,064)
C19H20ClNO4

>  <MolWeight> (1,064)
361.8194

>  <Cat> (1,064)
S4159

>  <Name> (1,064)
Bezafibrate

>  <Synonyms> (1,064)
BM 15075

>  <Target> (1,064)
PPAR

>  <Form> (1,064)
free base

>  <CAS> (1,064)
41859-67-0

>  <URL> (1,064)
http://selleckchem.com/products/bezafibrate.html

$$$$
Cysteamine HCl.cdx
csChFnd80/04182514562D

  5  3  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0024    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5143    0.6732    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
M  END
>  <Mol_ID> (1,065)
1067

>  <Formula> (1,065)
C2H8ClNS

>  <MolWeight> (1,065)
113.60962

>  <Cat> (1,065)
S4206

>  <Name> (1,065)
Cysteamine HCl

>  <Synonyms> (1,065)
Mercaptamine

>  <Target> (1,065)
Antioxidant

>  <Form> (1,065)
Hydrochloride

>  <CAS> (1,065)
156-57-0

>  <URL> (1,065)
http://selleckchem.com/products/cysteamine-hcl.html

$$$$
Erythritol.cdx
csChFnd80/04182514562D

  8  7  0  0  0  0  0  0  0  0999 V2000
    3.6928    1.8613    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3969    1.3934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7733    0.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9283    3.2414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3164    2.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1612    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0931    1.4742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,066)
1068

>  <Formula> (1,066)
C4H10O4

>  <MolWeight> (1,066)
122.1198

>  <Cat> (1,066)
S4224

>  <Name> (1,066)
Erythritol

>  <Synonyms> (1,066)
meso-Erythritol

>  <Target> (1,066)
Others

>  <Form> (1,066)
free base

>  <CAS> (1,066)
149-32-6

>  <URL> (1,066)
http://selleckchem.com/products/erythritol.html

$$$$
fidaxomicin.cdx
csChFnd80/04182514562D

 74 77  0  0  0  0  0  0  0  0999 V2000
    7.2536   16.0806    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2536   14.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660   13.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784   14.6806    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6784   16.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8909   13.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033   14.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033   16.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909   16.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CFW   8 B_NG_STER 2
M  CFW  12 B_NG_STER 2
M  END
>  <Mol_ID> (1,067)
1069

>  <Formula> (1,067)
C52H74Cl2O18

>  <MolWeight> (1,067)
1058.03916

>  <Cat> (1,067)
S4227

>  <Name> (1,067)
Fidaxomicin

>  <Synonyms> (1,067)
OPT-80, PAR-101,Dificid

>  <Target> (1,067)
DNA/RNA Synthesis

>  <Form> (1,067)
free base

>  <CAS> (1,067)
873857-62-6

>  <URL> (1,067)
http://selleckchem.com/products/fidaxomicin.html

$$$$
Fluorometholone Acetate.cdx
csChFnd80/04182514562D

 34 37  0  0  0  0  0  0  0  0999 V2000
    4.8201    3.7689    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9999    3.1455    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5753    3.0562    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8437    5.1521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1848    3.8493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9813    1.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6401    1.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3704    3.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9199    5.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2038    5.2322    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5726    3.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8868    0.9899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4505    0.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2044    2.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5113    5.7326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3422    4.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7621    6.3615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1180    7.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8859    5.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7657    7.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1079    8.0662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7247    4.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1709    6.0823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5198    6.5141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3641    2.4657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8201    2.3689    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8969    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8768    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5753    4.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914    5.5144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9999    4.5455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2924    6.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 26  1  6  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  2  0  0  0  0
  7 12  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  6  0  0  0
 15 19  1  1  0  0  0
 15 16  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  2  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
  5 27  1  6  0  0  0
  1 28  1  6  0  0  0
 12 29  1  6  0  0  0
 12 30  1  1  0  0  0
  3 31  1  1  0  0  0
  4 32  1  1  0  0  0
  2 33  1  1  0  0  0
 10 34  1  1  0  0  0
M  END
>  <Mol_ID> (1,068)
1070

>  <Formula> (1,068)
C24H31FO5

>  <MolWeight> (1,068)
418.4983432

>  <Cat> (1,068)
S4228

>  <Name> (1,068)
Fluorometholone Acetate

>  <Synonyms> (1,068)
NSC 47438,Oxylone acetate

>  <Target> (1,068)
Glucocorticoid Receptor

>  <Form> (1,068)
free base

>  <CAS> (1,068)
3801-06-7

>  <URL> (1,068)
http://selleckchem.com/products/fluorometholone-acetate.html

$$$$
Isosorbide.cdx
csChFnd80/04182514562D

 12 13  0  0  0  0  0  0  0  0999 V2000
    1.1287    1.8326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1287    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4602    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2831    1.1326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4602    2.2652    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6146    1.5652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6146    2.9652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2831    3.3979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6401    3.3939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1031    0.0039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7432    0.7452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  5  1  0  0  0  0
  1  9  1  6  0  0  0
  5 10  1  6  0  0  0
  4 11  1  6  0  0  0
  6 12  1  1  0  0  0
M  END
>  <Mol_ID> (1,069)
1071

>  <Formula> (1,069)
C6H10O4

>  <MolWeight> (1,069)
146.1412

>  <Cat> (1,069)
S4204

>  <Name> (1,069)
Isosorbide

>  <Synonyms> (1,069)
D-Isosorbide,Dianhydro-D-glucitol

>  <Target> (1,069)
Others

>  <Form> (1,069)
free base

>  <CAS> (1,069)
652-67-5

>  <URL> (1,069)
http://selleckchem.com/products/isosorbide.html

$$$$
Liothyronine Sodium.cdx
csChFnd80/04182514562D

 24 24  0  0  0  0  0  0  0  0999 V2000
    6.0703    2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8516    1.3981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0703    3.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2832    1.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387    2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2832    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8574    4.2003    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    8.4960    2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2832    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259    1.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387    3.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4960    3.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7090    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    3.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3981    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   10.9217    3.5012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    4.2003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1347    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9217    2.0972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1347    5.6042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3475    3.5012    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.3916    3.5077    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  8 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  1  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,070)
1072

>  <Formula> (1,070)
C15H11I3NNaO4

>  <MolWeight> (1,070)
672.95532

>  <Cat> (1,070)
S4217

>  <Name> (1,070)
Liothyronine Sodium

>  <Synonyms> (1,070)
Cytomel

>  <Target> (1,070)
THR

>  <Form> (1,070)
sodium

>  <CAS> (1,070)
55-06-1

>  <URL> (1,070)
http://selleckchem.com/products/liothyronine-sodium.html

$$$$
mevastatin.cdx
csChFnd80/04182514562D

 29 31  0  0  0  0  0  0  0  0999 V2000
    9.7009    8.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7009    7.0059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4803    9.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4803    6.3003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2739    8.4028    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9073    9.1013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2739    7.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4803    4.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    9.1013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    2.1023    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8539    2.8008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6405    4.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8539    4.1978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2739    2.8008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2739    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4803    0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2739    4.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4803    2.1023    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6405    6.3003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4198    4.1978    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6405    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6405    0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7009    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    4.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4198    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    3.4993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  6  1  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  8  1  6  0  0  0
  7  4  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  1  0  0  0
 18  8  1  0  0  0  0
 11 10  1  0  0  0  0
 13 10  1  0  0  0  0
 15 10  1  0  0  0  0
 10 29  1  1  0  0  0
 11 14  1  6  0  0  0
 23 11  1  0  0  0  0
 12 14  1  0  0  0  0
 20 12  2  0  0  0  0
 22 12  1  0  0  0  0
 16 13  1  0  0  0  0
 21 13  2  0  0  0  0
 15 18  1  1  0  0  0
 19 15  1  0  0  0  0
 16 17  2  0  0  0  0
 17 19  1  0  0  0  0
 19 25  1  1  0  0  0
 24 21  1  0  0  0  0
 26 22  1  0  0  0  0
 22 27  1  1  0  0  0
 23 24  1  0  0  0  0
 28 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,071)
1073

>  <Formula> (1,071)
C23H34O5

>  <MolWeight> (1,071)
390.51306

>  <Cat> (1,071)
S4223

>  <Name> (1,071)
Mevastatin

>  <Synonyms> (1,071)
ML-236B,Compactin

>  <Target> (1,071)
HMG-CoA Reductase

>  <Form> (1,071)
free base

>  <CAS> (1,071)
73573-88-3

>  <URL> (1,071)
http://selleckchem.com/products/mevastatin.html

$$$$
Mexiletine Hydrochloride.cdx
csChFnd80/04182514562D

 14 13  0  0  0  0  0  0  0  0999 V2000
    2.4411    2.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1839    2.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4411    0.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6635    2.7534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1647    4.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1839    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6635    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8822    1.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0855    2.7534    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2848    2.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0855    4.0491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3402    3.8641    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,072)
1074

>  <Formula> (1,072)
C11H18ClNO

>  <MolWeight> (1,072)
215.71972

>  <Cat> (1,072)
S4225

>  <Name> (1,072)
Mexiletine HCl

>  <Synonyms> (1,072)
KO1173,Mexitil

>  <Target> (1,072)
Sodium Channel

>  <Form> (1,072)
Hydrochloride

>  <CAS> (1,072)
5370-01-4

>  <URL> (1,072)
http://selleckchem.com/products/mexiletine-hcl.html

$$$$
Oxaprozin.cdx
csChFnd80/04182514562D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.1722    5.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8722    3.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2416    4.1235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3879    5.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1089    6.0853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    5.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3047    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5961    6.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8044    5.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0126    6.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9124    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3429    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1658    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5582    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1276    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    6.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    6.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    4.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    4.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2208    5.5159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0126    7.6086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  7  1  0  0  0  0
  6 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20  6  1  0  0  0  0
 10 21  2  0  0  0  0
 10 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,073)
1075

>  <Formula> (1,073)
C18H15NO3

>  <MolWeight> (1,073)
293.3166

>  <Cat> (1,073)
S4230

>  <Name> (1,073)
Oxaprozin

>  <Synonyms> (1,073)
WY-21743,nsc 310839

>  <Target> (1,073)
COX

>  <Form> (1,073)
free base

>  <CAS> (1,073)
21256-18-8

>  <URL> (1,073)
http://selleckchem.com/products/oxaprozin.html

$$$$
Oxybuprocaine HCl.cdx
csChFnd80/04182514562D

 23 22  0  0  0  0  0  0  0  0999 V2000
    4.2137    7.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4684    6.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5449    8.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6087    7.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0687    6.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1403    8.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2632    5.9384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3206    8.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3997    7.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3568    4.8493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6631    5.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0256    3.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3321    4.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2994    2.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7318    4.6582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9682    1.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4771    5.8381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4197    3.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2421    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8626    5.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8147    3.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3971    1.3235    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,074)
1076

>  <Formula> (1,074)
C17H29ClN2O3

>  <MolWeight> (1,074)
344.87676

>  <Cat> (1,074)
S4229

>  <Name> (1,074)
Oxybuprocaine HCl

>  <Synonyms> (1,074)
oxybuprocaine hydrochloride

>  <Target> (1,074)
Sodium Channel

>  <Form> (1,074)
Hydrochloride

>  <CAS> (1,074)
5987-82-6

>  <URL> (1,074)
http://selleckchem.com/products/oxybuprocaine-hcl.html

$$$$
pheniramine maleate .cdx
csChFnd80/04182514562D

 26 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7333    4.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9457    5.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5251    5.2330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7333    3.1403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1540    4.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1540    3.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3622    2.4451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9457    2.4451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
>  <Mol_ID> (1,075)
1077

>  <Formula> (1,075)
C20H24N2O4

>  <MolWeight> (1,075)
356.41556

>  <Cat> (1,075)
S4045

>  <Name> (1,075)
Pheniramine Maleate

>  <Synonyms> (1,075)
N/A

>  <Target> (1,075)
Histamine Receptor

>  <Form> (1,075)
Maleate

>  <CAS> (1,075)
132-20-7

>  <URL> (1,075)
http://selleckchem.com/products/pheniramine-maleate.html

$$$$
Pilocarpine HCl.cdx
csChFnd80/04182514562D

 16 16  0  0  0  0  0  0  0  0999 V2000
    2.1810    3.5554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1070    2.1574    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3437    4.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8703    4.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7427    1.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1823    1.2837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5905    3.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2488    0.4906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8506    4.2846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7887    2.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8319    3.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0858    5.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1766    2.0398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0817    6.4521    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
>  <Mol_ID> (1,076)
1078

>  <Formula> (1,076)
C11H17ClN2O2

>  <MolWeight> (1,076)
244.71788

>  <Cat> (1,076)
S4231

>  <Name> (1,076)
Pilocarpine HCl

>  <Synonyms> (1,076)
NSC 5746 HCl

>  <Target> (1,076)
AChR

>  <Form> (1,076)
Hydrochloride

>  <CAS> (1,076)
54-71-7

>  <URL> (1,076)
http://selleckchem.com/products/pilocarpine-hcl.html

$$$$
Piperacillin Sodium.cdx
csChFnd80/04182514562D

 37 39  0  0  0  0  0  0  0  0999 V2000
    8.6817    4.6051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6817    3.2053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2498    4.6051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0624    5.0161    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.0624    2.7366    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2498    3.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0168    5.2795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8779    3.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0624    1.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2481    2.2037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8289    4.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8024    2.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8924    4.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8937    0.5597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3081    0.6754    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6217    5.2795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8289    3.2248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3824    4.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6217    6.6922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3824    3.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1687    5.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    7.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1687    2.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    8.7727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0746    7.0903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0039    9.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6217    9.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0168   10.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1919    8.7342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025   10.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482   11.5661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1919   11.5852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8289   12.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9270   13.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5122    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  1  0  0  0
  3  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  6  0  0  0
  5  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  1  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 22 26  2  0  0  0  0
 23 27  2  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 34  2  0  0  0  0
 32 33  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (1,077)
1079

>  <Formula> (1,077)
C23H26N5NaO7S

>  <MolWeight> (1,077)
539.53661

>  <Cat> (1,077)
S4222

>  <Name> (1,077)
Piperacillin Sodium

>  <Synonyms> (1,077)
CL227193,Pipracil

>  <Target> (1,077)
Antibiotics

>  <Form> (1,077)
Sodium Salt

>  <CAS> (1,077)
59703-84-3

>  <URL> (1,077)
http://selleckchem.com/products/piperacillin-sodium.html

$$$$
Tolperisone HCl.cdx
csChFnd80/04182514562D

 19 19  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.8517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.1542    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    8.2469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.8517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.1542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    6.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1763    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,078)
1080

>  <Formula> (1,078)
C16H24ClNO

>  <MolWeight> (1,078)
281.82086

>  <Cat> (1,078)
S4200

>  <Name> (1,078)
Tolperisone HCl

>  <Synonyms> (1,078)
N/A

>  <Target> (1,078)
Sodium Channel

>  <Form> (1,078)
Hydrochloride

>  <CAS> (1,078)
3644-61-9

>  <URL> (1,078)
http://selleckchem.com/products/tolperisone-hcl.html

$$$$
Prucalopride succinat.cdx
csChFnd80/04182514562D

 33 34  0  0  0  0  0  0  0  0999 V2000
    4.8497    8.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.3039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.4039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.8039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.7039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1768    1.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3095    0.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4421    1.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0094    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6094    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7093    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0093    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6094    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9094    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5094    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8094    4.8498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8093    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6093    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3094    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7094    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4094    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7093    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3094    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2094    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5094    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1094    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4094    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0094    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7093    6.0623    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.1094    3.6374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 13 17  2  0  0  0  0
 12 14  2  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 17 18  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 29 30  1  0  0  0  0
 21 27  1  0  0  0  0
 20 24  1  0  0  0  0
 15 32  1  0  0  0  0
 14 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,079)
1081

>  <Formula> (1,079)
C22H32ClN3O7

>  <MolWeight> (1,079)
485.95838

>  <Cat> (1,079)
S4247

>  <Name> (1,079)
Prucalopride Succinate

>  <Synonyms> (1,079)
R-108512

>  <Target> (1,079)
5-HT Receptor

>  <Form> (1,079)
Succinat

>  <CAS> (1,079)
179474-85-2

>  <URL> (1,079)
http://selleckchem.com/products/prucalopride-succinat.html

$$$$
Bromfenac sodium.cdx
csChFnd80/04182514562D

 21 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.0685    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.8500    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1502    2.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1502    4.8498    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.9502    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3500    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0500    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9502    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4500    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1502    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4502    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1502    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5500    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2502    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5500    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1502    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2502    6.0623    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.0502    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  2  0  0  0  0
  3  6  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 12 19  2  0  0  0  0
 16 20  1  0  0  0  0
  8 12  1  0  0  0  0
  7 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,080)
1082

>  <Formula> (1,080)
C15H11BrNNaO3

>  <MolWeight> (1,080)
356.14651

>  <Cat> (1,080)
S4248

>  <Name> (1,080)
Bromfenac Sodium

>  <Synonyms> (1,080)
AHR 10282R,Bromsite,Bromday,Prolensa,Xibrom

>  <Target> (1,080)
COX

>  <Form> (1,080)
Sodium Salt

>  <CAS> (1,080)
91714-93-1

>  <URL> (1,080)
http://selleckchem.com/products/bromfenac-sodium.html

$$$$
S4246.cdx
csChFnd80/04182514562D

 12 11  0  0  0  0  0  0  0  0999 V2000
    2.5079    5.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2853    4.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2649    3.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4670    2.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6895    2.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7100    4.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9325    5.0752    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3323    5.0548    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6501    6.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5344    4.3371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4896    2.3333    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  7  1  0  0  0  0
  8 10  1  1  0  0  0
A   12
relative stereochemistry
M  END
>  <Mol_ID> (1,081)
1083

>  <Formula> (1,081)
C9H12ClNR

>  <MolWeight> (1,081)
169.65128

>  <Cat> (1,081)
S4246

>  <Name> (1,081)
Tranylcypromine (2-PCPA) HCl

>  <Synonyms> (1,081)
SKF-385 HCl, Parnate,2-PCPA

>  <Target> (1,081)
MAO

>  <Form> (1,081)
Hydrochloride

>  <CAS> (1,081)
1986-47-6

>  <URL> (1,081)
http://selleckchem.com/products/tranylcypromine-2-pcpa-hcl.html

$$$$
Epinastine HCl.cdx
csChFnd80/04182514562D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.5193    3.9909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8934    3.6741    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4917    2.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8842    1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5193    0.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3992    5.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813    5.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5934    4.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6730    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0691    0.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6764    1.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8878    2.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    3.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    1.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1867    6.0943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1867    7.4943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9744    8.1943    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1  8  1  0  0  0  0
  2 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  3 14  2  0  0  0  0
  4 11  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
  6 18  2  0  0  0  0
  7 15  2  0  0  0  0
  8 19  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,082)
1084

>  <Formula> (1,082)
C16H16ClN3

>  <MolWeight> (1,082)
285.77134

>  <Cat> (1,082)
S4253

>  <Name> (1,082)
Epinastine HCl

>  <Synonyms> (1,082)
WAL-801CL HCl

>  <Target> (1,082)
Histamine Receptor

>  <Form> (1,082)
Hydrochloride

>  <CAS> (1,082)
108929-04-0

>  <URL> (1,082)
http://selleckchem.com/products/epinastine-hcl.html

$$$$
HA14-1.cdx
csChFnd80/04182514562D

 26 27  0  0  0  0  0  0  0  0999 V2000
    1.2124    5.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    5.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0791    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    5.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    6.3098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5024    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    6.3073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    4.2024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0748    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4375    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2251    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0127    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.7976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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 18 19  1  6  0  0  0
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 21 25  2  0  0  0  0
  7 26  1  1  0  0  0
 19 20  3  0  0  0  0
M  END
>  <Mol_ID> (1,083)
1085

>  <Formula> (1,083)
C17H17BrN2O5

>  <MolWeight> (1,083)
409.23128

>  <Cat> (1,083)
S1071

>  <Name> (1,083)
HA14-1

>  <Synonyms> (1,083)
N/A

>  <Target> (1,083)
Bcl-2

>  <Form> (1,083)
free base

>  <CAS> (1,083)
65673-63-4

>  <URL> (1,083)
http://selleckchem.com/products/HA14-1.html

$$$$
Latrepirdine.cdx
csChFnd80/04182514562D

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   12.0379    7.6833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1705    8.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7379    9.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3378    9.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4013   10.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5992    9.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.9777   11.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 15 17  1  0  0  0  0
  1 14  1  0  0  0  0
  6 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,084)
1086

>  <Formula> (1,084)
C21H27Cl2N3

>  <MolWeight> (1,084)
392.36518

>  <Cat> (1,084)
S1245

>  <Name> (1,084)
Latrepirdine 2HCl

>  <Synonyms> (1,084)
N/A

>  <Target> (1,084)
5-HT Receptor,GluR,Histamine Receptor

>  <Form> (1,084)
Dihydrochloride

>  <CAS> (1,084)
97657-92-6

>  <URL> (1,084)
http://selleckchem.com/products/Dimebon.html

$$$$
Bazedoxifene acetate.cdx
csChFnd80/04182514562D

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    5.7580    7.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3373    6.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5144    7.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 35 29  1  0  0  0  0
 36 37  1  0  0  0  0
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 37 39  2  0  0  0  0
M  END
>  <Mol_ID> (1,085)
1087

>  <Formula> (1,085)
C32H38N2O5

>  <MolWeight> (1,085)
530.65452

>  <Cat> (1,085)
S2167

>  <Name> (1,085)
Bazedoxifene (TSE-424) acetate

>  <Synonyms> (1,085)
WAY-140424,TSE-424 acetate

>  <Target> (1,085)
Estrogen/progestogen Receptor

>  <Form> (1,085)
Acetate

>  <CAS> (1,085)
198481-33-3

>  <URL> (1,085)
http://selleckchem.com/products/Bazedoxifene-acetate.html

$$$$
Daidzin.cdx
csChFnd80/04182514562D

 30 33  0  0  0  0  0  0  0  0999 V2000
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4828    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14 29  1  1  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,086)
1088

>  <Formula> (1,086)
C21H20O9

>  <MolWeight> (1,086)
416.3781

>  <Cat> (1,086)
S2289

>  <Name> (1,086)
Daidzin

>  <Synonyms> (1,086)
Daidzoside, Daidzein 7-O-glucoside, Daidzein 7-glucoside

>  <Target> (1,086)
Dehydrogenase

>  <Form> (1,086)
Free Base

>  <CAS> (1,086)
552-66-9

>  <URL> (1,086)
http://selleckchem.com/products/Daidzin.html

$$$$
OC000459.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (1,087)
1089

>  <Formula> (1,087)
C21H17FN2O2

>  <MolWeight> (1,087)
348.3702832

>  <Cat> (1,087)
S2822

>  <Name> (1,087)
OC000459

>  <Synonyms> (1,087)
N/A

>  <Target> (1,087)
GPR

>  <Form> (1,087)
free base

>  <CAS> (1,087)
851723-84-7, 950688-14-9 (sodium salt)

>  <URL> (1,087)
http://selleckchem.com/products/oc000459.html

$$$$
Verapamil HCl.cdx
csChFnd80/04182514562D

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   21.2469    3.4392    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   16.9910    4.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 19 20  3  0  0  0  0
M  END
>  <Mol_ID> (1,088)
1090

>  <Formula> (1,088)
C27H39ClN2O4

>  <MolWeight> (1,088)
491.06256

>  <Cat> (1,088)
S4202

>  <Name> (1,088)
Verapamil (CP-16533-1) HCl

>  <Synonyms> (1,088)
(¡À)-Verapamil hydrochloride

>  <Target> (1,088)
Calcium Channel,P450 (e.g. CYP17),P-gp

>  <Form> (1,088)
Hydrochloride

>  <CAS> (1,088)
152-11-4

>  <URL> (1,088)
http://selleckchem.com/products/verapami-hcl.html

$$$$
VX-745.cdx
csChFnd80/04182514562D

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    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  7  1  0  0  0  0
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  5  9  1  0  0  0  0
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M  END
>  <Mol_ID> (1,089)
1091

>  <Formula> (1,089)
C19H9Cl2F2N3OS

>  <MolWeight> (1,089)
436.2620664

>  <Cat> (1,089)
S1458

>  <Name> (1,089)
Neflamapimod (VX-745)

>  <Synonyms> (1,089)
N/A

>  <Target> (1,089)
p38 MAPK

>  <Form> (1,089)
free base

>  <CAS> (1,089)
209410-46-8

>  <URL> (1,089)
http://selleckchem.com/products/VX-745.html

$$$$
untitled.cdx
csChFnd80/04182514562D

 23 26  0  0  0  0  0  0  0  0999 V2000
    4.2572    1.2898    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 16  9  1  0  0  0  0
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  5  8  1  1  0  0  0
  1 23  1  6  0  0  0
  2 22  1  6  0  0  0
M  END
>  <Mol_ID> (1,090)
1092

>  <Formula> (1,090)
C13H16N6O4

>  <MolWeight> (1,090)
320.30394

>  <Cat> (1,090)
S1117

>  <Name> (1,090)
Triciribine (NSC 154020)

>  <Synonyms> (1,090)
VD-0002, vqd-002, API-2, TCN

>  <Target> (1,090)
Akt,DNA/RNA Synthesis,HIV

>  <Form> (1,090)
free base

>  <CAS> (1,090)
35943-35-2

>  <URL> (1,090)
http://selleckchem.com/products/Triciribine.html

$$$$
quinacrine dihydrochloride.cdx
csChFnd80/04182514562D

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    9.0535    2.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,091)
1093

>  <Formula> (1,091)
C23H32Cl3N3O

>  <MolWeight> (1,091)
472.87868

>  <Cat> (1,091)
S4255

>  <Name> (1,091)
Quinacrine 2HCl

>  <Synonyms> (1,091)
Quinacrine dihydrochloride

>  <Target> (1,091)
Phospholipase (e.g. PLA)

>  <Form> (1,091)
Dihydrochloride

>  <CAS> (1,091)
69-05-6

>  <URL> (1,091)
http://selleckchem.com/products/quinacrine-2hcl.html

$$$$
oxethazaine.cdx
csChFnd80/04182514562D

 34 35  0  0  0  0  0  0  0  0999 V2000
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1094

>  <Formula> (1,092)
C28H41N3O3

>  <MolWeight> (1,092)
467.64344

>  <Cat> (1,092)
S4343

>  <Name> (1,092)
Oxethazaine

>  <Synonyms> (1,092)
Oxethacaine

>  <Target> (1,092)
Others

>  <Form> (1,092)
free base

>  <CAS> (1,092)
126-27-2

>  <URL> (1,092)
http://selleckchem.com/products/oxethazaine.html

$$$$
(S)-(+)-FLURBIPROFEN.cdx
csChFnd80/04182514562D

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1095

>  <Formula> (1,093)
C15H13FO2

>  <MolWeight> (1,093)
244.2609232

>  <Cat> (1,093)
S1679

>  <Name> (1,093)
Flurbiprofen

>  <Synonyms> (1,093)
N/A

>  <Target> (1,093)
Immunology & Inflammation related

>  <Form> (1,093)
free base

>  <CAS> (1,093)
5104-49-4

>  <URL> (1,093)
http://selleckchem.com/products/Flurbiprofen(Ansaid).html

$$$$
Chlorpheniramine Maleate.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (1,094)
1096

>  <Formula> (1,094)
C20H23ClN2O4

>  <MolWeight> (1,094)
390.86062

>  <Cat> (1,094)
S1816

>  <Name> (1,094)
Chlorpheniramine Maleate

>  <Synonyms> (1,094)
NCI-C55265

>  <Target> (1,094)
Histamine Receptor

>  <Form> (1,094)
Maleate

>  <CAS> (1,094)
113-92-8

>  <URL> (1,094)
http://selleckchem.com/products/Chlorpheniramine-maleate.html

$$$$
Emtricitabine.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (1,095)
1097

>  <Formula> (1,095)
C8H10FN3O3S

>  <MolWeight> (1,095)
247.2467032

>  <Cat> (1,095)
S1704

>  <Name> (1,095)
Emtricitabine (BW 1592)

>  <Synonyms> (1,095)
FTC, BW1592

>  <Target> (1,095)
HBV,HIV,Reverse Transcriptase

>  <Form> (1,095)
free base

>  <CAS> (1,095)
143491-57-0

>  <URL> (1,095)
http://selleckchem.com/products/Emtricitabine.html

$$$$
Idoxuridine.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (1,096)
1098

>  <Formula> (1,096)
C9H11IN2O5

>  <MolWeight> (1,096)
354.09851

>  <Cat> (1,096)
S1883

>  <Name> (1,096)
Idoxuridine

>  <Synonyms> (1,096)
NSC 39661, SKF 14287,5-Iodo-2¡ä-deoxyuridine,5-IUdR,IdUrd

>  <Target> (1,096)
Antiviral

>  <Form> (1,096)
free base

>  <CAS> (1,096)
54-42-2

>  <URL> (1,096)
http://selleckchem.com/products/idoxuridine.html

$$$$
Lubiprostone.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (1,097)
1099

>  <Formula> (1,097)
C20H32F2O5

>  <MolWeight> (1,097)
390.4618864

>  <Cat> (1,097)
S1675

>  <Name> (1,097)
Lubiprostone

>  <Synonyms> (1,097)
RU 0211,SPI-0211

>  <Target> (1,097)
Chloride Channel

>  <Form> (1,097)
Free Base

>  <CAS> (1,097)
136790-76-6

>  <URL> (1,097)
http://selleckchem.com/products/Lubiprostone(Amitiza).html

$$$$
Mitotane.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (1,098)
1100

>  <Formula> (1,098)
C14H10Cl4

>  <MolWeight> (1,098)
320.0412

>  <Cat> (1,098)
S1732

>  <Name> (1,098)
Mitotane

>  <Synonyms> (1,098)
NCI-C04933

>  <Target> (1,098)
Others

>  <Form> (1,098)
free base

>  <CAS> (1,098)
53-19-0

>  <URL> (1,098)
http://selleckchem.com/products/Mitotane(Lysodren).html

$$$$
Nisoldipine.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (1,099)
1101

>  <Formula> (1,099)
C20H24N2O6

>  <MolWeight> (1,099)
388.41436

>  <Cat> (1,099)
S1748

>  <Name> (1,099)
Nisoldipine

>  <Synonyms> (1,099)
BAY K 5552

>  <Target> (1,099)
Calcium Channel

>  <Form> (1,099)
free base

>  <CAS> (1,099)
63675-72-9

>  <URL> (1,099)
http://selleckchem.com/products/Nisoldipine(Sular).html

$$$$
METI-DERM (prednisolone).cdx
csChFnd80/04182514562D

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>  <Mol_ID> (1,100)
1102

>  <Formula> (1,100)
C21H28O5

>  <MolWeight> (1,100)
360.44402

>  <Cat> (1,100)
S1737

>  <Name> (1,100)
Prednisolone (NSC-9900)

>  <Synonyms> (1,100)
NSC-9900

>  <Target> (1,100)
Glucocorticoid Receptor,Immunology & Inflammation related

>  <Form> (1,100)
Free Base

>  <CAS> (1,100)
50-24-8

>  <URL> (1,100)
http://selleckchem.com/products/Prednisolone(Hydroretrocortine).html

$$$$
Rifabutin.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (1,101)
1103

>  <Formula> (1,101)
C46H62N4O11

>  <MolWeight> (1,101)
847.00468

>  <Cat> (1,101)
S1741

>  <Name> (1,101)
Rifabutin (LM427)

>  <Synonyms> (1,101)
LM427, Ansamycin

>  <Target> (1,101)
Antibiotics,Antineoplastic and Immunosuppressive Antibiotics,Bacterial

>  <Form> (1,101)
free base

>  <CAS> (1,101)
72559-06-9

>  <URL> (1,101)
http://selleckchem.com/products/Rifabutin(Mycobutin).html

$$$$
Rifampin.cdx
csChFnd80/04182514562D

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M  CFW  18 B_NG_STER 2
M  END
>  <Mol_ID> (1,102)
1104

>  <Formula> (1,102)
C43H58N4O12

>  <MolWeight> (1,102)
822.94022

>  <Cat> (1,102)
S1764

>  <Name> (1,102)
Rifampin (NSC-113926)

>  <Synonyms> (1,102)
Rimactane, Rifampicin,NSC-113926

>  <Target> (1,102)
Antibiotics for Plant Cell Culture,Antineoplastic and Immunosuppressive Antibiotics,DNA/RNA Synthesis,Selection Antibiotics for Transfected Cell

>  <Form> (1,102)
free base

>  <CAS> (1,102)
13292-46-1

>  <URL> (1,102)
http://selleckchem.com/products/Rifampin(Rifadin).html

$$$$
Rifapentine.cdx
csChFnd80/04182514562D

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M  CFW  18 B_NG_STER 2
M  END
>  <Mol_ID> (1,103)
1105

>  <Formula> (1,103)
C47H64N4O12

>  <MolWeight> (1,103)
877.03066

>  <Cat> (1,103)
S1760

>  <Name> (1,103)
Rifapentine

>  <Synonyms> (1,103)
MDL473

>  <Target> (1,103)
DNA/RNA Synthesis

>  <Form> (1,103)
free base

>  <CAS> (1,103)
61379-65-5

>  <URL> (1,103)
http://selleckchem.com/products/Rifapentine(Priftin).html

$$$$
spironolactone.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (1,104)
1106

>  <Formula> (1,104)
C24H32O4S

>  <MolWeight> (1,104)
416.57348

>  <Cat> (1,104)
S4054

>  <Name> (1,104)
Spironolactone

>  <Synonyms> (1,104)
N/A

>  <Target> (1,104)
Androgen Receptor

>  <Form> (1,104)
free base

>  <CAS> (1,104)
52-01-7

>  <URL> (1,104)
http://selleckchem.com/products/spironolactone.html

$$$$
Terbinafine.cdx
csChFnd80/04182514562D

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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (1,105)
1107

>  <Formula> (1,105)
C21H25N

>  <MolWeight> (1,105)
291.4299

>  <Cat> (1,105)
S1725

>  <Name> (1,105)
Terbinafine

>  <Synonyms> (1,105)
SF 86-327,TDT 067

>  <Target> (1,105)
Fungal

>  <Form> (1,105)
Free Base

>  <CAS> (1,105)
91161-71-6

>  <URL> (1,105)
http://selleckchem.com/products/Terbinafine(Lamisil).html

$$$$
Brimonidine Tartrate.cdx
csChFnd80/04182514562D

 27 28  0  0  0  0  0  0  0  0999 V2000
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 10  5  2  0  0  0  0
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 10  9  1  0  0  0  0
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M  END
>  <Mol_ID> (1,106)
1108

>  <Formula> (1,106)
C15H16BrN5O6

>  <MolWeight> (1,106)
442.22144

>  <Cat> (1,106)
S4266

>  <Name> (1,106)
Brimonidine Tartrate

>  <Synonyms> (1,106)
UK 1434 Tartrate

>  <Target> (1,106)
Adrenergic Receptor

>  <Form> (1,106)
Tartrate

>  <CAS> (1,106)
70359-46-5

>  <URL> (1,106)
http://selleckchem.com/products/brimonidine-tartrate.html

$$$$
Buspirone hydrochloride.cdx
csChFnd80/04182514562D

 29 31  0  0  0  0  0  0  0  0999 V2000
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 20  1  0  0  0  0
 22 27  2  0  0  0  0
 18 28  2  0  0  0  0
M  END
>  <Mol_ID> (1,107)
1109

>  <Formula> (1,107)
C21H32ClN5O2

>  <MolWeight> (1,107)
421.96408

>  <Cat> (1,107)
S4256

>  <Name> (1,107)
Buspirone HCl

>  <Synonyms> (1,107)
Buspirone hydrochloride

>  <Target> (1,107)
5-HT Receptor

>  <Form> (1,107)
Hydrochloride

>  <CAS> (1,107)
33386-08-2

>  <URL> (1,107)
http://selleckchem.com/products/buspirone-hcl.html

$$$$
Diacerein.cdx
csChFnd80/04182514562D

 27 29  0  0  0  0  0  0  0  0999 V2000
    6.0538    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4165    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2082    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4744    7.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
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  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
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  7 19  2  0  0  0  0
 10 20  2  0  0  0  0
  6 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
  4 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
M  END
>  <Mol_ID> (1,108)
1110

>  <Formula> (1,108)
C19H12O8

>  <MolWeight> (1,108)
368.29378

>  <Cat> (1,108)
S4267

>  <Name> (1,108)
Diacerein

>  <Synonyms> (1,108)
N/A

>  <Target> (1,108)
Interleukins

>  <Form> (1,108)
free base

>  <CAS> (1,108)
13739-02-1

>  <URL> (1,108)
http://selleckchem.com/products/diacerein.html

$$$$
RAPAFLO (silodosin).cdx
csChFnd80/04182514562D

 35 37  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.1076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.5124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8355    2.2024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1455    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.4076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.1076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    7.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    5.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    6.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    7.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    8.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    7.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    9.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077   10.3027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242   10.3027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6599    5.6774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4828    6.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6599    7.9426    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0910    9.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4433    9.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8044   10.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1520   11.3405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  6  0  0  0
 17 18  1  0  0  0  0
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 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 22 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 23  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (1,109)
1111

>  <Formula> (1,109)
C25H32F3N3O4

>  <MolWeight> (1,109)
495.5344896

>  <Cat> (1,109)
S1613

>  <Name> (1,109)
Silodosin

>  <Synonyms> (1,109)
KAD 3213, KMD 3213

>  <Target> (1,109)
Adrenergic Receptor

>  <Form> (1,109)
free base

>  <CAS> (1,109)
160970-54-7

>  <URL> (1,109)
http://selleckchem.com/products/Silodosin(Rapaflo).html

$$$$
Sofosbuvir(PSI-7977).cdx
csChFnd80/04182514562D

 36 38  0  0  0  0  0  0  0  0999 V2000
   10.9195    4.7638    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2263    3.3978    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6202    3.2674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1749    4.5529    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1238    5.4776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6341    5.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5110    4.4826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2256    5.0373    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    6.1025    4.2015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2256    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8170    4.7562    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6939    3.9203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4085    4.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.7924    7.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8025    6.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 25  1  6  0  0  0
  4 26  1  1  0  0  0
 26 27  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 27 32  2  0  0  0  0
 29 33  2  0  0  0  0
  3 34  1  1  0  0  0
  3 35  1  6  0  0  0
  8 36  2  0  0  0  0
M  END
>  <Mol_ID> (1,110)
1112

>  <Formula> (1,110)
C22H29FN3O9P

>  <MolWeight> (1,110)
529.4525242

>  <Cat> (1,110)
S2794

>  <Name> (1,110)
Sofosbuvir (GS-7977)

>  <Synonyms> (1,110)
PSI-7977

>  <Target> (1,110)
DNA/RNA Synthesis,HCV Protease

>  <Form> (1,110)
free base

>  <CAS> (1,110)
1190307-88-0

>  <URL> (1,110)
http://selleckchem.com/products/psi-7977-gs-7977.html

$$$$
Efaproxiral sodium.cdx
csChFnd80/04182514562D

 26 26  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
M  END
>  <Mol_ID> (1,111)
1113

>  <Formula> (1,111)
C20H22NNaO4

>  <MolWeight> (1,111)
363.38275

>  <Cat> (1,111)
S4263

>  <Name> (1,111)
Efaproxiral Sodium

>  <Synonyms> (1,111)
RSR13 Sodium

>  <Target> (1,111)
ROS

>  <Form> (1,111)
Sodium salt

>  <CAS> (1,111)
170787-99-2

>  <URL> (1,111)
http://selleckchem.com/products/efaproxiral-sodium.html

$$$$
Flufenamic acid.cdx
csChFnd80/04182514562D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7870    4.0124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1870    1.5876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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 17 20  1  0  0  0  0
 13 17  1  0  0  0  0
 10 11  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,112)
1114

>  <Formula> (1,112)
C14H10F3NO2

>  <MolWeight> (1,112)
281.2299096

>  <Cat> (1,112)
S4268

>  <Name> (1,112)
Flufenamic acid

>  <Synonyms> (1,112)
N/A

>  <Target> (1,112)
Immunology & Inflammation related

>  <Form> (1,112)
free base

>  <CAS> (1,112)
530-78-9

>  <URL> (1,112)
http://selleckchem.com/products/flufenamic-acid.html

$$$$
Luliconazole.cdx
csChFnd80/04182514562D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.6009    4.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8134    3.7486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3931    3.7538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6123    5.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1854    4.3041    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9964    2.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2027    4.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3931    2.3538    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4202    6.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0699    3.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3300    2.0393    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4665    3.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5585    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.2495    2.1755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0801    4.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7586    0.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6847    2.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6937    5.8528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8855    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0789    0.7808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 10 11  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  3  0  0  0  0
 17 20  2  0  0  0  0
 18 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,113)
1115

>  <Formula> (1,113)
C14H9Cl2N3S2

>  <MolWeight> (1,113)
354.27736

>  <Cat> (1,113)
S4258

>  <Name> (1,113)
Luliconazole

>  <Synonyms> (1,113)
NND 502

>  <Target> (1,113)
Fungal

>  <Form> (1,113)
free base

>  <CAS> (1,113)
187164-19-8

>  <URL> (1,113)
http://selleckchem.com/products/luliconazole.html

$$$$
Nicaraven.cdx
csChFnd80/04182514562D

 21 22  0  0  0  0  0  0  0  0999 V2000
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
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 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
>  <Mol_ID> (1,114)
1116

>  <Formula> (1,114)
C15H16N4O2

>  <MolWeight> (1,114)
284.31314

>  <Cat> (1,114)
S4265

>  <Name> (1,114)
Nicaraven

>  <Synonyms> (1,114)
N/A

>  <Target> (1,114)
Others

>  <Form> (1,114)
free base

>  <CAS> (1,114)
79455-30-4

>  <URL> (1,114)
http://selleckchem.com/products/nicaraven.html

$$$$
Tamibarotene.cdx
csChFnd80/04182514562D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1123    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3125    4.9449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1123    4.9449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.8725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.7725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    3.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    5.9725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
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  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
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  6 14  1  0  0  0  0
  7 12  1  0  0  0  0
 10 11  1  0  0  0  0
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 15 16  1  0  0  0  0
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 17 20  2  0  0  0  0
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 22 23  2  0  0  0  0
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 24 26  2  0  0  0  0
M  END
>  <Mol_ID> (1,115)
1117

>  <Formula> (1,115)
C22H25NO3

>  <MolWeight> (1,115)
351.4388

>  <Cat> (1,115)
S4260

>  <Name> (1,115)
Tamibarotene

>  <Synonyms> (1,115)
Am 80

>  <Target> (1,115)
Retinoid Receptor

>  <Form> (1,115)
free base

>  <CAS> (1,115)
94497-51-5

>  <URL> (1,115)
http://selleckchem.com/products/tamibarotene.html

$$$$
Vilazodone Hydrochloride.cdx
csChFnd80/04182514562D

 34 37  0  0  0  0  0  0  0  0999 V2000
    2.3719    6.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    5.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1948    4.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6630    7.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    4.2666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    3.8339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5948    4.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6226    8.4054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911    7.9727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2948    3.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.5230    4.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 26 27  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
M  END
>  <Mol_ID> (1,116)
1118

>  <Formula> (1,116)
C26H28ClN5O2

>  <MolWeight> (1,116)
477.98582

>  <Cat> (1,116)
S4259

>  <Name> (1,116)
Vilazodone HCl

>  <Synonyms> (1,116)
EMD68843,SB659746A

>  <Target> (1,116)
5-HT Receptor,Serotonin Transporter

>  <Form> (1,116)
Hydrochloride

>  <CAS> (1,116)
163521-08-2

>  <URL> (1,116)
http://selleckchem.com/products/vilazodone-hcl.html

$$$$
TELAPREVIR (VX-950).cdx
csChFnd80/04182514562D

 51 55  0  0  0  0  0  0  0  0999 V2000
    6.1097    3.4927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
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 48 43  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
M  END
>  <Mol_ID> (1,117)
1119

>  <Formula> (1,117)
C36H53N7O6

>  <MolWeight> (1,117)
679.84932

>  <Cat> (1,117)
S1538

>  <Name> (1,117)
Telaprevir (VX-950)

>  <Synonyms> (1,117)
LY-570310, MP-424,VX-950

>  <Target> (1,117)
COVID-19,HCV Protease

>  <Form> (1,117)
free base

>  <CAS> (1,117)
402957-28-2

>  <URL> (1,117)
http://selleckchem.com/products/Telaprevir(VX-950).html

$$$$
Doxycycline hyclate.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (1,118)
1120

>  <Formula> (1,118)
C46H58Cl2N4O18

>  <MolWeight> (1,118)
1025.87472

>  <Cat> (1,118)
S4163

>  <Name> (1,118)
Doxycycline Hyclate (WC2031)

>  <Synonyms> (1,118)
Doxycycline hydrochloride hemiethanolate hemihydrate

>  <Target> (1,118)
Antineoplastic and Immunosuppressive Antibiotics,MMP

>  <Form> (1,118)
hyclate

>  <CAS> (1,118)
24390-14-5

>  <URL> (1,118)
http://selleckchem.com/products/doxycycline-hyclate.html

$$$$
LX1606.cdx
csChFnd80/04182514562D

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 32 33  2  0  0  0  0
 33 24  1  0  0  0  0
 31 34  1  0  0  0  0
 33 35  1  0  0  0  0
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 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
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 39 35  1  0  0  0  0
 37 40  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 41 42  2  0  0  0  0
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 46 41  1  0  0  0  0
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 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  2  0  0  0  0
M  END
>  <Mol_ID> (1,119)
1121

>  <Formula> (1,119)
C36H35ClF3N7O6

>  <MolWeight> (1,119)
754.1546096

>  <Cat> (1,119)
S2173

>  <Name> (1,119)
Telotristat Etiprate (LX 1606 Hippurate)

>  <Synonyms> (1,119)
N/A

>  <Target> (1,119)
Hydroxylase

>  <Form> (1,119)
Hippuric acid

>  <CAS> (1,119)
1137608-69-5

>  <URL> (1,119)
http://selleckchem.com/products/telotristat-etiprate-lx-1606-hippurate.html

$$$$
Vinorelbine tartrate.cdx
csChFnd80/04182514562D

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    6.7339    8.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6289    0.0438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3666    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 11 33  1  1  0  0  0
 34  1  1  6  0  0  0
  2 35  1  0  0  0  0
 35 36  1  0  0  0  0
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 57 58  1  0  0  0  0
 43 59  1  0  0  0  0
 55 59  1  1  0  0  0
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 64 66  1  6  0  0  0
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 61 69  1  6  0  0  0
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 71 74  1  0  0  0  0
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 74 76  1  6  0  0  0
 75 77  1  0  0  0  0
 75 78  2  0  0  0  0
 71 79  1  6  0  0  0
M  END
>  <Mol_ID> (1,120)
1122

>  <Formula> (1,120)
C53H66N4O20

>  <MolWeight> (1,120)
1079.10594

>  <Cat> (1,120)
S4269

>  <Name> (1,120)
Vinorelbine ditartrate (KW-2307)

>  <Synonyms> (1,120)
Nor-5'-anhydrovinblastine ditartrate,KW-2307

>  <Target> (1,120)
Apoptosis related,Autophagy,Microtubule Associated

>  <Form> (1,120)
ditartrate

>  <CAS> (1,120)
125317-39-7

>  <URL> (1,120)
http://selleckchem.com/products/vinorelbine-tartrate.html

$$$$
Almorexant HCl.cdx
csChFnd80/04182514562D

 38 40  0  0  0  0  0  0  0  0999 V2000
    4.8371   12.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371   10.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    9.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   10.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   12.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   12.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    8.5024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    7.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    8.5024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    7.8024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    8.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.4024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4744    5.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    7.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    3.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    5.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8951    1.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    3.6048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    5.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.3072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.5072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8097    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5149    2.7179    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9100    0.3014    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9263    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  3  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 12 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
>  <Mol_ID> (1,121)
1123

>  <Formula> (1,121)
C29H32ClF3N2O3

>  <MolWeight> (1,121)
549.0241896

>  <Cat> (1,121)
S2160

>  <Name> (1,121)
Almorexant HCl

>  <Synonyms> (1,121)
ACT-078573 HCl

>  <Target> (1,121)
OX Receptor

>  <Form> (1,121)
Hydrochloride

>  <CAS> (1,121)
913358-93-7

>  <URL> (1,121)
http://selleckchem.com/products/almorexant-hcl.html

$$$$
Vincristine Sulfate.cdx
csChFnd80/04182514562D

 68 75  0  0  0  0  0  0  0  0999 V2000
    5.3471    4.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3371    3.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6894    3.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0517    5.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7095    5.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6372    2.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8635    2.9336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9515    3.8146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4498    5.1217    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4397    6.1116    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8041    7.3590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1539    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6525    1.5661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5162    2.7523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5525    4.3237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7649    3.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7649    2.2286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9731    4.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8021    4.7593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1901    5.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1801    6.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7229    6.6625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7330    7.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5105    5.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1582    6.3248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1683    5.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8105    4.7501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7046    9.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3502    7.4334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9900   11.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    9.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6520   10.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0043   10.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2167    9.9100    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.0752    6.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0652    7.2901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5167    8.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6167    9.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4175    7.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3167    8.6976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0167    9.9100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6690    9.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6590   10.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7652    6.0777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8906    8.8479    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.1030    9.5479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5383    8.4856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2529    7.4956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1906   10.0603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 15 11  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 13  1  0  0  0  0
 16 20  1  0  0  0  0
 10 21  1  0  0  0  0
 20 21  1  0  0  0  0
  9 22  1  0  0  0  0
 22 23  2  0  0  0  0
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 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
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 31 33  1  0  0  0  0
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 16 35  1  6  0  0  0
 35 36  1  0  0  0  0
  6 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  1  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 39 42  2  0  0  0  0
 38 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 38  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 45  1  0  0  0  0
 43 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 37 54  1  0  0  0  0
 54 55  1  0  0  0  0
 53 56  1  0  0  0  0
 56 55  1  0  0  0  0
 53 57  1  0  0  0  0
 55 58  1  0  0  0  0
 57 59  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  1  0  0  0
 59 61  1  0  0  0  0
 61 62  1  0  0  0  0
 55 63  1  6  0  0  0
 64 65  2  0  0  0  0
 64 66  2  0  0  0  0
 64 67  1  0  0  0  0
 64 68  1  0  0  0  0
M  END
>  <Mol_ID> (1,122)
1124

>  <Formula> (1,122)
C46H58N4O14S

>  <MolWeight> (1,122)
923.03612

>  <Cat> (1,122)
S1241

>  <Name> (1,122)
Vincristine (NSC-67574) sulfate

>  <Synonyms> (1,122)
Leurocristine, Oncovin, NSC-67574, 22-Oxovincaleukoblastine

>  <Target> (1,122)
Antineoplastic and Immunosuppressive Antibiotics,Apoptosis related,Autophagy,Microtubule Associated

>  <Form> (1,122)
free base

>  <CAS> (1,122)
2068-78-2

>  <URL> (1,122)
http://selleckchem.com/products/Vincristine-Sulfate.html

$$$$
Tenatoprazole.cdx
csChFnd80/04182514562D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.4303    2.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303    0.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6412    0.0018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6429    2.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1833    0.2572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0095    1.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1900    2.5225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2163    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4095    1.3854    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
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   10.5096    2.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1104    0.1714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2098    1.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6096    1.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3095    2.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6095    3.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2096    3.8082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5097    0.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3096    0.1709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7096    0.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7096    2.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  2  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 14  1  0  0  0  0
 16 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 18 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,123)
1125

>  <Formula> (1,123)
C16H18N4O3S

>  <MolWeight> (1,123)
346.40412

>  <Cat> (1,123)
S4212

>  <Name> (1,123)
Tenatoprazole

>  <Synonyms> (1,123)
TU-199,STU-Na

>  <Target> (1,123)
ATPase,Proton Pump

>  <Form> (1,123)
free base

>  <CAS> (1,123)
113712-98-4

>  <URL> (1,123)
http://selleckchem.com/products/tenatoprazole.html

$$$$
Refametinib (RDEA119, Bay 86-9766) .cdx
csChFnd80/04182514562D

 31 33  0  0  0  0  0  0  0  0999 V2000
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 30  1  0  0  0  0
 30 15  1  0  0  0  0
 17 31  1  1  0  0  0
M  END
>  <Mol_ID> (1,124)
1126

>  <Formula> (1,124)
C19H20F3IN2O5S

>  <MolWeight> (1,124)
572.3371796

>  <Cat> (1,124)
S1089

>  <Name> (1,124)
Refametinib (RDEA119)

>  <Synonyms> (1,124)
Bay 86-9766

>  <Target> (1,124)
MEK

>  <Form> (1,124)
free base

>  <CAS> (1,124)
923032-37-5

>  <URL> (1,124)
http://selleckchem.com/products/refametinib-rdea119-bay86-9766.html

$$$$
Ospemifene.cdx
csChFnd80/04182514562D

 27 29  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,125)
1127

>  <Formula> (1,125)
C24H23ClO2

>  <MolWeight> (1,125)
378.89122

>  <Cat> (1,125)
S4285

>  <Name> (1,125)
Ospemifene

>  <Synonyms> (1,125)
FC-1271a

>  <Target> (1,125)
Estrogen/progestogen Receptor

>  <Form> (1,125)
free base

>  <CAS> (1,125)
128607-22-7

>  <URL> (1,125)
http://selleckchem.com/products/ospemifene.html

$$$$
Nelfinavir mesylate .cdx
csChFnd80/04182514562D

 47 49  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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 31 26  1  0  0  0  0
 27 32  1  0  0  0  0
 28 33  1  0  0  0  0
  5 34  1  6  0  0  0
  4 35  1  6  0  0  0
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M  END
>  <Mol_ID> (1,126)
1128

>  <Formula> (1,126)
C33H49N3O7S2

>  <MolWeight> (1,126)
663.88806

>  <Cat> (1,126)
S4282

>  <Name> (1,126)
Nelfinavir (AG 1343) Mesylate

>  <Synonyms> (1,126)
Viracept, AG1343

>  <Target> (1,126)
COVID-19,HIV Protease

>  <Form> (1,126)
Mesylate

>  <CAS> (1,126)
159989-65-8

>  <URL> (1,126)
http://selleckchem.com/products/nelfinavir-mesylate.html

$$$$
Chloroprocaine hydrochloride.cdx
csChFnd80/04182514562D

 19 18  0  0  0  0  0  0  0  0999 V2000
   10.9119    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5 16  2  0  0  0  0
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 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,127)
1129

>  <Formula> (1,127)
C13H20Cl2N2O2

>  <MolWeight> (1,127)
307.2161

>  <Cat> (1,127)
S4284

>  <Name> (1,127)
Chloroprocaine HCl

>  <Synonyms> (1,127)
N/A

>  <Target> (1,127)
Sodium Channel

>  <Form> (1,127)
Hydrochloride

>  <CAS> (1,127)
3858-89-7

>  <URL> (1,127)
http://selleckchem.com/products/chloroprocaine-hci.html

$$$$
Carteolol hydrochloride.cdx
csChFnd80/04182514562D

 22 22  0  0  0  0  0  0  0  0999 V2000
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3659    1.9320    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  2  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,128)
1130

>  <Formula> (1,128)
C16H25ClN2O3

>  <MolWeight> (1,128)
328.8343

>  <Cat> (1,128)
S4278

>  <Name> (1,128)
Carteolol HCl

>  <Synonyms> (1,128)
Carteolol hydrochloride,OPC-1085 hydrochloride

>  <Target> (1,128)
Adrenergic Receptor

>  <Form> (1,128)
Hydrochloride

>  <CAS> (1,128)
51781-21-6

>  <URL> (1,128)
http://selleckchem.com/products/carteolol-hci.html

$$$$
Demeclocycline hydrochloride.cdx
csChFnd80/04182514562D

 35 37  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5253    3.1294    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 10 19  1  1  0  0  0
  6 20  1  0  0  0  0
  3 21  1  0  0  0  0
  7 22  2  0  0  0  0
 11 23  1  0  0  0  0
 15 24  2  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  6  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 13 29  1  6  0  0  0
 12 30  1  6  0  0  0
  9 31  1  6  0  0  0
 16 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
M  END
>  <Mol_ID> (1,129)
1131

>  <Formula> (1,129)
C21H22Cl2N2O8

>  <MolWeight> (1,129)
501.31398

>  <Cat> (1,129)
S4279

>  <Name> (1,129)
Demeclocycline HCl

>  <Synonyms> (1,129)
Demeclocycline hydrochloride

>  <Target> (1,129)
Antibiotics,Bacterial

>  <Form> (1,129)
Hydrochloride

>  <CAS> (1,129)
64-73-3

>  <URL> (1,129)
http://selleckchem.com/products/demeclocycline-hci.html

$$$$
Cyclobenzaprine HCl.cdx
csChFnd80/04182514562D

 22 23  0  0  0  0  0  0  0  0999 V2000
    2.4249    6.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5194    4.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8843    4.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4918    5.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8843    7.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5194    7.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6730    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0691    3.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6765    4.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8879    5.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2079    2.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2342    1.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5720    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5983    1.3649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9361    1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2867    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9504    3.6253    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  1  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  5  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  2  1  0  0  0  0
  3 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  CFW  17 B_NG_STER 2
M  END
>  <Mol_ID> (1,130)
1132

>  <Formula> (1,130)
C20H22ClN

>  <MolWeight> (1,130)
311.84838

>  <Cat> (1,130)
S4283

>  <Name> (1,130)
Cyclobenzaprine HCl

>  <Synonyms> (1,130)
Cyclobenzaprine hydrochloride

>  <Target> (1,130)
5-HT Receptor

>  <Form> (1,130)
Hydrochloride

>  <CAS> (1,130)
6202-23-9

>  <URL> (1,130)
http://selleckchem.com/products/cyclobenzaprine-hci.html

$$$$
Anidulafungin.cdx
csChFnd80/04182514562D

 82 88  0  0  0  0  0  0  0  0999 V2000
    7.8510   15.6454    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0539   14.9280    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6308   14.9609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2763   15.6105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0337   13.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2360   12.8108    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4584   13.4933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8711   17.0453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7066    4.2072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0123    2.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3771    3.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3937    4.9346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3918    1.4619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9539    3.5501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7524   14.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9747   15.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9949   16.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7926   17.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.6376   17.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.2331   18.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8759   19.5961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8960   20.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1141   21.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1341   23.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3523   23.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3723   25.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
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 38 39  2  0  0  0  0
 39 31  1  0  0  0  0
 37 40  1  0  0  0  0
  7 41  1  0  0  0  0
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 41 43  1  0  0  0  0
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 47 48  2  0  0  0  0
 48 43  1  0  0  0  0
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 59 58  1  1  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
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 63 59  1  0  0  0  0
 54 63  1  0  0  0  0
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 49 66  2  0  0  0  0
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 69 70  2  0  0  0  0
 70 49  1  0  0  0  0
 68 71  1  0  0  0  0
 71 72  2  0  0  0  0
 72 73  1  0  0  0  0
 73 74  2  0  0  0  0
 74 75  1  0  0  0  0
 75 76  2  0  0  0  0
 76 71  1  0  0  0  0
 74 77  1  0  0  0  0
 77 78  1  0  0  0  0
 78 79  1  0  0  0  0
 79 80  1  0  0  0  0
 80 81  1  0  0  0  0
 81 82  1  0  0  0  0
M  END
>  <Mol_ID> (1,131)
1133

>  <Formula> (1,131)
C58H73N7O17

>  <MolWeight> (1,131)
1140.23692

>  <Cat> (1,131)
S4286

>  <Name> (1,131)
Anidulafungin (LY303366)

>  <Synonyms> (1,131)
LY303366

>  <Target> (1,131)
Fungal

>  <Form> (1,131)
free base

>  <CAS> (1,131)
166663-25-8

>  <URL> (1,131)
http://selleckchem.com/products/anidulafungin-ly303366.html

$$$$
Bambuterol HCl.cdx
csChFnd80/04182514562D

 27 26  0  0  0  0  0  0  0  0999 V2000
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5689    4.5712    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
  5 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,132)
1134

>  <Formula> (1,132)
C18H30ClN3O5

>  <MolWeight> (1,132)
403.9009

>  <Cat> (1,132)
S4277

>  <Name> (1,132)
Bambuterol HCl

>  <Synonyms> (1,132)
Bambuterol hydrochloride,KWD-2183 hydrochloride

>  <Target> (1,132)
Adrenergic Receptor

>  <Form> (1,132)
Hydrochloride

>  <CAS> (1,132)
81732-46-9

>  <URL> (1,132)
http://selleckchem.com/products/bambuterol-hci.html

$$$$
Promethazine hydrochloride.cdx
csChFnd80/04182514562D

 21 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2737    4.1020    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,133)
1135

>  <Formula> (1,133)
C17H21ClN2S

>  <MolWeight> (1,133)
320.88004

>  <Cat> (1,133)
S4293

>  <Name> (1,133)
Promethazine HCl

>  <Synonyms> (1,133)
N/A

>  <Target> (1,133)
Histamine Receptor

>  <Form> (1,133)
Hydrochloride

>  <CAS> (1,133)
58-33-3

>  <URL> (1,133)
http://selleckchem.com/products/promethazine-hcl.html

$$$$
MetoclopraMide HCl.cdx
csChFnd80/04182514562D

 21 20  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7161    0.8470    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  1  0  0  0  0
  9 17  2  0  0  0  0
 14 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,134)
1136

>  <Formula> (1,134)
C14H23Cl2N3O2

>  <MolWeight> (1,134)
336.25732

>  <Cat> (1,134)
S4289

>  <Name> (1,134)
Metoclopramide HCl

>  <Synonyms> (1,134)
Metoclopramide hydrochloride

>  <Target> (1,134)
Dopamine Receptor

>  <Form> (1,134)
Hydrochloride

>  <CAS> (1,134)
7232-21-5

>  <URL> (1,134)
http://selleckchem.com/products/metoclopramide-hcl.html

$$$$
Rotigotine.cdx
csChFnd80/04182514562D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2124    7.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.8834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9961    0.2911    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3655    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1287    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  6  1  0  0  0  0
 10 11  1  0  0  0  0
  3 12  1  1  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 18  2  0  0  0  0
M  END
>  <Mol_ID> (1,135)
1137

>  <Formula> (1,135)
C19H25NOS

>  <MolWeight> (1,135)
315.4729

>  <Cat> (1,135)
S4274

>  <Name> (1,135)
Rotigotine

>  <Synonyms> (1,135)
N-0923

>  <Target> (1,135)
Dopamine Receptor

>  <Form> (1,135)
free base

>  <CAS> (1,135)
99755-59-6

>  <URL> (1,135)
http://selleckchem.com/products/rotigotine.html

$$$$
Diphenidol hydrochloride.cdx
csChFnd80/04182514562D

 24 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896    3.1623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2811    3.0028    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,136)
1138

>  <Formula> (1,136)
C21H28ClNO

>  <MolWeight> (1,136)
345.90612

>  <Cat> (1,136)
S4292

>  <Name> (1,136)
Diphenidol HCl

>  <Synonyms> (1,136)
Diphenidol hydrochloride

>  <Target> (1,136)
AChR

>  <Form> (1,136)
Hydrochloride

>  <CAS> (1,136)
3254-89-5

>  <URL> (1,136)
http://selleckchem.com/products/diphenidol-hcl.html

$$$$
Procainamide hydrochloride.cdx
csChFnd80/04182514562D

 18 17  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0761    4.9980    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,137)
1139

>  <Formula> (1,137)
C13H22ClN3O

>  <MolWeight> (1,137)
271.78628

>  <Cat> (1,137)
S4294

>  <Name> (1,137)
Procainamide HCl

>  <Synonyms> (1,137)
N/A

>  <Target> (1,137)
DNA Methyltransferase,Sodium Channel

>  <Form> (1,137)
Hydrochloride

>  <CAS> (1,137)
614-39-1

>  <URL> (1,137)
http://selleckchem.com/products/procainamide-hcl.html

$$$$
Labetalol hydrochloride.cdx
csChFnd80/04182514562D

 25 25  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.9680    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2746    2.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.3680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.9680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.2680    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9119    2.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.1680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3236    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  2 15  1  0  0  0  0
  1 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 11 19  1  0  0  0  0
 14 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,138)
1140

>  <Formula> (1,138)
C19H25ClN2O3

>  <MolWeight> (1,138)
364.8664

>  <Cat> (1,138)
S4291

>  <Name> (1,138)
Labetalol HCl

>  <Synonyms> (1,138)
AH-5158 hydrochloride,Labetalol hydrochloride,Sch-15719W

>  <Target> (1,138)
Adrenergic Receptor

>  <Form> (1,138)
Hydrochloride

>  <CAS> (1,138)
32780-64-6

>  <URL> (1,138)
http://selleckchem.com/products/labetalol-hcl.html

$$$$
Meclofenamate sodium.cdx
csChFnd80/04182514562D

 20 21  0  0  0  0  0  0  0  0999 V2000
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  6 16  1  0  0  0  0
  4 17  1  0  0  0  0
  3 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,139)
1141

>  <Formula> (1,139)
C14H10Cl2NNaO2

>  <MolWeight> (1,139)
318.13047

>  <Cat> (1,139)
S4295

>  <Name> (1,139)
Meclofenamate Sodium

>  <Synonyms> (1,139)
CI 583

>  <Target> (1,139)
COX,FTO

>  <Form> (1,139)
Sodium Salt

>  <CAS> (1,139)
6385-02-0

>  <URL> (1,139)
http://selleckchem.com/products/meclofenamate-sodium.html

$$$$
Mefloquine hydrochloride.cdx
csChFnd80/04182514562D

 28 29  0  0  0  0  0  0  0  0999 V2000
    9.3903    5.0511    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1702    6.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1630    5.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3728    4.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5898    5.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5970    6.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3908    7.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7961    4.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0167    5.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0257    6.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8172    7.6378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3908    9.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7887    8.9747    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1208    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4674   10.4421    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2349    7.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8707    6.3798    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6029    8.8680    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4809    8.2578    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7961    3.4405    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5484    2.8066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9635    2.6800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0076    1.6548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4171    0.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7822    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7380    1.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3287    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5092    3.9653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  2  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  6  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
 22 28  1  6  0  0  0
M  END
>  <Mol_ID> (1,140)
1142

>  <Formula> (1,140)
C17H17ClF6N2O

>  <MolWeight> (1,140)
414.7730992

>  <Cat> (1,140)
S4420

>  <Name> (1,140)
Mefloquine HCl

>  <Synonyms> (1,140)
Mefloquin hydrochloride

>  <Target> (1,140)
Anti-infection

>  <Form> (1,140)
Hydrochloride

>  <CAS> (1,140)
51773-92-3

>  <URL> (1,140)
http://selleckchem.com/products/mefloquine-hcl.html

$$$$
Aliskiren hemifumarate.cdx
csChFnd80/04182514562D

 86 85  0  0  0  0  0  0  0  0999 V2000
    7.2746    7.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    9.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    8.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    7.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    6.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.6122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.6122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,141)
1143

>  <Formula> (1,141)
C64H110N6O16

>  <MolWeight> (1,141)
1219.5888

>  <Cat> (1,141)
S2199

>  <Name> (1,141)
Aliskiren Hemifumarate

>  <Synonyms> (1,141)
CGP 60536 hemifumarate, CGP60536B hemifumarate, SPP 100 hemifumarate

>  <Target> (1,141)
RAAS

>  <Form> (1,141)
fumarate salt

>  <CAS> (1,141)
173334-58-2

>  <URL> (1,141)
http://selleckchem.com/products/Aliskiren-hemifumarate.html

$$$$
Bepotastine besilate.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (1,142)
1144

>  <Formula> (1,142)
C27H31ClN2O6S

>  <MolWeight> (1,142)
547.06284

>  <Cat> (1,142)
S3037

>  <Name> (1,142)
Bepotastine Besilate

>  <Synonyms> (1,142)
TAU 284

>  <Target> (1,142)
COVID-19,Histamine Receptor

>  <Form> (1,142)
Besilate salt

>  <CAS> (1,142)
190786-44-8

>  <URL> (1,142)
http://selleckchem.com/products/bepotastine-besilate.html

$$$$
BIBW2992 (Afatinib).cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (1,143)
1145

>  <Formula> (1,143)
C24H25ClFN5O3

>  <MolWeight> (1,143)
485.9384032

>  <Cat> (1,143)
S1011

>  <Name> (1,143)
Afatinib (BIBW2992)

>  <Synonyms> (1,143)
BIBW2992

>  <Target> (1,143)
Autophagy,EGFR,HER2

>  <Form> (1,143)
Free Base

>  <CAS> (1,143)
850140-72-6

>  <URL> (1,143)
http://selleckchem.com/products/BIBW2992.html

$$$$
Daptomycin.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (1,144)
1146

>  <Formula> (1,144)
C72H101N17O26

>  <MolWeight> (1,144)
1620.67064

>  <Cat> (1,144)
S1373

>  <Name> (1,144)
Daptomycin (LY146032)

>  <Synonyms> (1,144)
Cubicin,LY146032

>  <Target> (1,144)
Antibiotics,Antibiotics for Mammalian Cell Culture,Bacterial,DNA/RNA Synthesis

>  <Form> (1,144)
free base

>  <CAS> (1,144)
103060-53-3

>  <URL> (1,144)
http://selleckchem.com/products/Daptomycin.html

$$$$
Doripenem Hydrate.cdx
csChFnd80/04182514562D

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  3 13  1  6  0  0  0
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  8 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
  6 30  1  6  0  0  0
M  END
>  <Mol_ID> (1,145)
1147

>  <Formula> (1,145)
C15H26N4O7S2

>  <MolWeight> (1,145)
438.51954

>  <Cat> (1,145)
S1374

>  <Name> (1,145)
Doripenem Hydrate

>  <Synonyms> (1,145)
S-4661

>  <Target> (1,145)
Antibiotics

>  <Form> (1,145)
Hydrate

>  <CAS> (1,145)
364622-82-2

>  <URL> (1,145)
http://selleckchem.com/products/Doripenem-Hydrate.html

$$$$
Fosaprepitant dimeglumine.cdx
csChFnd80/04182514562D

 67 68  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,146)
1148

>  <Formula> (1,146)
C37H56F7N6O16P

>  <MolWeight> (1,146)
1004.8337234

>  <Cat> (1,146)
S3038

>  <Name> (1,146)
Fosaprepitant dimeglumine salt

>  <Synonyms> (1,146)
MK-0517

>  <Target> (1,146)
Neurokinin Receptor

>  <Form> (1,146)
dimeglumine salt

>  <CAS> (1,146)
265121-04-8

>  <URL> (1,146)
http://selleckchem.com/products/fosaprepitant.html

$$$$
Nebivolol HCl (R-067555).cdx
csChFnd80/04182514562D

 32 34  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    4.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    4.9583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 16 31  1  6  0  0  0
M  END
>  <Mol_ID> (1,147)
1149

>  <Formula> (1,147)
C22H26ClF2NO4

>  <MolWeight> (1,147)
441.8959464

>  <Cat> (1,147)
S1549

>  <Name> (1,147)
Nebivolol hydrochloride (R-65824)

>  <Synonyms> (1,147)
R-65824 hydrochloride

>  <Target> (1,147)
Adrenergic Receptor

>  <Form> (1,147)
Hydrochloride

>  <CAS> (1,147)
152520-56-4

>  <URL> (1,147)
http://selleckchem.com/products/Nebivolol(Bystolic).html

$$$$
PROGRAF (tacrolimus).cdx
csChFnd80/04182514562D

 58 61  0  0  0  0  0  0  0  0999 V2000
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    8.4660   10.8158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6742   10.1182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8825   10.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907   10.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7451    5.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9576    7.8331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.7451    9.9331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5327    9.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5327    7.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    8.7231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    8.7231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660   12.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989    8.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8825    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  6  0  0  0
  2  8  1  1  0  0  0
  4  9  1  1  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 27  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 35  1  0  0  0  0
 12 41  1  6  0  0  0
 15 42  1  6  0  0  0
 14 43  1  6  0  0  0
 19 44  1  6  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 26 47  1  6  0  0  0
 47 48  1  0  0  0  0
 32 49  1  1  0  0  0
 49 50  1  0  0  0  0
 33 51  2  0  0  0  0
 34 52  2  0  0  0  0
 29 53  1  1  0  0  0
 30 54  1  1  0  0  0
 27 55  1  1  0  0  0
 36 56  1  1  0  0  0
 56 41  1  0  0  0  0
 56 57  2  0  0  0  0
 24 58  1  6  0  0  0
M  END
>  <Mol_ID> (1,148)
1150

>  <Formula> (1,148)
C44H69NO12

>  <MolWeight> (1,148)
804.01816

>  <Cat> (1,148)
S5003

>  <Name> (1,148)
Tacrolimus (FK506)

>  <Synonyms> (1,148)
FK506, FR900506, Fujimycin, Prograf

>  <Target> (1,148)
Autophagy,FKBP,phosphatase

>  <Form> (1,148)
free base

>  <CAS> (1,148)
104987-11-3

>  <URL> (1,148)
http://selleckchem.com/products/FK-506-(Tacrolimus).html

$$$$
Rosuvastatin calcium.cdx
csChFnd80/04182514562D

 67 68  0  0  0  0  0  0  0  0999 V2000
    2.6124    4.9098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8291    2.8024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0457    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0457    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8291    5.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8291    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6167    7.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0415    7.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2582    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2582    7.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4706    7.7146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4706    9.1146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6831    7.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8955    7.7146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1079    7.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4000    2.8049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.4049    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9039    0.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8955    9.1146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   28.1039    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8872    2.8024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   25.6706    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8872    5.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8872    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0997    7.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6748    7.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4581    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4581    7.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2457    7.7146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.2457    9.1146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0333    7.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8208    7.7146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.6084    7.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3960    7.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.4581    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   29.3163    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.0248    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.8208    9.1146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
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 17 18  1  0  0  0  0
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  4 20  1  0  0  0  0
  2 21  1  0  0  0  0
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 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
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 37 53  1  0  0  0  0
 35 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 55 57  1  0  0  0  0
 55 58  2  0  0  0  0
 55 59  2  0  0  0  0
 53 60  2  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 62 63  1  0  0  0  0
 63 64  2  0  0  0  0
 64 53  1  0  0  0  0
 62 65  1  0  0  0  0
 48 66  1  6  0  0  0
M  END
>  <Mol_ID> (1,149)
1151

>  <Formula> (1,149)
C44H54CaF2N6O12S2

>  <MolWeight> (1,149)
1001.1373664

>  <Cat> (1,149)
S2169

>  <Name> (1,149)
Rosuvastatin (ZD4522) calcium

>  <Synonyms> (1,149)
ZD4522 calcium

>  <Target> (1,149)
COVID-19,HMG-CoA Reductase

>  <Form> (1,149)
Calcium salt

>  <CAS> (1,149)
147098-20-2

>  <URL> (1,149)
http://selleckchem.com/products/Rosuvastatin-calcium(Crestor).html

$$$$
R-Ruxolitinib.cdx
csChFnd80/04182514562D

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    1.2083    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7478    2.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5709    1.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7480    0.2605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0813    5.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 15 13  1  0  0  0  0
 15 16  1  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 22 23  3  0  0  0  0
M  END
>  <Mol_ID> (1,150)
1152

>  <Formula> (1,150)
C17H18N6

>  <MolWeight> (1,150)
306.36502

>  <Cat> (1,150)
S1378

>  <Name> (1,150)
Ruxolitinib (INCB018424)

>  <Synonyms> (1,150)
INCB018424

>  <Target> (1,150)
Apoptosis related,Autophagy,JAK,Mitophagy

>  <Form> (1,150)
free base

>  <CAS> (1,150)
941678-49-5

>  <URL> (1,150)
http://selleckchem.com/products/INCB18424.html

$$$$
Temsirolimus.cdx
csChFnd80/04182514562D

 73 76  0  0  0  0  0  0  0  0999 V2000
   10.5798   10.2237    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,151)
1153

>  <Formula> (1,151)
C56H87NO16

>  <MolWeight> (1,151)
1030.28708

>  <Cat> (1,151)
S1044

>  <Name> (1,151)
Temsirolimus (CCI-779)

>  <Synonyms> (1,151)
NSC 683864,CCI-779

>  <Target> (1,151)
Apoptosis related,Autophagy,mTOR

>  <Form> (1,151)
free base

>  <CAS> (1,151)
162635-04-3

>  <URL> (1,151)
http://selleckchem.com/products/Temsirolimus.html

$$$$
Mupirocin .cdx
csChFnd80/04182514562D

 37 38  0  0  0  0  0  0  0  0999 V2000
    7.3070    3.7256    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,152)
1154

>  <Formula> (1,152)
C26H44O9

>  <MolWeight> (1,152)
500.62216

>  <Cat> (1,152)
S4297

>  <Name> (1,152)
Mupirocin

>  <Synonyms> (1,152)
BRL-4910A,Pseudomonic acid

>  <Target> (1,152)
DNA/RNA Synthesis

>  <Form> (1,152)
free base

>  <CAS> (1,152)
12650-69-0

>  <URL> (1,152)
http://selleckchem.com/products/mupirocin.html

$$$$
Salmeterol xinafoate.cdx
csChFnd80/04182514562D

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    6.0622    8.5050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2746    7.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.5050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2951    8.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5076    7.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7200    8.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9324    7.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1449    8.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    8.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    7.8050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3573    7.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5697    8.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5697    9.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3573   10.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1449    9.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 16 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 32  1  0  0  0  0
 28 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 29  1  0  0  0  0
 33 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,153)
1155

>  <Formula> (1,153)
C36H45NO7

>  <MolWeight> (1,153)
603.745

>  <Cat> (1,153)
S4296

>  <Name> (1,153)
Salmeterol Xinafoate

>  <Synonyms> (1,153)
GR 33343X xinafoate,Salmetedur

>  <Target> (1,153)
Adrenergic Receptor

>  <Form> (1,153)
xinafoate

>  <CAS> (1,153)
94749-08-3

>  <URL> (1,153)
http://selleckchem.com/products/salmeterol-xinafoate.html

$$$$
ENMD-2076 L-(+)-Tartaric acid.cdx
csChFnd80/04182514562D

 38 40  0  0  0  0  0  0  0  0999 V2000
    3.5666   10.9845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   11.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6992   12.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3298   13.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6298   12.0249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   10.8564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.6613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    7.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    8.7613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7623   14.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.6637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.2637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    7.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    5.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    5.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    6.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    7.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9635    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1760    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3842    1.3976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1760    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7553    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9635    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5924    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8006    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5924    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3842    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  4 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 11 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  6  0  0  0
 29 33  1  0  0  0  0
 29 34  2  0  0  0  0
 31 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 31 38  1  6  0  0  0
M  END
>  <Mol_ID> (1,154)
1156

>  <Formula> (1,154)
C25H31N7O6

>  <MolWeight> (1,154)
525.55694

>  <Cat> (1,154)
S2018

>  <Name> (1,154)
ENMD-2076 L-(+)-Tartaric acid

>  <Synonyms> (1,154)
N/A

>  <Target> (1,154)
Aurora Kinase,FLT3,VEGFR

>  <Form> (1,154)
free base

>  <CAS> (1,154)
1291074-87-7

>  <URL> (1,154)
http://selleckchem.com/products/enmd-2076-l-tartaric-acid.html

$$$$
(R)-Nepicastat HCL(RS-25560-198).cdx
csChFnd80/04182514562D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.9146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    5.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.4194    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6122    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.6122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5452    5.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4819    6.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7819    7.2956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4125    7.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3757    7.9380    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.8352    3.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1621    3.2470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  3 11  1  0  0  0  0
  1 12  1  0  0  0  0
  9 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 17 18  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,155)
1157

>  <Formula> (1,155)
C14H16ClF2N3S

>  <MolWeight> (1,155)
331.8117464

>  <Cat> (1,155)
S4926

>  <Name> (1,155)
(R)-Nepicastat HCl

>  <Synonyms> (1,155)
RS-25560-198 HCl

>  <Target> (1,155)
Hydroxylase

>  <Form> (1,155)
Hydrochloride

>  <CAS> (1,155)
195881-94-8

>  <URL> (1,155)
http://selleckchem.com/products/r-nepicastat-hcl.html

$$$$
Disopyramide Phosphate.cdx
csChFnd80/04182514562D

 30 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    5.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4263    7.0006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    4.9003    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8496    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9369    3.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369    2.4751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5369    3.6876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    2.1001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3369    6.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7369    6.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4867    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2742    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2743    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6137    6.2551    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.6137    7.6551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2137    6.2551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6137    4.8551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0137    6.2551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,156)
1158

>  <Formula> (1,156)
C21H32N3O5P

>  <MolWeight> (1,156)
437.469641

>  <Cat> (1,156)
S4143

>  <Name> (1,156)
Pentoxyverine Citrate

>  <Synonyms> (1,156)
Carbetapentane Citrate

>  <Target> (1,156)
AChR

>  <Form> (1,156)
Citrate

>  <CAS> (1,156)
23142-01-0

>  <URL> (1,156)
http://selleckchem.com/products/pentoxyverine-carbetapentane-citrate.html

$$$$
levobupivacaine hydrochloride.cdx
csChFnd80/04182514562D

 22 22  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,157)
1159

>  <Formula> (1,157)
C18H29ClN2O

>  <MolWeight> (1,157)
324.88866

>  <Cat> (1,157)
S4061

>  <Name> (1,157)
Levobupivacaine HCl

>  <Synonyms> (1,157)
(S)-(-)-Bupivacaine HCl

>  <Target> (1,157)
Sodium Channel

>  <Form> (1,157)
Hydrochloride

>  <CAS> (1,157)
27262-48-2

>  <URL> (1,157)
http://selleckchem.com/products/lvobupivacaine-hcl.html

$$$$
Ketorolac.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (1,158)
1160

>  <Formula> (1,158)
C15H13NO3

>  <MolWeight> (1,158)
255.26862

>  <Cat> (1,158)
S1646

>  <Name> (1,158)
Ketorolac

>  <Synonyms> (1,158)
N/A

>  <Target> (1,158)
COX

>  <Form> (1,158)
free base

>  <CAS> (1,158)
74103-06-3

>  <URL> (1,158)
http://selleckchem.com/products/Ketorolac-Tromethamine(Toradol).html

$$$$
ACILAC (lactulose).cdx
csChFnd80/04182514562D

 24 24  0  0  0  0  0  0  0  0999 V2000
    2.5647    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,159)
1161

>  <Formula> (1,159)
C12H22O11

>  <MolWeight> (1,159)
342.29648

>  <Cat> (1,159)
S1511

>  <Name> (1,159)
Lactulose

>  <Synonyms> (1,159)
N/A

>  <Target> (1,159)
Others

>  <Form> (1,159)
free base

>  <CAS> (1,159)
4618-18-2

>  <URL> (1,159)
http://selleckchem.com/products/Lactulose(Enulose).html

$$$$
WAY 100635 meleate.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (1,160)
1162

>  <Formula> (1,160)
C29H38N4O6

>  <MolWeight> (1,160)
538.63522

>  <Cat> (1,160)
S2663

>  <Name> (1,160)
WAY-100635 Maleate

>  <Synonyms> (1,160)
N/A

>  <Target> (1,160)
5-HT Receptor

>  <Form> (1,160)
Maleate

>  <CAS> (1,160)
1092679-51-0

>  <URL> (1,160)
http://selleckchem.com/products/way-100635.html

$$$$
PF-2341066.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (1,161)
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>  <Formula> (1,161)
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>  <MolWeight> (1,161)
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>  <Name> (1,161)
Crizotinib (PF-02341066)

>  <Synonyms> (1,161)
PF-02341066

>  <Target> (1,161)
ALK,Autophagy,c-Met,ROS1

>  <Form> (1,161)
free base

>  <CAS> (1,161)
877399-52-5

>  <URL> (1,161)
http://selleckchem.com/products/PF-2341066.html

$$$$
Eltrombopag diethanolamine salt.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (1,162)
1164

>  <Formula> (1,162)
C29H36N6O6

>  <MolWeight> (1,162)
564.63274

>  <Cat> (1,162)
S2229

>  <Name> (1,162)
Eltrombopag (SB497115) Olamine

>  <Synonyms> (1,162)
SB-497115-GR, Revolade, Promacta,Promacta Olamine

>  <Target> (1,162)
TpoR

>  <Form> (1,162)
diolamine

>  <CAS> (1,162)
496775-62-3

>  <URL> (1,162)
http://selleckchem.com/products/Eltrombopag-SB-497115-GR.html

$$$$
Eltrombopag (Promacta).cdx
csChFnd80/04182514562D

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>  <Mol_ID> (1,163)
1165

>  <Formula> (1,163)
C25H22N4O4

>  <MolWeight> (1,163)
442.46658

>  <Cat> (1,163)
S4502

>  <Name> (1,163)
Eltrombopag

>  <Synonyms> (1,163)
SB-497115

>  <Target> (1,163)
TpoR

>  <Form> (1,163)
Free Base

>  <CAS> (1,163)
496775-61-2

>  <URL> (1,163)
http://selleckchem.com/products/eltrombopag.html

$$$$
S4002.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (1,164)
1166

>  <Formula> (1,164)
C16H20F6N5O6P

>  <MolWeight> (1,164)
523.3240802

>  <Cat> (1,164)
S4002

>  <Name> (1,164)
Sitagliptin phosphate monohydrate

>  <Synonyms> (1,164)
MK-0431

>  <Target> (1,164)
DPP

>  <Form> (1,164)
phosphate &monohydrate

>  <CAS> (1,164)
654671-77-9

>  <URL> (1,164)
https://www.selleckchem.com/products/sitagliptin-phosphate-monohydrate.html

$$$$
S4059.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (1,165)
1167

>  <Formula> (1,165)
C5FeN6Na2O

>  <MolWeight> (1,165)
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>  <Cat> (1,165)
S4059

>  <Name> (1,165)
Sodium Nitroprusside Dihydrate

>  <Synonyms> (1,165)
N/A

>  <Target> (1,165)
Others

>  <Form> (1,165)
Dihydrate

>  <CAS> (1,165)
13755-38-9

>  <URL> (1,165)
http://selleckchem.com/products/sodium-nitroprusside-dihydrate.html

$$$$
Sertaconazole nitrate.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (1,166)
1168

>  <Formula> (1,166)
C20H16Cl3N3O4S

>  <MolWeight> (1,166)
500.78274

>  <Cat> (1,166)
S3161

>  <Name> (1,166)
Sertaconazole nitrate

>  <Synonyms> (1,166)
FI-7045,FI7056

>  <Target> (1,166)
Fungal

>  <Form> (1,166)
Nitrate

>  <CAS> (1,166)
99592-39-9

>  <URL> (1,166)
http://selleckchem.com/products/sertaconazole-nitrate.html

$$$$
Gossypol-a ceticacid.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (1,167)
1169

>  <Formula> (1,167)
C32H34O10

>  <MolWeight> (1,167)
578.60636

>  <Cat> (1,167)
S2303

>  <Name> (1,167)
Gossypol Acetate

>  <Synonyms> (1,167)
Gossypol Acetic acid, Pogosin, AT101

>  <Target> (1,167)
Dehydrogenase

>  <Form> (1,167)
Acetate

>  <CAS> (1,167)
12542-36-8

>  <URL> (1,167)
https://www.selleckchem.com/products/gossypol-acetate.html

$$$$
S1096-JNJ26481585.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (1,168)
1170

>  <Formula> (1,168)
C21H28Cl2N6O2

>  <MolWeight> (1,168)
467.39202

>  <Cat> (1,168)
S1096

>  <Name> (1,168)
Quisinostat (JNJ-26481585) 2HCl

>  <Synonyms> (1,168)
N/A

>  <Target> (1,168)
HDAC

>  <Form> (1,168)
Dihydrochloride

>  <CAS> (1,168)
875320-31-3

>  <URL> (1,168)
http://selleckchem.com/products/JNJ-26481585.html

$$$$
BMS-599626 (AC480).cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (1,169)
1171

>  <Formula> (1,169)
C27H27FN8O3

>  <MolWeight> (1,169)
530.5534832

>  <Cat> (1,169)
S1056

>  <Name> (1,169)
AC480 (BMS-599626)

>  <Synonyms> (1,169)
N/A

>  <Target> (1,169)
EGFR,HER2

>  <Form> (1,169)
free base

>  <CAS> (1,169)
714971-09-2

>  <URL> (1,169)
http://selleckchem.com/products/BMS-599626.html

$$$$
6-Mercaptopurine monohydrate.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (1,170)
1172

>  <Formula> (1,170)
C5H6N4OS

>  <MolWeight> (1,170)
170.19234

>  <Cat> (1,170)
S4504

>  <Name> (1,170)
6-Mercaptopurine (6-MP) Monohydrate

>  <Synonyms> (1,170)
N/A

>  <Target> (1,170)
DNA/RNA Synthesis

>  <Form> (1,170)
free base

>  <CAS> (1,170)
6112-76-1

>  <URL> (1,170)
http://selleckchem.com/products/6-mercaptopurine-6-mp-monohydrate.html

$$$$
S1263.cdx
csChFnd80/04182514562D

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    2.4234    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,171)
1173

>  <Formula> (1,171)
C22H18Cl2N8

>  <MolWeight> (1,171)
465.33792

>  <Cat> (1,171)
S1263

>  <Name> (1,171)
Laduviglusib (CHIR-99021)

>  <Synonyms> (1,171)
CT99021

>  <Target> (1,171)
Autophagy,GSK-3,Wnt/beta-catenin

>  <Form> (1,171)
free base

>  <CAS> (1,171)
252917-06-9

>  <URL> (1,171)
http://selleckchem.com/products/CHIR-99021.html

$$$$
Flavopiridol hydrochloride.cdx
csChFnd80/04182514562D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,172)
1174

>  <Formula> (1,172)
C21H20ClNO5

>  <MolWeight> (1,172)
401.8402

>  <Cat> (1,172)
S1230

>  <Name> (1,172)
Flavopiridol (L86-8275)

>  <Synonyms> (1,172)
NSC 649890 HCl, HMR-1275, Alvocidib

>  <Target> (1,172)
Autophagy,CDK,HIV

>  <Form> (1,172)
Free Base

>  <CAS> (1,172)
146426-40-6

>  <URL> (1,172)
http://selleckchem.com/products/Flavopiridol.html

$$$$
Nolvadex (Tamoxifen Citrate).cdx
csChFnd80/04182514562D

 41 42  0  0  0  0  0  0  0  0999 V2000
    6.0368    8.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
  7 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 29 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 38  1  0  0  0  0
 33 41  1  0  0  0  0
 32 33  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
M  END
>  <Mol_ID> (1,173)
1175

>  <Formula> (1,173)
C32H37NO8

>  <MolWeight> (1,173)
563.63808

>  <Cat> (1,173)
S1238

>  <Name> (1,173)
Tamoxifen (ICI 46474)

>  <Synonyms> (1,173)
ICI 46474, (Z)-Tamoxifen, trans-Tamoxifen

>  <Target> (1,173)
Antineoplastic and Immunosuppressive Antibiotics,Apoptosis related,ATPase,Autophagy,Estrogen/progestogen Receptor,HSP (HSP90)

>  <Form> (1,173)
Free Base

>  <CAS> (1,173)
10540-29-1

>  <URL> (1,173)
http://selleckchem.com/products/Nolvadex.html

$$$$
Vinblastine sulfate.cdx
csChFnd80/04182514562D

 67 74  0  0  0  0  0  0  0  0999 V2000
   10.3017    8.1853    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.5141    8.8853    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2230   10.2547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8307   10.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2613    9.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8456    8.4527    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8860    9.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5949   10.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2634   11.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3017    9.5853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6615   11.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3745   10.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7266    6.7853    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7165    5.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0587    5.1678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.4311    7.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5041    5.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3059    3.9878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7223    3.9878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7223    2.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3017    5.3853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9017    4.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6892    8.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4768    6.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6892    6.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2686    6.0878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2686    4.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   12.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    9.6688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793   10.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564   11.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875   13.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521   13.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9832   14.8778    0.0000 N   0  0  1  0  0  0  0  0  0  0  0  0
    7.3479   15.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744   10.8014    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6720   12.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0671   12.0096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0570   12.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2814   14.1311    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3776   14.9941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6237   14.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6337   13.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0671   10.6096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1957   14.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9416    5.4785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1540    6.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3623    5.4809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7334    6.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9520    1.3951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9520    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9520    2.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5569    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3472    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  3  1  0  0  0  0
  2 10  1  6  0  0  0
  6 12  1  6  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  6  1  0  0  0  0
 15 16  1  1  0  0  0
 14 20  1  1  0  0  0
 14 21  1  6  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
  1 25  1  0  0  0  0
 25 26  1  0  0  0  0
 13 27  1  0  0  0  0
 26 27  1  0  0  0  0
 13 28  1  1  0  0  0
 27 29  1  0  0  0  0
 25 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 26  2  0  0  0  0
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 34 35  1  0  0  0  0
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 39 40  1  0  0  0  0
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 44 40  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 47 46  1  1  0  0  0
 47 48  1  0  0  0  0
 43 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 49 31  1  6  0  0  0
 48 53  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  1  0  0  0
 53 56  1  6  0  0  0
 51 57  1  6  0  0  0
 47 58  1  0  0  0  0
 51 58  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 59 62  1  0  0  0  0
 49 60  1  1  0  0  0
 11 12  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 55 56  1  0  0  0  0
 63 64  2  0  0  0  0
 63 65  2  0  0  0  0
 63 66  1  0  0  0  0
 63 67  1  0  0  0  0
M  END
>  <Mol_ID> (1,174)
1176

>  <Formula> (1,174)
C46H60N4O13S

>  <MolWeight> (1,174)
909.0526

>  <Cat> (1,174)
S4505

>  <Name> (1,174)
Vinblastine (NSC-49842) sulfate

>  <Synonyms> (1,174)
Vincaleukoblastine sulfate salt, 29060-LE, Exal, Velban, Velbe

>  <Target> (1,174)
AChR,Antineoplastic and Immunosuppressive Antibiotics,Apoptosis related,Autophagy,Microtubule Associated

>  <Form> (1,174)
sulfate

>  <CAS> (1,174)
143-67-9

>  <URL> (1,174)
http://selleckchem.com/products/vinblastine-sulfate.html

$$$$
Acetazolamide.cdx
csChFnd80/04182514562D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.7037    1.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8408    0.9301    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9689    1.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5290    3.0883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    3.0806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3027    1.3338    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3746    1.3069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7281    2.6676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8774    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6365    0.9085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3291    2.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6127    3.6090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  2  0  0  0  0
  3  6  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (1,175)
1177

>  <Formula> (1,175)
C4H6N4O3S2

>  <MolWeight> (1,175)
222.24544

>  <Cat> (1,175)
S4506

>  <Name> (1,175)
Acetazolamide

>  <Synonyms> (1,175)
Diamox

>  <Target> (1,175)
Carbonic Anhydrase

>  <Form> (1,175)
free base

>  <CAS> (1,175)
59-66-5

>  <URL> (1,175)
http://selleckchem.com/products/acetazolamide.html

$$$$
17-Hydroxyprogesterone.cdx
csChFnd80/04182514562D

 27 30  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6061    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1019    7.0045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4081    6.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9584    4.9950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    5.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 17 22  1  6  0  0  0
 11 23  1  6  0  0  0
 10 24  1  6  0  0  0
  5 25  1  1  0  0  0
 12 26  1  1  0  0  0
  9 27  1  1  0  0  0
M  END
>  <Mol_ID> (1,176)
1178

>  <Formula> (1,176)
C21H30O3

>  <MolWeight> (1,176)
330.4611

>  <Cat> (1,176)
S4507

>  <Name> (1,176)
17-Hydroxyprogesterone

>  <Synonyms> (1,176)
N/A

>  <Target> (1,176)
Estrogen/progestogen Receptor

>  <Form> (1,176)
free base

>  <CAS> (1,176)
68-96-2

>  <URL> (1,176)
http://selleckchem.com/products/17-hydroxyprogesterone.html

$$$$
Cefotaxime sodium.cdx
csChFnd80/04182514562D

 32 33  0  0  0  0  0  0  0  0999 V2000
    9.7458    4.2280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7458    5.6329    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9570    3.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3343    4.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3343    5.6329    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9620    6.3353    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1824    4.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9570    2.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3444    3.2381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3444    6.6228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1849    5.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3948    3.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1657    1.4278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7408    1.4234    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,177)
1179

>  <Formula> (1,177)
C16H16N5NaO7S2

>  <MolWeight> (1,177)
477.44731

>  <Cat> (1,177)
S4517

>  <Name> (1,177)
Cefotaxime sodium

>  <Synonyms> (1,177)
HR-756

>  <Target> (1,177)
Antibiotics,Antibiotics for Plant Cell Culture,Bacterial

>  <Form> (1,177)
Sodium Salt

>  <CAS> (1,177)
64485-93-4

>  <URL> (1,177)
http://selleckchem.com/products/cefotaxime-sodium.html

$$$$
Fenofibric acid.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (1,178)
1180

>  <Formula> (1,178)
C17H15ClO4

>  <MolWeight> (1,178)
318.7516

>  <Cat> (1,178)
S4527

>  <Name> (1,178)
Fenofibric acid

>  <Synonyms> (1,178)
NSC 281318, Trilipix, FNF acid

>  <Target> (1,178)
PPAR

>  <Form> (1,178)
free base

>  <CAS> (1,178)
42017-89-0

>  <URL> (1,178)
http://selleckchem.com/products/fenofibric-acid.html

$$$$
(-)-MK 801 maleate.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (1,179)
1181

>  <Formula> (1,179)
C20H19NO4

>  <MolWeight> (1,179)
337.36916

>  <Cat> (1,179)
S2857

>  <Name> (1,179)
(-)-Dizocilpine (MK 801) Maleate

>  <Synonyms> (1,179)
C13737

>  <Target> (1,179)
NMDAR

>  <Form> (1,179)
maleate

>  <CAS> (1,179)
121917-57-5

>  <URL> (1,179)
http://selleckchem.com/products/--mk-801-maleate.html

$$$$
(-)-MK 801 maleate.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (1,180)
1182

>  <Formula> (1,180)
C20H19NO4

>  <MolWeight> (1,180)
337.36916

>  <Cat> (1,180)
S2876

>  <Name> (1,180)
(+)-Dizocilpine (MK 801) Maleate

>  <Synonyms> (1,180)
N/A

>  <Target> (1,180)
NMDAR

>  <Form> (1,180)
maleate

>  <CAS> (1,180)
77086-22-7

>  <URL> (1,180)
http://selleckchem.com/products/mk-801-maleate.html

$$$$
Pentamidine isethionate.cdx
csChFnd80/04182514562D

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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 29 32  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 36 39  2  0  0  0  0
M  END
>  <Mol_ID> (1,181)
1183

>  <Formula> (1,181)
C23H36N4O10S2

>  <MolWeight> (1,181)
592.68274

>  <Cat> (1,181)
S4007

>  <Name> (1,181)
Pentamidine isethionate

>  <Synonyms> (1,181)
N/A

>  <Target> (1,181)
phosphatase

>  <Form> (1,181)
isethionate

>  <CAS> (1,181)
140-64-7

>  <URL> (1,181)
http://selleckchem.com/products/pentamidine-isethionate.html

$$$$
Esomeprazole sodium.cdx
csChFnd80/04182514562D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    1.3269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    3.5921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.8571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6039    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    8.3908    2.4595    0.0000 S   0  0  2  0  0  0  0  0  0  0  0  0
    9.0884    3.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4884    3.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0884    1.2513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1884    2.4553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5884    2.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2884    3.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5884    4.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1884    4.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4908    6.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2860    6.0884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6860    6.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6836    3.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 15  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,182)
1184

>  <Formula> (1,182)
C17H18N3NaO3S

>  <MolWeight> (1,182)
367.39789

>  <Cat> (1,182)
S2233

>  <Name> (1,182)
Esomeprazole sodium

>  <Synonyms> (1,182)
(S)-Omeprazole sodium, (-)-Omeprazole sodium

>  <Target> (1,182)
ATPase

>  <Form> (1,182)
Sodium salt

>  <CAS> (1,182)
161796-78-7

>  <URL> (1,182)
http://selleckchem.com/products/esomeprazole-sodium.html

$$$$
NEXIUM (esomeprazole magnesium).cdx
csChFnd80/04182514562D

 49 52  0  0  0  0  0  0  0  0999 V2000
    2.4165    6.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.8016    0.0000 S   0  0  1  0  0  0  0  0  0  0  0  0
    8.4660    4.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.1968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6123    2.7117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9818    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7450    4.6735    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   10.6818    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0818    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7818    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0818    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7793    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1745    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1248    7.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1248    6.0412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3372    5.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5497    6.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5497    7.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3372    8.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7579    8.1388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9661    7.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7579    5.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3372    9.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9166    8.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7083    7.4412    0.0000 S   0  0  1  0  0  0  0  0  0  0  0  0
   12.5001    8.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7083    6.0461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3538    9.5311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9844    9.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2844    8.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2212    7.5694    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   10.2844   11.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8844   11.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1844    9.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8844    8.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1868   12.2429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7868   12.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5731    6.2454    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 28 33  1  0  0  0  0
 30 34  1  0  0  0  0
 25 35  1  0  0  0  0
 36 35  1  6  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 37 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 37  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 41  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
>  <Mol_ID> (1,183)
1185

>  <Formula> (1,183)
C34H36MgN6O6S2

>  <MolWeight> (1,183)
713.12124

>  <Cat> (1,183)
S1743

>  <Name> (1,183)
Esomeprazole magnesium

>  <Synonyms> (1,183)
NEXIUM

>  <Target> (1,183)
ATPase,Proton Pump

>  <Form> (1,183)
Magnesium salt

>  <CAS> (1,183)
161973-10-0

>  <URL> (1,183)
http://selleckchem.com/products/nexium-esomeprazole-magnesium.html

$$$$
Furazolidone.cdx
csChFnd80/04182514562D

 16 17  0  0  0  0  0  0  0  0999 V2000
    5.9282    2.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1745    2.2066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6696    2.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1742    4.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1836    3.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4906    3.0085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5733    4.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5638    2.9338    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.2473    2.3649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0528    1.6166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4536    4.0081    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0317    0.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9819    2.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6567    0.7340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0325    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  7  2  0  0  0  0
  6  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,184)
1186

>  <Formula> (1,184)
C8H7N3O5

>  <MolWeight> (1,184)
225.15828

>  <Cat> (1,184)
S4528

>  <Name> (1,184)
Furazolidone

>  <Synonyms> (1,184)
Furoxone

>  <Target> (1,184)
Bacterial

>  <Form> (1,184)
free base

>  <CAS> (1,184)
67-45-8

>  <URL> (1,184)
http://selleckchem.com/products/furazolidone.html

$$$$
Iopamidol.cdx
csChFnd80/04182514562D

 31 31  0  0  0  0  0  0  0  0999 V2000
    6.0623    6.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    6.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    8.4001    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    4.2001    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    6.3002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    8.4001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    6.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1247    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6997    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3371    6.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6997    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  7 13  1  0  0  0  0
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  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
 22 28  1  0  0  0  0
 22 29  1  6  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,185)
1187

>  <Formula> (1,185)
C17H22I3N3O8

>  <MolWeight> (1,185)
777.08529

>  <Cat> (1,185)
S4532

>  <Name> (1,185)
Iopamidol

>  <Synonyms> (1,185)
Iopamiro, Isovue, Iopamiron, Niopam, Solutrast,B-15000,SQ-13396

>  <Target> (1,185)
Others

>  <Form> (1,185)
free base

>  <CAS> (1,185)
60166-93-0

>  <URL> (1,185)
http://selleckchem.com/products/iopamidol.html

$$$$
Nitrofurantoin.cdx
csChFnd80/04182514562D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.6116    2.3306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3338    2.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4561    0.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8240    3.0306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3915    1.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0852    0.6583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4916    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8240    4.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0433    5.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3252    4.5449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2029    6.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2674    5.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5738    6.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6590    5.4267    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.5015    6.5448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2217    4.1448    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5  6  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,186)
1188

>  <Formula> (1,186)
C8H6N4O5

>  <MolWeight> (1,186)
238.15704

>  <Cat> (1,186)
S4536

>  <Name> (1,186)
Nitrofurantoin

>  <Synonyms> (1,186)
Macrodantin, Furadantine, Furadonine

>  <Target> (1,186)
Antibiotics,Bacterial

>  <Form> (1,186)
free base

>  <CAS> (1,186)
67-20-9

>  <URL> (1,186)
http://selleckchem.com/products/nitrofurantoin.html

$$$$
Acetylleucine.cdx
csChFnd80/04182514562D

 13 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.4249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    1.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7373    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.1249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  1 13  1  6  0  0  0
M  END
>  <Mol_ID> (1,187)
1189

>  <Formula> (1,187)
C8H15NO3

>  <MolWeight> (1,187)
173.2096

>  <Cat> (1,187)
S4514

>  <Name> (1,187)
Acetylleucine

>  <Synonyms> (1,187)
N-acetyl-L-leucine

>  <Target> (1,187)
Others

>  <Form> (1,187)
free base

>  <CAS> (1,187)
99-15-0

>  <URL> (1,187)
http://selleckchem.com/products/acetylleucine.html

$$$$
Bithionol.cdx
csChFnd80/04182514562D

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.6453    3.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8577    4.1791    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4173    4.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    2.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0732    3.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4173    5.5867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4814    1.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2663    4.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1083    2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2023    2.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2129    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4814    0.0199    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.5058    3.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2663    5.6032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3604    1.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5081    2.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7182    4.1808    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.3604    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 11  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  2  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,188)
1190

>  <Formula> (1,188)
C12H6Cl4O2S

>  <MolWeight> (1,188)
356.05184

>  <Cat> (1,188)
S4552

>  <Name> (1,188)
Bithionol

>  <Synonyms> (1,188)
Actamer

>  <Target> (1,188)
cAMP

>  <Form> (1,188)
free base

>  <CAS> (1,188)
97-18-7

>  <URL> (1,188)
http://selleckchem.com/products/bithionol.html

$$$$
Aminoguanidine (hydrochloride).cdx
csChFnd80/04182514562D

  6  4  0  0  0  0  0  0  0  0999 V2000
    2.4247    0.4238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    1.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.5235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    1.1238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1547    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  1  5  1  0  0  0  0
M  END
>  <Mol_ID> (1,189)
1191

>  <Formula> (1,189)
CH7ClN4

>  <MolWeight> (1,189)
110.54608

>  <Cat> (1,189)
S4548

>  <Name> (1,189)
Aminoguanidine hydrochloride

>  <Synonyms> (1,189)
Pimagedine, Guanyl hydrazine, Hydrazinecarboximidamide, Imino semicarbazide, Monoaminoguanidine

>  <Target> (1,189)
NOS

>  <Form> (1,189)
hydrochloride

>  <CAS> (1,189)
1937-19-5

>  <URL> (1,189)
http://selleckchem.com/products/aminoguanidine-hydrochloride.html

$$$$
Diethylcarbamazine (citrate).cdx
csChFnd80/04182514562D

 27 26  0  0  0  0  0  0  0  0999 V2000
    3.6248    2.6912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8372    3.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6144    1.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3991    3.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0493    2.6914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8372    4.7916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4152    0.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1879    2.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0493    1.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626    3.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2629    0.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4739    2.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8082    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0206    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2330    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0206    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4455    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6579    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8703    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2330    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6579    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0828    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8703    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  2  0  0  0  0
M  END
>  <Mol_ID> (1,190)
1192

>  <Formula> (1,190)
C16H29N3O8

>  <MolWeight> (1,190)
391.41676

>  <Cat> (1,190)
S4564

>  <Name> (1,190)
Diethylcarbamazine citrate

>  <Synonyms> (1,190)
N/A

>  <Target> (1,190)
Parasite

>  <Form> (1,190)
citrate

>  <CAS> (1,190)
1642-54-2

>  <URL> (1,190)
http://selleckchem.com/products/diethylcarbamazine-citrate.html

$$$$
Trihexyphenidyl (hydrochloride).cdx
csChFnd80/04182514562D

 23 24  0  0  0  0  0  0  0  0999 V2000
    6.0702    3.6253    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.7702    4.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3702    2.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8552    4.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2800    2.9268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1728    4.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0743    6.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9863    2.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    1.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6427    3.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8831    6.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7849    7.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2782    1.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303    4.3268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1864    7.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9740    0.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339    5.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147    3.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2207    6.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0034    5.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7420    0.5961    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,191)
1193

>  <Formula> (1,191)
C20H32ClNO

>  <MolWeight> (1,191)
337.92718

>  <Cat> (1,191)
S4542

>  <Name> (1,191)
Trihexyphenidyl hydrochloride

>  <Synonyms> (1,191)
Benzhexol hydrochloride, Artane hydrochloride

>  <Target> (1,191)
AChR

>  <Form> (1,191)
hydrochloride

>  <CAS> (1,191)
52-49-3

>  <URL> (1,191)
http://selleckchem.com/products/trihexyphenidyl-hydrochloride.html

$$$$
Trimetazidine (dihydrochloride).cdx
csChFnd80/04182514562D

 21 20  0  0  0  0  0  0  0  0999 V2000
    3.2683    4.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2660    2.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0571    4.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4819    4.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4773    2.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0524    2.1060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0594    6.3060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6932    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6909    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4750    0.7020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8412    2.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2730    7.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8481    7.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9022    2.0980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6863    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2753    8.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8504    8.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1158    2.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0640    9.1060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   11.9957    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.9957    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,192)
1194

>  <Formula> (1,192)
C14H24Cl2N2O3

>  <MolWeight> (1,192)
339.25796

>  <Cat> (1,192)
S4543

>  <Name> (1,192)
Trimetazidine dihydrochloride

>  <Synonyms> (1,192)
Yoshimilon, Kyurinett, Vastarel F

>  <Target> (1,192)
FAO

>  <Form> (1,192)
Dihydrochloride

>  <CAS> (1,192)
13171-25-0

>  <URL> (1,192)
http://selleckchem.com/products/trimetazidine-dihydrochloride.html

$$$$
Pantoprazole sodium.cdx
csChFnd80/04182514562D

 27 28  0  0  0  0  0  0  0  0999 V2000
    6.1061    3.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1061    1.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4621    3.6645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9055    3.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4621    1.3806    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    4.9055    1.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2406    2.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7115    3.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7115    1.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6358    2.5289    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    2.4788    3.9565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3497    1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3497    3.7099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2329    3.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7384    1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9565    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2329    1.8346    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.4390    2.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4390    0.1279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8211    2.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6864    3.7618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8211    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5413    1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5673    3.7618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4066    4.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1700    3.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1140    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8  9  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,193)
1195

>  <Formula> (1,193)
C16H14F2N3NaO4S

>  <MolWeight> (1,193)
405.3516364

>  <Cat> (1,193)
S4538

>  <Name> (1,193)
Pantoprazole sodium

>  <Synonyms> (1,193)
SKF96022 sodium, BY-1023 sodium

>  <Target> (1,193)
ATPase,Proton Pump

>  <Form> (1,193)
Free Base

>  <CAS> (1,193)
138786-67-1

>  <URL> (1,193)
http://selleckchem.com/products/pantoprazole-sodium.html

$$$$
Salicylic acid.cdx
csChFnd80/04182514562D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,194)
1196

>  <Formula> (1,194)
C7H6O3

>  <MolWeight> (1,194)
138.12074

>  <Cat> (1,194)
S4539

>  <Name> (1,194)
Salicylic acid

>  <Synonyms> (1,194)
2-Hydroxybenzoic acid

>  <Target> (1,194)
COX

>  <Form> (1,194)
free base

>  <CAS> (1,194)
69-72-7

>  <URL> (1,194)
http://selleckchem.com/products/salicylic-acid.html

$$$$
Methylene Blue.cdx
csChFnd80/04182514562D

 21 22  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0477    3.0335    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 14 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,195)
1197

>  <Formula> (1,195)
C16H18ClN3S

>  <MolWeight> (1,195)
319.85222

>  <Cat> (1,195)
S4535

>  <Name> (1,195)
Methylene Blue

>  <Synonyms> (1,195)
Basic Blue 9, Tetramethylthionine chloride, methylthioninium chloride, CI-52015

>  <Target> (1,195)
Dyes,Guanylate Cyclase,Microtubule Associated

>  <Form> (1,195)
free base

>  <CAS> (1,195)
61-73-4

>  <URL> (1,195)
http://selleckchem.com/products/methylene-blue.html

$$$$

csChFnd80/04182514562D

 32 33  0  0  0  0  0  0  0  0999 V2000
   13.1579    2.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9605    2.8089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1498    0.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3836    2.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7262    2.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9765    4.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9321    0.0008    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.3272    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5810    2.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7225    0.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5246    2.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1983    4.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5819    0.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7822    2.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5088    0.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2985    2.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2141    6.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0095    3.8854    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.7651    1.7461    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.8441    3.6511    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2823    0.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4068    6.9597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6082    6.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4230    8.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8300    6.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6448    9.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8463    8.3391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0728    9.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2822    8.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5080    8.9999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   28.9671    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   28.9671    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  2  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,196)
1198

>  <Formula> (1,196)
C22H28Cl2F3N3OS

>  <MolWeight> (1,196)
510.4434296

>  <Cat> (1,196)
S4569

>  <Name> (1,196)
Fluphenazine dihydrochloride

>  <Synonyms> (1,196)
Prolixin

>  <Target> (1,196)
Dopamine Receptor

>  <Form> (1,196)
dihydrochloride

>  <CAS> (1,196)
146-56-5

>  <URL> (1,196)
http://selleckchem.com/products/fluphenazine-dihydrochloride.html

$$$$
S4516 (+)-Camphor.cdx
csChFnd80/04182514562D

 11 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    1.6574    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.7041    1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4060    2.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7020    2.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540    2.8686    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3545    4.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421    4.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7168    5.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6520    0.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2383    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  2  0  0  0  0
M  END
>  <Mol_ID> (1,197)
1199

>  <Formula> (1,197)
C10H16O

>  <MolWeight> (1,197)
152.23344

>  <Cat> (1,197)
S4516

>  <Name> (1,197)
(+)-Camphor

>  <Synonyms> (1,197)
D-(+)-camphor, (1R)-(+)-camphor

>  <Target> (1,197)
Fungal,TRP Channel

>  <Form> (1,197)
free base

>  <CAS> (1,197)
464-49-3

>  <URL> (1,197)
http://selleckchem.com/products/positive-rotation-camphor.html

$$$$
S4593 Chlormadinone acetate.cdx
csChFnd80/04182514562D

 31 34  0  0  0  0  0  0  0  0999 V2000
    8.5829    6.0647    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2530    5.6262    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3672    4.9638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6204    7.0047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2956    7.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2530    4.2135    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0109    6.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2384    7.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5926    3.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9502    6.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3448    8.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9702    7.8794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0304    3.5122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8321    5.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2425    5.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9926    7.5015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0498    2.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6241    3.5024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8709    1.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6436    2.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4111    4.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6045    4.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8905    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4549    1.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    3.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2323    2.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0304    4.9393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8370    2.8059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
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  2  8  1  1  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  6  9  1  0  0  0  0
  6 29  1  6  0  0  0
  7 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 30  1  1  0  0  0
 14 17  1  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  6  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  1  0  0  0
 20 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
>  <Mol_ID> (1,198)
1200

>  <Formula> (1,198)
C23H29ClO4

>  <MolWeight> (1,198)
404.92696

>  <Cat> (1,198)
S4593

>  <Name> (1,198)
Chlormadinone acetate

>  <Synonyms> (1,198)
Gestafortin

>  <Target> (1,198)
5-alpha Reductase,Androgen Receptor

>  <Form> (1,198)
free base

>  <CAS> (1,198)
302-22-7

>  <URL> (1,198)
http://selleckchem.com/products/chlormadinone-acetate.html

$$$$
Urethane.cdx
csChFnd80/04182514562D

  6  5  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
M  END
>  <Mol_ID> (1,199)
1201

>  <Formula> (1,199)
C3H7NO2

>  <MolWeight> (1,199)
89.09318

>  <Cat> (1,199)
S4544

>  <Name> (1,199)
Urethane

>  <Synonyms> (1,199)
Carbamic acid ethyl ester, Ethyl carbamate, Ethylurethane

>  <Target> (1,199)
Bacterial

>  <Form> (1,199)
free base

>  <CAS> (1,199)
51-79-6

>  <URL> (1,199)
http://selleckchem.com/products/urethane.html

$$$$
S4597 Lercanidipine (hydrochloride).cdx
csChFnd80/04182514562D

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    3.6428    5.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6428    6.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8631    7.2724    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0636    6.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0636    5.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8486    4.4701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4272    7.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2101    6.5669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2817    7.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2817    8.6744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5012    6.5785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8631    8.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    9.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379   10.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8617   11.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0609   10.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0609    9.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4138   11.4570    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4138   12.8403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1870   10.7487    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   10.4112    6.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9225    7.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8112    6.0620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5112    7.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5112    4.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9112    4.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6112    3.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9112    2.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5113    2.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8114    1.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.9112    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6112    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0113    3.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7113    2.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1112    2.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8112    3.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1112    4.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7112    4.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2950    1.4355    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
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  2  7  1  0  0  0  0
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 10 12  1  0  0  0  0
  4 10  1  0  0  0  0
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 15 16  1  0  0  0  0
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 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 15 19  1  0  0  0  0
  3 13  1  0  0  0  0
  5 22  1  0  0  0  0
  1 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 33 38  2  0  0  0  0
 32 33  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 39 44  2  0  0  0  0
 32 39  1  0  0  0  0
 28 30  1  0  0  0  0
 25 28  1  0  0  0  0
 12 24  1  0  0  0  0
  9 45  1  0  0  0  0
M  END
>  <Mol_ID> (1,200)
1202

>  <Formula> (1,200)
C36H42ClN3O6

>  <MolWeight> (1,200)
648.18818

>  <Cat> (1,200)
S4597

>  <Name> (1,200)
Lercanidipine hydrochloride

>  <Synonyms> (1,200)
Zanidip (hydrochloride), Masnidipine (hydrochloride)

>  <Target> (1,200)
Calcium Channel

>  <Form> (1,200)
hydrochloride

>  <CAS> (1,200)
132866-11-6

>  <URL> (1,200)
http://selleckchem.com/products/lercanidipine-hydrochloride.html

$$$$
S4596 Cefixime.cdx
csChFnd80/04182514562D

 31 33  0  0  0  0  0  0  0  0999 V2000
    9.6620    2.8119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6698    4.2109    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8680    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2673    2.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2687    4.2187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8919    4.9017    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.0893    2.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8680    0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2773    1.8284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    5.2086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0985    4.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3017    2.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0775    0.0034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9268    4.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3168    5.5657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
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  2  6  1  0  0  0  0
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  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
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  7 12  1  0  0  0  0
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 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (1,201)
1203

>  <Formula> (1,201)
C16H15N5O7S2

>  <MolWeight> (1,201)
453.4496

>  <Cat> (1,201)
S4596

>  <Name> (1,201)
Cefixime

>  <Synonyms> (1,201)
Cefixima, Cefiximum, Cephoral, Cefspan, FR-17027, FK-027, CL-284635

>  <Target> (1,201)
Antibiotics,Antineoplastic and Immunosuppressive Antibiotics,Bacterial

>  <Form> (1,201)
free base

>  <CAS> (1,201)
79350-37-1

>  <URL> (1,201)
http://selleckchem.com/products/cefixime.html

$$$$
S4595 Cefazolin (sodium).cdx
csChFnd80/04182514562D

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    9.6425    3.4483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6462    2.0326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4506    4.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0414    3.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0451    2.0362    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4579    1.3356    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2170    3.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4469    5.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0372    4.4304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0460    1.0574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2207    2.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0363    4.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2097    6.2341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6351    6.2405    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.3643    1.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8310    3.4357    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.3760    0.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7044    2.7992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6109    4.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7169    0.8640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3319    3.5420    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4774    5.5135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2103    2.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8284    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3986    4.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0949    5.8032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5878    2.1305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9976    0.7902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9585    6.2429    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  2  0  0  0  0
 24 28  2  0  0  0  0
 25 29  1  0  0  0  0
 25 26  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,202)
1204

>  <Formula> (1,202)
C14H13N8NaO4S3

>  <MolWeight> (1,202)
476.48899

>  <Cat> (1,202)
S4595

>  <Name> (1,202)
Cefazolin Sodium

>  <Synonyms> (1,202)
cefazoline sodium, cephazolin sodium, Ancef

>  <Target> (1,202)
Antibiotics,Bacterial

>  <Form> (1,202)
sodium

>  <CAS> (1,202)
27164-46-1

>  <URL> (1,202)
http://selleckchem.com/products/cefazolin-sodium.html

$$$$
S4583 Butamben.cdx
csChFnd80/04182514562D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,203)
1205

>  <Formula> (1,203)
C11H15NO2

>  <MolWeight> (1,203)
193.2423

>  <Cat> (1,203)
S4583

>  <Name> (1,203)
Butamben

>  <Synonyms> (1,203)
Butyl 4-aminobenzoate

>  <Target> (1,203)
Potassium Channel

>  <Form> (1,203)
free base

>  <CAS> (1,203)
94-25-7

>  <URL> (1,203)
http://selleckchem.com/products/butamben.html

$$$$
Cefuroxime sodium.cdx
csChFnd80/04182514562D

 31 32  0  0  0  0  0  0  0  0999 V2000
    7.2743    6.0652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    6.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8493    6.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8493    4.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0626    3.9651    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2743    4.6654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6742    4.6654    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6738    6.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    8.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8391    8.8662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2640    8.8543    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.6713    7.0627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6591    3.6805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0188    4.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3812    5.4092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0088    3.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6464    1.7146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2941    1.3523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9318    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4491    2.5482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3611    3.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8648    4.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2627    4.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6230    3.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    6.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4216    6.0520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2157    6.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2157    8.1445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6607    8.8879    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.6472    3.3125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  2  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  1  0  0  0
  8 12  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
  6 31  1  6  0  0  0
M  END
>  <Mol_ID> (1,204)
1206

>  <Formula> (1,204)
C16H15N4NaO8S

>  <MolWeight> (1,204)
446.36707

>  <Cat> (1,204)
S4620

>  <Name> (1,204)
Cefuroxime sodium

>  <Synonyms> (1,204)
N/A

>  <Target> (1,204)
¦Â-lactamase

>  <Form> (1,204)
sodium

>  <CAS> (1,204)
56238-63-2

>  <URL> (1,204)
http://selleckchem.com/products/cefuroxime-sodium.html

$$$$
S4619 Itopride hydrochloride.cdx
csChFnd80/04182514562D

 27 27  0  0  0  0  0  0  0  0999 V2000
    4.8175    2.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6130    2.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8175    0.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0050    2.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001    2.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6130    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2430    2.1226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0050    4.2029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001    0.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2294    2.8048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4726    2.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1705    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0674    2.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6939    2.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6939    0.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9236    2.8637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9236    0.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1362    2.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1362    0.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3912    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6210    0.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8505    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0803    0.6991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2929    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0803    2.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5753    3.1559    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,205)
1207

>  <Formula> (1,205)
C20H27ClN2O4

>  <MolWeight> (1,205)
394.89238

>  <Cat> (1,205)
S4619

>  <Name> (1,205)
Itopride hydrochloride

>  <Synonyms> (1,205)
Ganaton, HSR803

>  <Target> (1,205)
AChR

>  <Form> (1,205)
hydrochloride

>  <CAS> (1,205)
122892-31-3

>  <URL> (1,205)
http://selleckchem.com/products/itopride-hydrochloride.html

$$$$

csChFnd80/04182514562D

 29 27  0  0  0  0  0  0  0  0999 V2000
   11.8884    2.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0992    2.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8884    0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6708    2.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0992    4.1763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3163    2.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6717    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0986    0.0037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4462    2.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3130    4.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3163    0.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4450    0.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5326    4.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3130    6.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2322    0.0080    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.7510    4.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5356    6.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9605    4.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7510    6.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9605    2.7810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9602    6.9744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1676    2.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7516    2.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1676    0.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7516    0.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7708    9.5412    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.3708    9.5412    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   22.7732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   22.7732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,206)
1208

>  <Formula> (1,206)
C20H28Cl3N3O3

>  <MolWeight> (1,206)
464.81362

>  <Cat> (1,206)
S4589

>  <Name> (1,206)
Amodiaquine dihydrochloride dihydrate

>  <Synonyms> (1,206)
N/A

>  <Target> (1,206)
Histone Methyltransferase,HNMT,Transferase

>  <Form> (1,206)
dihydrochloride dihydrate

>  <CAS> (1,206)
6398-98-7

>  <URL> (1,206)
http://selleckchem.com/products/amodiaquine-dihydrochloride-dihydrate.html

$$$$
S4625 Alcaftadine.cdx
csChFnd80/04182514562D

 23 26  0  0  0  0  0  0  0  0999 V2000
    2.3905    6.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4088    3.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8491    3.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6997   10.1490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8845    2.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6535    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2597    5.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
  5  2  1  0  0  0  0
  9  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  3  2  0  0  0  0
  6  4  1  0  0  0  0
 13  5  1  0  0  0  0
  6  5  2  0  0  0  0
 11  7  2  0  0  0  0
 19  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15  8  1  0  0  0  0
 12  9  1  0  0  0  0
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 20 10  1  0  0  0  0
 10 18  1  0  0  0  0
 21 11  1  0  0  0  0
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 18 14  1  0  0  0  0
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 22 19  2  0  0  0  0
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 23 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,207)
1209

>  <Formula> (1,207)
C19H21N3O

>  <MolWeight> (1,207)
307.38954

>  <Cat> (1,207)
S4625

>  <Name> (1,207)
Alcaftadine

>  <Synonyms> (1,207)
Lastacaft, R89674

>  <Target> (1,207)
Histamine Receptor

>  <Form> (1,207)
free base

>  <CAS> (1,207)
147084-10-4

>  <URL> (1,207)
http://selleckchem.com/products/alcaftadine.html

$$$$
S4630 Diazoxide.cdx
csChFnd80/04182514562D

 14 15  0  0  0  0  0  0  0  0999 V2000
    3.6503    3.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6503    2.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8681    4.0923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4358    4.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8681    1.3267    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4358    1.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0860    3.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2179    3.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0860    2.0171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1537    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6436    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2179    2.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3039    4.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3267    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
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  5 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,208)
1210

>  <Formula> (1,208)
C8H7ClN2O2S

>  <MolWeight> (1,208)
230.67138

>  <Cat> (1,208)
S4630

>  <Name> (1,208)
Diazoxide

>  <Synonyms> (1,208)
Sch-6783, SRG-95213, Proglycem

>  <Target> (1,208)
ADC Cytotoxin,Potassium Channel

>  <Form> (1,208)
free base

>  <CAS> (1,208)
364-98-7

>  <URL> (1,208)
http://selleckchem.com/products/diazoxide.html

$$$$
S4626 ETHOSUXIMIDE.cdx
csChFnd80/04182514562D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.1838    2.1437    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6200    0.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8050    2.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1131    3.1837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838    3.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4892    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0022    0.4327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3588    0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4852    2.9053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  6  8  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
>  <Mol_ID> (1,209)
1211

>  <Formula> (1,209)
C7H11NO2

>  <MolWeight> (1,209)
141.16774

>  <Cat> (1,209)
S4626

>  <Name> (1,209)
Ethosuximide

>  <Synonyms> (1,209)
Zarontin

>  <Target> (1,209)
Calcium Channel

>  <Form> (1,209)
free base

>  <CAS> (1,209)
77-67-8

>  <URL> (1,209)
http://selleckchem.com/products/ethosuximide.html

$$$$
S4618 Fenoldopam (mesylate).cdx
csChFnd80/04182514562D

 26 27  0  0  0  0  0  0  0  0999 V2000
    3.6362    6.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7484    5.4602    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0906    5.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7091    7.0224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1061    8.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7571    8.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6484    7.7492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    8.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2221    7.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4177    5.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4360    4.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1411    3.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7526    2.3503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8108    1.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1058    1.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4942    3.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4983    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0097    8.4676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3659    3.6529    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.3659    5.0529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3659    2.2529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  1 11  2  0  0  0  0
  1  7  1  0  0  0  0
 10 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 16 19  1  0  0  0  0
  2 13  1  0  0  0  0
  8 20  1  0  0  0  0
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 22 23  1  0  0  0  0
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 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,210)
1212

>  <Formula> (1,210)
C17H20ClNO6S

>  <MolWeight> (1,210)
401.8618

>  <Cat> (1,210)
S4618

>  <Name> (1,210)
Fenoldopam mesylate

>  <Synonyms> (1,210)
SKF 82526 (mesylate), Fenoldopam methanesulfonate, Corlopam mesylate

>  <Target> (1,210)
Dopamine Receptor

>  <Form> (1,210)
mesylate

>  <CAS> (1,210)
67227-57-0

>  <URL> (1,210)
http://selleckchem.com/products/fenoldopam-mesylate.html

$$$$
S4640 Lesinurad.cdx
csChFnd80/04182514562D

 24 27  0  0  0  0  0  0  0  0999 V2000
    7.2704    7.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9182    8.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2604    8.8203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6328    6.4780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9282    7.2027    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    8.9668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1641    8.9668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5967    7.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    6.8124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    7.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  1  4  1  0  0  0  0
  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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  6 10  2  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 11 20  2  0  0  0  0
 15 20  1  0  0  0  0
 21 22  1  0  0  0  0
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 21 23  1  0  0  0  0
 14 21  1  0  0  0  0
  9 11  1  0  0  0  0
 10 24  1  0  0  0  0
  5  8  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (1,211)
1213

>  <Formula> (1,211)
C17H14BrN3O2S

>  <MolWeight> (1,211)
404.28096

>  <Cat> (1,211)
S4640

>  <Name> (1,211)
Lesinurad

>  <Synonyms> (1,211)
RDEA 594, RDEA-594, RDEA594

>  <Target> (1,211)
OAT

>  <Form> (1,211)
free base

>  <CAS> (1,211)
878672-00-5

>  <URL> (1,211)
http://selleckchem.com/products/lesinurad.html

$$$$

csChFnd80/04182514562D

 49 50  0  0  0  0  0  0  0  0999 V2000
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   14.5761    3.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3168    2.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8356    2.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5761    4.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0019    1.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1504    1.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8543    3.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2797    3.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2800    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8724    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4840    0.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6869    0.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3723    5.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7801    5.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2064    3.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9460    2.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5212    1.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6497    1.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3723    6.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7801    6.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5761    8.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 13  2  0  0  0  0
  9 12  1  0  0  0  0
  9 14  2  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 15  1  0  0  0  0
 11 17  2  0  0  0  0
 12 16  1  0  0  0  0
 12 18  2  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  2  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  2  0  0  0  0
 30 33  1  0  0  0  0
 30 36  2  0  0  0  0
 31 34  1  0  0  0  0
 31 35  2  0  0  0  0
 32 41  1  0  0  0  0
 32 42  1  0  0  0  0
 33 38  1  0  0  0  0
 33 40  2  0  0  0  0
 34 37  1  0  0  0  0
 34 39  2  0  0  0  0
 35 43  1  0  0  0  0
 36 44  1  0  0  0  0
 37 38  2  0  0  0  0
 39 45  1  0  0  0  0
 40 46  1  0  0  0  0
 41 47  1  0  0  0  0
 42 48  1  0  0  0  0
 43 45  2  0  0  0  0
 44 46  2  0  0  0  0
M  END
>  <Mol_ID> (1,212)
1214

>  <Formula> (1,212)
C42H50Cl2N2O3

>  <MolWeight> (1,212)
701.764

>  <Cat> (1,212)
S4635

>  <Name> (1,212)
Cyproheptadine hydrochloride sesquihydrate

>  <Synonyms> (1,212)
Periactin hydrochloride, Peritol

>  <Target> (1,212)
5-HT Receptor,SETD

>  <Form> (1,212)
hydrochloride sesquihydrate

>  <CAS> (1,212)
41354-29-4

>  <URL> (1,212)
https://www.selleckchem.com/products/cyproheptadine-hydrochloride-sesquihydrate.html

$$$$
S4610 Mebendazole.cdx
csChFnd80/04182514562D

 22 24  0  0  0  0  0  0  0  0999 V2000
    7.2453    2.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2453    0.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    2.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5933    2.5145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5754    0.2465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0401    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8716    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4104    1.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8170    0.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6223    2.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8104    1.3697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4484    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6223    4.2650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5093    2.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2045    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4484    0.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9104    2.5803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8098    3.7918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    0.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6101    3.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,213)
1215

>  <Formula> (1,213)
C16H13N3O3

>  <MolWeight> (1,213)
295.29272

>  <Cat> (1,213)
S4610

>  <Name> (1,213)
Mebendazole

>  <Synonyms> (1,213)
Vermox, Telmin, Pantelmin, Mebenvet

>  <Target> (1,213)
Parasite

>  <Form> (1,213)
free base

>  <CAS> (1,213)
31431-39-7

>  <URL> (1,213)
http://selleckchem.com/products/mebendazole.html

$$$$
S4604 Levofloxacin hydrate.cdx
csChFnd80/04182514562D

 27 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.1805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    7.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    7.1805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    8.3929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2000    9.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    8.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    7.1805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    5.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.7556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    5.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    5.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    4.7556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    4.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    3.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    3.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.3307    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.5432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    5.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3612    0.0000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 18  1  0  0  0  0
 11 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
  3 23  1  0  0  0  0
 23 24  2  0  0  0  0
 22 25  1  0  0  0  0
  5 25  1  0  0  0  0
 10 25  2  0  0  0  0
  2 26  1  0  0  0  0
A   27
0.5H2O
M  END
>  <Mol_ID> (1,214)
1216

>  <Formula> (1,214)
C18H20FN3O4R

>  <MolWeight> (1,214)
361.3675032

>  <Cat> (1,214)
S4604

>  <Name> (1,214)
Levofloxacin hydrate

>  <Synonyms> (1,214)
Levofloxacin hemihydrate, Levaquin hydrate, Tavanic hydrate, Quixin hydrate, Iquix hydrate, Cravit hydrate

>  <Target> (1,214)
Topoisomerase

>  <Form> (1,214)
hydrate

>  <CAS> (1,214)
138199-71-0

>  <URL> (1,214)
http://selleckchem.com/products/levofloxacin-hydrate.html

$$$$
S4603 Gallic acid.cdx
csChFnd80/04182514562D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6  9  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,215)
1217

>  <Formula> (1,215)
C7H6O5

>  <MolWeight> (1,215)
170.11954

>  <Cat> (1,215)
S4603

>  <Name> (1,215)
Gallic acid

>  <Synonyms> (1,215)
3,4,5-Trihydroxybenzoic acid, Gallate, Benzoic acid

>  <Target> (1,215)
ROS

>  <Form> (1,215)
free base

>  <CAS> (1,215)
149-91-7

>  <URL> (1,215)
http://selleckchem.com/products/gallic-acid.html

$$$$
S4609 Diflunisal.cdx
csChFnd80/04182514562D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
M  END
>  <Mol_ID> (1,216)
1218

>  <Formula> (1,216)
C13H8F2O3

>  <MolWeight> (1,216)
250.1976264

>  <Cat> (1,216)
S4609

>  <Name> (1,216)
Diflunisal

>  <Synonyms> (1,216)
Dolobid, Dolobis, Flovacil, Fluniget,MK-647

>  <Target> (1,216)
COX

>  <Form> (1,216)
free base

>  <CAS> (1,216)
22494-42-4

>  <URL> (1,216)
http://selleckchem.com/products/diflunisal.html

$$$$
S4638 Desogestrel.cdx
csChFnd80/04182514562D

 27 30  0  0  0  0  0  0  0  0999 V2000
    6.0611    4.1866    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0611    2.8075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4034    4.5918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7964    4.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0611    5.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8415    2.1117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4034    2.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1768    3.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4034    5.9587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219    4.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8824    6.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219    2.8075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8415    0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3163    4.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4433    2.1117    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6219    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4433    0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2196    2.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2196    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0611    1.3627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8415    3.2126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219    1.5879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4227    3.2740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7395    5.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0738    5.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 22  1  6  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 23  1  1  0  0  0
  7  8  1  0  0  0  0
 10 14  2  0  0  0  0
 10 12  1  0  0  0  0
 12 15  1  0  0  0  0
 12 24  1  6  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 25  1  1  0  0  0
 16 17  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
  3 26  1  6  0  0  0
 26 27  3  0  0  0  0
M  END
>  <Mol_ID> (1,217)
1219

>  <Formula> (1,217)
C22H30O

>  <MolWeight> (1,217)
310.473

>  <Cat> (1,217)
S4638

>  <Name> (1,217)
Desogestrel

>  <Synonyms> (1,217)
Cerazette, Desogen, Desogestrelum, Org-2969

>  <Target> (1,217)
Estrogen/progestogen Receptor

>  <Form> (1,217)
free base

>  <CAS> (1,217)
54024-22-5

>  <URL> (1,217)
http://selleckchem.com/products/desogestrel.html

$$$$
S4633 Isosorbide Mononitrate.cdx
csChFnd80/04182514562D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.1582    3.3601    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1582    4.7831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4956    2.9399    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8155    2.9399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8290    5.2065    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5003    5.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3214    4.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9332    1.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3965    6.5357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3017    1.3276    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.2901    2.3160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7393    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1582    1.9623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1582    6.1809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 14  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 15  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  4  9  1  0  0  0  0
  5 10  1  6  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,218)
1220

>  <Formula> (1,218)
C6H9NO6

>  <MolWeight> (1,218)
191.13876

>  <Cat> (1,218)
S4633

>  <Name> (1,218)
Isosorbide Mononitrate

>  <Synonyms> (1,218)
Isosorbide-5-mononitrate, Elantan, Monoket, Mononit, Imdur, Corangin

>  <Target> (1,218)
Others

>  <Form> (1,218)
Free Base

>  <CAS> (1,218)
16051-77-7

>  <URL> (1,218)
http://selleckchem.com/products/isosorbide-mononitrate.html

$$$$
S4656 Parecoxib.cdx
csChFnd80/04182514562D

 26 28  0  0  0  0  0  0  0  0999 V2000
    7.8131    6.6219    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6269    7.7611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6628    0.7876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5358    2.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0662    2.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8334    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9541    0.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0233    7.6257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9993    5.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9496    5.8101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6712    7.4377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3496    3.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2307    3.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8328    8.7589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5995    5.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5695    4.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7276    3.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7908    4.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6060    6.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2905    0.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8373    3.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7864    4.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9899    6.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9464    5.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5534    5.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  9  1  1  0  0  0  0
 10  1  2  0  0  0  0
 11  1  2  0  0  0  0
  8  2  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4 12  1  0  0  0  0
  5  4  1  0  0  0  0
  7  4  2  0  0  0  0
 13  5  1  0  0  0  0
  6  7  1  0  0  0  0
 20  7  1  0  0  0  0
 14  8  2  0  0  0  0
 19  8  1  0  0  0  0
 15  9  2  0  0  0  0
 16  9  1  0  0  0  0
 12 17  1  0  0  0  0
 18 12  2  0  0  0  0
 21 13  1  0  0  0  0
 22 13  2  0  0  0  0
 18 15  1  0  0  0  0
 17 16  2  0  0  0  0
 23 19  1  0  0  0  0
 24 21  2  0  0  0  0
 25 22  1  0  0  0  0
 24 26  1  0  0  0  0
 26 25  2  0  0  0  0
M  END
>  <Mol_ID> (1,219)
1221

>  <Formula> (1,219)
C19H18N2O4S

>  <MolWeight> (1,219)
370.42222

>  <Cat> (1,219)
S4656

>  <Name> (1,219)
Parecoxib

>  <Synonyms> (1,219)
SC-69124, Valus-P, Vorth-P

>  <Target> (1,219)
COX

>  <Form> (1,219)
free base

>  <CAS> (1,219)
198470-84-7

>  <URL> (1,219)
http://selleckchem.com/products/parecoxib.html

$$$$
S4588 Docusate (Sodium).cdx
csChFnd80/04182514562D

 29 27  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6669    0.0281    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,220)
1222

>  <Formula> (1,220)
C20H37NaO7S

>  <MolWeight> (1,220)
444.55835

>  <Cat> (1,220)
S4588

>  <Name> (1,220)
Docusate Sodium

>  <Synonyms> (1,220)
Aerosol OT, Bis(2-ethylhexyl) sulfosuccinate sodium salt, Constonate

>  <Target> (1,220)
Opioid Receptor

>  <Form> (1,220)
sodium salt

>  <CAS> (1,220)
577-11-7

>  <URL> (1,220)
http://selleckchem.com/products/docusate-sodium.html

$$$$
S4657 Eslicarbazepine Acetate.cdx
csChFnd80/04182514562D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.9398    2.1276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6888    2.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3447    4.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9339    0.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2278    5.2265    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1872    2.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5165    4.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5938    5.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6399    6.4971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2413    6.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7058    0.0555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6580    7.8845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1300    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6885    1.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0003    4.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2001    1.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8624    4.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4286    5.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3441    2.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5459    2.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8753    3.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  6  1  1  0  0  0  0
  3  2  2  0  0  0  0
 14  2  1  0  0  0  0
  5  3  1  0  0  0  0
 15  3  1  0  0  0  0
 11  4  2  0  0  0  0
 13  4  1  0  0  0  0
  5  9  1  1  0  0  0
  8  5  1  0  0  0  0
  7  6  2  0  0  0  0
 16  6  1  0  0  0  0
  8  7  1  0  0  0  0
 17  7  1  0  0  0  0
 10  9  1  0  0  0  0
 12 10  2  0  0  0  0
 18 10  1  0  0  0  0
 19 14  2  0  0  0  0
 20 15  2  0  0  0  0
 21 16  2  0  0  0  0
 17 22  2  0  0  0  0
 20 19  1  0  0  0  0
 22 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,221)
1223

>  <Formula> (1,221)
C17H16N2O3

>  <MolWeight> (1,221)
296.32054

>  <Cat> (1,221)
S4657

>  <Name> (1,221)
Eslicarbazepine Acetate

>  <Synonyms> (1,221)
BIA 2093, Zebinix, Exalief, Stedesa, Aptiom

>  <Target> (1,221)
BACE,Sodium Channel

>  <Form> (1,221)
free base

>  <CAS> (1,221)
236395-14-5

>  <URL> (1,221)
http://selleckchem.com/products/eslicarbazepine-acetate.html

$$$$
S4650 Atipamezole.cdx
csChFnd80/04182514562D

 16 18  0  0  0  0  0  0  0  0999 V2000
    4.6235    2.8173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6617    1.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8040    3.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8040    1.6801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6135    3.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    0.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0335    2.2293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419    3.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419    2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3234    5.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8114    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7421    1.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2411    4.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2411    1.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
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 11 12  2  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,222)
1224

>  <Formula> (1,222)
C14H16N2

>  <MolWeight> (1,222)
212.29024

>  <Cat> (1,222)
S4650

>  <Name> (1,222)
Atipamezole

>  <Synonyms> (1,222)
MPV-1248, MPV1248, MPV 1248, Antisedan

>  <Target> (1,222)
Adrenergic Receptor

>  <Form> (1,222)
Free Base

>  <CAS> (1,222)
104054-27-5

>  <URL> (1,222)
http://selleckchem.com/products/atipamezole.html

$$$$
S4649 Atipamezole hydrochloride.cdx
csChFnd80/04182514562D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.5879    3.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8496    3.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8015    4.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7686    2.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4579    3.0932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4579    4.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5046    1.6348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0945    2.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1282    1.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8825    4.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5918    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
 11  1  1  0  0  0  0
  3  2  1  0  0  0  0
 10  2  2  0  0  0  0
  9  3  2  0  0  0  0
  7  4  1  0  0  0  0
  6  5  1  0  0  0  0
 13  6  1  0  0  0  0
  7  6  2  0  0  0  0
 12  7  1  0  0  0  0
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 14 11  1  0  0  0  0
 15 12  2  0  0  0  0
 16 13  2  0  0  0  0
 16 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,223)
1225

>  <Formula> (1,223)
C14H17ClN2

>  <MolWeight> (1,223)
248.75118

>  <Cat> (1,223)
S4649

>  <Name> (1,223)
Atipamezole hydrochloride

>  <Synonyms> (1,223)
Antisedan, MPV-1248 hydrochloride, MPV1248 hydrochloride, MPV 1248 hydrochloride

>  <Target> (1,223)
Adrenergic Receptor

>  <Form> (1,223)
hydrochloride

>  <CAS> (1,223)
104075-48-1

>  <URL> (1,223)
http://selleckchem.com/products/atipamezole-hydrochloride.html

$$$$
S4641 Tedizolid Phosphate.cdx
csChFnd80/04182514562D

 31 34  0  0  0  0  0  0  0  0999 V2000
   15.2414    3.4663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9099    3.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0871    2.7663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9100    1.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2414    2.0663    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4773    5.2304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3740    1.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6530    1.8128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6871    2.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9871    1.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5871    1.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8871    2.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5871    3.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9871    3.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8871    0.3414    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6871    2.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3871    1.5539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1326    3.4663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    2.0663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    1.6338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2871    2.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7856    0.9899    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.7956    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7755    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6948    2.0545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  7  8  1  0  0  0  0
  5  7  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
 11 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 22 26  2  0  0  0  0
 23 27  1  0  0  0  0
 16 26  1  0  0  0  0
 12 19  1  0  0  0  0
  3  9  1  0  0  0  0
  8 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,224)
1226

>  <Formula> (1,224)
C17H16FN6O6P

>  <MolWeight> (1,224)
450.3177042

>  <Cat> (1,224)
S4641

>  <Name> (1,224)
Tedizolid Phosphate

>  <Synonyms> (1,224)
TR-701FA

>  <Target> (1,224)
Antibiotics

>  <Form> (1,224)
free base

>  <CAS> (1,224)
856867-55-5

>  <URL> (1,224)
http://selleckchem.com/products/tedizolid-phosphate.html

$$$$
S4634 SULFADIAZINE SODIUM.cdx
csChFnd80/04182514562D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6463    2.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8587    2.7684    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4170    2.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6463    0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0711    3.4684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5573    1.5583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1573    3.9832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2013    2.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4342    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2815    2.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0711    4.8708    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    1.2013    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4915    3.4682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2815    1.3757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7105    2.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5003    0.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7105    1.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,225)
1227

>  <Formula> (1,225)
C10H9N4NaO2S

>  <MolWeight> (1,225)
272.25883

>  <Cat> (1,225)
S4634

>  <Name> (1,225)
Sodium sulfadiazine

>  <Synonyms> (1,225)
Sulfadiazin-natrium

>  <Target> (1,225)
Bacterial

>  <Form> (1,225)
Sodium salt

>  <CAS> (1,225)
547-32-0

>  <URL> (1,225)
http://selleckchem.com/products/sodium-sulfadiazine.html

$$$$
Triclosan.cdx
csChFnd80/04182514562D

 17 18  0  0  0  0  0  0  0  0999 V2000
    6.0621    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.3914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2706    1.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4910    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2706    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2706    4.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    1.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    3.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4910    3.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2207    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    4.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6914    4.2068    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2207    3.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2068    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,226)
1228

>  <Formula> (1,226)
C12H7Cl3O2

>  <MolWeight> (1,226)
289.54178

>  <Cat> (1,226)
S4541

>  <Name> (1,226)
Triclosan

>  <Synonyms> (1,226)
Irgasan, Cloxifenolum

>  <Target> (1,226)
Bacterial

>  <Form> (1,226)
free base

>  <CAS> (1,226)
3380-34-5

>  <URL> (1,226)
http://selleckchem.com/products/triclosan.html

$$$$
S4550 Azelaic acid.cdx
csChFnd80/04182514562D

 13 12  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (1,227)
1229

>  <Formula> (1,227)
C9H16O4

>  <MolWeight> (1,227)
188.22094

>  <Cat> (1,227)
S4550

>  <Name> (1,227)
Azelaic acid

>  <Synonyms> (1,227)
Nonanedioic acid, Finacea, Azelex, Anchoic acid

>  <Target> (1,227)
Bacterial

>  <Form> (1,227)
free base

>  <CAS> (1,227)
123-99-9

>  <URL> (1,227)
http://selleckchem.com/products/azelaic-acid.html

$$$$
S4679 Terazosin.cdx
csChFnd80/04182514562D

 29 31  0  0  0  0  0  0  0  0999 V2000
    3.6413    2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6413    3.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4313    1.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513    1.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513    4.2035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4313    4.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2156    2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    2.1275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513    0.0516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    3.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2156    3.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2712    4.2035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2712    5.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4928    3.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4928    6.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7027    4.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9125    6.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,228)
1230

>  <Formula> (1,228)
C19H26ClN5O4

>  <MolWeight> (1,228)
423.89384

>  <Cat> (1,228)
S4679

>  <Name> (1,228)
Terazosin HCl

>  <Synonyms> (1,228)
Hytrin, Zayasel, Terazosine, Flumarc, Fosfomic, Blavin

>  <Target> (1,228)
Adrenergic Receptor

>  <Form> (1,228)
hydrochloride

>  <CAS> (1,228)
63074-08-8

>  <URL> (1,228)
http://selleckchem.com/products/terazosin.html

$$$$
S4674 Hydroxyprogesterone caproate.cdx
csChFnd80/04182514562D

 34 37  0  0  0  0  0  0  0  0999 V2000
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  6  9  1  0  0  0  0
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 18 21  1  0  0  0  0
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 27 30  1  0  0  0  0
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 30 31  2  0  0  0  0
M  END
>  <Mol_ID> (1,229)
1231

>  <Formula> (1,229)
C27H40O4

>  <MolWeight> (1,229)
428.6041

>  <Cat> (1,229)
S4674

>  <Name> (1,229)
Hydroxyprogesterone caproate

>  <Synonyms> (1,229)
17¦Á-Hydroxyprogesterone hexanoate, 17¦Á-Hydroxyprogesterone caproate

>  <Target> (1,229)
Estrogen/progestogen Receptor

>  <Form> (1,229)
free base

>  <CAS> (1,229)
630-56-8

>  <URL> (1,229)
http://selleckchem.com/products/hydroxyprogesterone-caproate.html

$$$$
S4683 Sildenafil Mesylate.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (1,230)
1232

>  <Formula> (1,230)
C23H34N6O7S2

>  <MolWeight> (1,230)
570.68206

>  <Cat> (1,230)
S4683

>  <Name> (1,230)
Sildenafil Mesylate

>  <Synonyms> (1,230)
UK-92480 Mesylate

>  <Target> (1,230)
PDE

>  <Form> (1,230)
Mesylate

>  <CAS> (1,230)
1308285-21-3

>  <URL> (1,230)
http://selleckchem.com/products/sildenafil-mesylate.html

$$$$
S4693 Guanfacine Hydrochloride.cdx
csChFnd80/04182514562D

 16 15  0  0  0  0  0  0  0  0999 V2000
    2.4233    2.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,231)
1233

>  <Formula> (1,231)
C9H10Cl3N3O

>  <MolWeight> (1,231)
282.5542

>  <Cat> (1,231)
S4693

>  <Name> (1,231)
Guanfacine Hydrochloride

>  <Synonyms> (1,231)
Guanfacine, Tenex, Intuniv

>  <Target> (1,231)
Adrenergic Receptor

>  <Form> (1,231)
hydrochloride

>  <CAS> (1,231)
29110-48-3

>  <URL> (1,231)
http://selleckchem.com/products/guanfacine-hydrochloride.html

$$$$

csChFnd80/04182514562D

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    2.1670    1.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1670    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5833   29.0241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611   29.0241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   19.3019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   19.3019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 11  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,232)
1234

>  <Formula> (1,232)
C20H29N2NaO11S

>  <MolWeight> (1,232)
528.50583

>  <Cat> (1,232)
S4666

>  <Name> (1,232)
Sivelestat sodium tetrahydrate

>  <Synonyms> (1,232)
Sivelestat sodium, ONO5046-Na, Sodium sivelestat, EI546 sodium, LY544349 sodium

>  <Target> (1,232)
Serine Protease

>  <Form> (1,232)
sodium salt

>  <CAS> (1,232)
201677-61-4

>  <URL> (1,232)
http://selleckchem.com/products/sivelestat-sodium.html

$$$$
S4664 Molsidomine.cdx
csChFnd80/04182514562D

 17 18  0  0  0  0  0  0  0  0999 V2000
    8.2567    1.9958    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.5789    2.4561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1291    2.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8375    0.6270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8477    3.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6312    1.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0096    1.9286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4387    0.6205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1713    4.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9537    1.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6737    2.3475    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   12.2258    3.3696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6922    1.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3369    1.7001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0659    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3553    0.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  8  1  0  0  0  0
  9 12  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,233)
1235

>  <Formula> (1,233)
C9H14N4O4

>  <MolWeight> (1,233)
242.23186

>  <Cat> (1,233)
S4664

>  <Name> (1,233)
Molsidomine

>  <Synonyms> (1,233)
SIN-10, Corvaton, Morsydomine

>  <Target> (1,233)
Others

>  <Form> (1,233)
inner salt

>  <CAS> (1,233)
25717-80-0

>  <URL> (1,233)
http://selleckchem.com/products/molsidomine.html

$$$$
S4661 Tiagabine (hydrochloride).cdx
csChFnd80/04182514562D

 26 27  0  0  0  0  0  0  0  0999 V2000
    3.4345    4.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6469    4.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2220    4.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4345    2.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7912    6.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9489    4.3952    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0859    6.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9370    4.3941    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6469    2.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1567    6.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7449    7.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8722    5.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6998    6.6469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1332    7.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8593    2.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0718    2.1744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3115    2.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0720    0.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5237    2.1586    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2752    0.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4967    0.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7361    2.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9567    2.1539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7361    4.2491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4543    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  2  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  2  0  0  0  0
 13 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  6  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (1,234)
1236

>  <Formula> (1,234)
C20H26ClNO2S2

>  <MolWeight> (1,234)
412.00894

>  <Cat> (1,234)
S4661

>  <Name> (1,234)
Tiagabine hydrochloride

>  <Synonyms> (1,234)
Gabitril hydrochloride, NO050328 hydrochloride, NO328 hydrochloride, TGB hydrochloride

>  <Target> (1,234)
GABA Receptor

>  <Form> (1,234)
hydrochloride

>  <CAS> (1,234)
145821-59-6

>  <URL> (1,234)
http://selleckchem.com/products/tiagabine-hydrochloride.html

$$$$
S4660 Glycopyrrolate.cdx
csChFnd80/04182514562D

 24 25  0  0  0  0  0  0  0  0999 V2000
    6.4438    3.7042    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.6562    4.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1438    2.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2313    3.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7438    4.9167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8123    5.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9135    3.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5437    2.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4438    1.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0189    3.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2313    1.6042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1825    6.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8969    4.8389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2480    1.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1395    0.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8065    3.0042    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.5416    0.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6504    1.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5492    3.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2802    1.3322    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.5658    2.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7116    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5199    4.9961    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 12 13  1  0  0  0  0
 14 17  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,235)
1237

>  <Formula> (1,235)
C19H28BrNO3

>  <MolWeight> (1,235)
398.33452

>  <Cat> (1,235)
S4660

>  <Name> (1,235)
Glycopyrrolate

>  <Synonyms> (1,235)
Glycopyrrolate bromide, Glycopyrronium bromide, Robinul, Gastrodyn

>  <Target> (1,235)
AChR

>  <Form> (1,235)
bromide

>  <CAS> (1,235)
596-51-0

>  <URL> (1,235)
http://selleckchem.com/products/glycopyrrolate.html

$$$$
S4658 Hydroquinidine.cdx
csChFnd80/04182514562D

 26 29  0  0  0  0  0  0  0  0999 V2000
    4.8488    2.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0616    2.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8488    0.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    2.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0616    4.1954    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2626    2.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    2.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2750    4.8960    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8501    4.8949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626    0.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253    0.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    2.7939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5574    5.8354    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.7893    6.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3761    7.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9421    5.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0137    7.0401    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7221    8.5625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3870    6.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1732    9.8505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7090    7.5476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7834   10.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0398    3.7233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  6  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 24  1  6  0  0  0
 21 23  1  1  0  0  0
 23 25  1  0  0  0  0
 10 26  1  6  0  0  0
M  END
>  <Mol_ID> (1,236)
1238

>  <Formula> (1,236)
C20H26N2O2

>  <MolWeight> (1,236)
326.43264

>  <Cat> (1,236)
S4658

>  <Name> (1,236)
Hydroquinidine

>  <Synonyms> (1,236)
Dihydroquinidine, Hydroconchinine, Hydroconquinine, Dihydroquinine

>  <Target> (1,236)
Others

>  <Form> (1,236)
free base

>  <CAS> (1,236)
1435-55-8

>  <URL> (1,236)
http://selleckchem.com/products/hydroquinidine.html

$$$$
S4655 Sulpiride.cdx
csChFnd80/04182514562D

 23 24  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.5985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.6985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.7985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3985    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    3.1861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    5.6110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.6985    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.8458    2.3062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,237)
1239

>  <Formula> (1,237)
C15H23N3O4S

>  <MolWeight> (1,237)
341.42582

>  <Cat> (1,237)
S4655

>  <Name> (1,237)
Sulpiride

>  <Synonyms> (1,237)
Dolmatil, Dobren, Sulpyrid, Aiglonyl, Dogmatil

>  <Target> (1,237)
Dopamine Receptor

>  <Form> (1,237)
free base

>  <CAS> (1,237)
15676-16-1

>  <URL> (1,237)
http://selleckchem.com/products/sulpiride.html

$$$$
S4651 Etoricoxib.cdx
csChFnd80/04182514562D

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 15  5  1  0  0  0  0
 13  6  1  0  0  0  0
 14  6  2  0  0  0  0
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 19  7  2  0  0  0  0
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 17  8  2  0  0  0  0
 20 11  1  0  0  0  0
 16 13  2  0  0  0  0
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 22 15  2  0  0  0  0
 20 18  2  0  0  0  0
 24 19  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,238)
1240

>  <Formula> (1,238)
C18H15ClN2O2S

>  <MolWeight> (1,238)
358.8419

>  <Cat> (1,238)
S4651

>  <Name> (1,238)
Etoricoxib

>  <Synonyms> (1,238)
Arcoxia, MK-663, MK-0663, Tauxib, Algix, Nucoxia

>  <Target> (1,238)
COX

>  <Form> (1,238)
free base

>  <CAS> (1,238)
202409-33-4

>  <URL> (1,238)
http://selleckchem.com/products/etoricoxib.html

$$$$

csChFnd80/04182514562D

 25 25  0  0  0  0  0  0  0  0999 V2000
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    5.0468    3.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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A   25
?3.5H2O?
M  END
>  <Mol_ID> (1,239)
1241

>  <Formula> (1,239)
C14H9N4NaO5R

>  <MolWeight> (1,239)
336.23483

>  <Cat> (1,239)
S4648

>  <Name> (1,239)
Dantrolene sodium hemiheptahydrate

>  <Synonyms> (1,239)
Dantrolene sodium salt, Dantrium, Sodium dantrolene

>  <Target> (1,239)
Calcium Channel

>  <Form> (1,239)
Sodium salt hemiheptahydrate

>  <CAS> (1,239)
24868-20-0

>  <URL> (1,239)
https://www.selleckchem.com/products/dantrolene-sodium-s4648.html

$$$$
S4646 Ciclesonide.cdx
csChFnd80/04182514562D

 43 48  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,240)
1242

>  <Formula> (1,240)
C32H44O7

>  <MolWeight> (1,240)
540.68756

>  <Cat> (1,240)
S4646

>  <Name> (1,240)
Ciclesonide

>  <Synonyms> (1,240)
Alvesco, Omnaris, RPR251526, Zetonna

>  <Target> (1,240)
COVID-19,Glucocorticoid Receptor

>  <Form> (1,240)
free base

>  <CAS> (1,240)
126544-47-6

>  <URL> (1,240)
http://selleckchem.com/products/ciclesonide.html

$$$$
S4637 Prasugrel Hydrochloride.cdx
csChFnd80/04182514562D

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  3  7  2  0  0  0  0
 12  3  1  0  0  0  0
  6  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  4  1  0  0  0  0
  5 15  1  0  0  0  0
  6  5  1  0  0  0  0
 11  8  1  0  0  0  0
 19  8  2  0  0  0  0
 18  9  2  0  0  0  0
 22  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14 11  1  0  0  0  0
 17 12  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 20 17  2  0  0  0  0
 23 17  1  0  0  0  0
 21 18  1  0  0  0  0
 24 18  1  0  0  0  0
 25 22  2  0  0  0  0
 26 24  2  0  0  0  0
 26 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,241)
1243

>  <Formula> (1,241)
C20H21ClFNO3S

>  <MolWeight> (1,241)
409.9020432

>  <Cat> (1,241)
S4637

>  <Name> (1,241)
Prasugrel Hydrochloride

>  <Synonyms> (1,241)
Prasugrel HCl, LY640315,PCR 4099 Hydrochloride

>  <Target> (1,241)
P2 Receptor

>  <Form> (1,241)
hydrochloride

>  <CAS> (1,241)
389574-19-0

>  <URL> (1,241)
http://selleckchem.com/products/prasugrel-hydrochloride.html

$$$$
s4515 Ademetionine Ademetionine disulfate tosylate.cdx
csChFnd80/04182514562D

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   13.6746    7.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6746    5.9870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8871    5.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8871    8.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5959    9.4566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2036    9.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3074    6.9013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6998    6.7548    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   17.3079    8.0847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3809    1.7415    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9198    1.7415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8081    1.7415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3809    0.3142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3809    3.2027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5294    1.6484    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.0816    1.6484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9295    1.6484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5294    3.0958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  1  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 12 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 13 25  1  6  0  0  0
 14 26  1  6  0  0  0
  5 27  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 29 32  2  0  0  0  0
 30 33  1  0  0  0  0
 31 34  1  0  0  0  0
 31 35  2  0  0  0  0
 31 36  2  0  0  0  0
 32 37  1  0  0  0  0
 33 37  2  0  0  0  0
 37 38  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  2  0  0  0  0
 39 43  2  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  2  0  0  0  0
 44 48  2  0  0  0  0
M  END
>  <Mol_ID> (1,242)
1244

>  <Formula> (1,242)
C22H34N6O16S4

>  <MolWeight> (1,242)
766.79596

>  <Cat> (1,242)
S4515

>  <Name> (1,242)
Ademetionine disulfate tosylate

>  <Synonyms> (1,242)
N/A

>  <Target> (1,242)
Anti-infection

>  <Form> (1,242)
disulfate tosylate

>  <CAS> (1,242)
97540-22-2

>  <URL> (1,242)
http://selleckchem.com/products/ademetionine-disulfate-tosylate.html

$$$$
S4682 Loxoprofen.cdx
csChFnd80/04182514562D

 18 19  0  0  0  0  0  0  0  0999 V2000
    6.3010    2.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7010    2.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6020    3.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4020    3.6322    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2020    3.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7944    3.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8336    4.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5010    2.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0866    5.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7304    2.7362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8747    5.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
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 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
M  END
>  <Mol_ID> (1,243)
1245

>  <Formula> (1,243)
C15H18O3

>  <MolWeight> (1,243)
246.30162

>  <Cat> (1,243)
S4682

>  <Name> (1,243)
Loxoprofen

>  <Synonyms> (1,243)
Koloxo, Loxoprofene, Loxoprofeno

>  <Target> (1,243)
Immunology & Inflammation related

>  <Form> (1,243)
free base

>  <CAS> (1,243)
68767-14-6

>  <URL> (1,243)
http://selleckchem.com/products/loxoprofen.html

$$$$
S4663 Fusidate Sodium.cdx
csChFnd80/04182514562D

 41 43  0  0  0  0  0  0  0  0999 V2000
    6.1524    3.5219    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3766    4.2312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9344    4.2187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.0706    5.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3766    5.6312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6948    3.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6977    3.5031    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.9344    1.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6948    6.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1524    6.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  1  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 38  1  1  0  0  0
  4 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 39  1  6  0  0  0
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  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
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 10 18  1  6  0  0  0
 10 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 19  2  0  0  0  0
 12 14  1  0  0  0  0
 14 20  1  1  0  0  0
 15 21  1  0  0  0  0
 15 40  1  6  0  0  0
 16 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  6  0  0  0
 22 26  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  2  0  0  0  0
 25 31  1  0  0  0  0
 25 32  2  0  0  0  0
 26 33  1  6  0  0  0
 28 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (1,244)
1246

>  <Formula> (1,244)
C31H47NaO6

>  <MolWeight> (1,244)
538.69105

>  <Cat> (1,244)
S4663

>  <Name> (1,244)
Fusidate Sodium

>  <Synonyms> (1,244)
Fucidin, Sodium fusidate, SQ-16360

>  <Target> (1,244)
Antibiotics,Antineoplastic and Immunosuppressive Antibiotics,Bacterial

>  <Form> (1,244)
sodium salt

>  <CAS> (1,244)
751-94-0

>  <URL> (1,244)
http://selleckchem.com/products/fusidate-sodium.html

$$$$
S4601 5-Chloro-8-hydroxy-7-iodoquinoline.cdx
csChFnd80/04182514562D

 13 14  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
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  5 10  2  0  0  0  0
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  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 10  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,245)
1247

>  <Formula> (1,245)
C9H5ClINO

>  <MolWeight> (1,245)
305.49957

>  <Cat> (1,245)
S4601

>  <Name> (1,245)
Clioquinol

>  <Synonyms> (1,245)
Iodochlorhydroxyquin, Chinoform

>  <Target> (1,245)
Fungal

>  <Form> (1,245)
free base

>  <CAS> (1,245)
130-26-7

>  <URL> (1,245)
http://selleckchem.com/products/5-chloro-8-hydroxy-7-iodoquinoline.html

$$$$
S4685 Efavirenz.cdx
csChFnd80/04182514562D

 21 23  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.5961    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9498    3.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7496    3.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.2961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.3961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0499    2.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1500    1.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9069    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8345    0.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8221    4.4236    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  6  0  0  0
  6  1  1  0  0  0  0
  1  2  1  1  0  0  0
  3  1  1  0  0  0  0
  9  2  3  0  0  0  0
  8  3  2  0  0  0  0
 11  3  1  0  0  0  0
  4  6  1  0  0  0  0
  7  4  1  0  0  0  0
 14  4  2  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  8  7  1  0  0  0  0
 15  8  1  0  0  0  0
 10  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 10  1  0  0  0  0
 16 11  2  0  0  0  0
 12 13  1  0  0  0  0
 15 17  2  0  0  0  0
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,246)
1248

>  <Formula> (1,246)
C14H9ClF3NO2

>  <MolWeight> (1,246)
315.6749696

>  <Cat> (1,246)
S4685

>  <Name> (1,246)
Efavirenz

>  <Synonyms> (1,246)
Sustiva, Stocrin, DMP-266, DMP 266

>  <Target> (1,246)
Reverse Transcriptase

>  <Form> (1,246)
free base

>  <CAS> (1,246)
154598-52-4

>  <URL> (1,246)
http://selleckchem.com/products/efavirenz.html

$$$$
S4696 ArbinoxaMine Maleate.cdx
csChFnd80/04182514562D

 28 28  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.4858    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    2.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.7858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.5858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.4858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6858    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4714    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4714    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6839    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6839    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8963    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6839    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8963    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6839    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  8  2  0  0  0  0
  3  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 27  1  0  0  0  0
 24 28  2  0  0  0  0
M  END
>  <Mol_ID> (1,247)
1249

>  <Formula> (1,247)
C20H23ClN2O5

>  <MolWeight> (1,247)
406.86002

>  <Cat> (1,247)
S4696

>  <Name> (1,247)
CarbinoxaMine Maleate

>  <Synonyms> (1,247)
N/A

>  <Target> (1,247)
Histamine Receptor

>  <Form> (1,247)
maleate

>  <CAS> (1,247)
3505-38-2

>  <URL> (1,247)
http://selleckchem.com/products/carbinoxamine-maleate.html

$$$$
S4669 Benzocaine hydrochloride.cdx
csChFnd80/04182514562D

 13 12  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,248)
1250

>  <Formula> (1,248)
C9H12ClNO2

>  <MolWeight> (1,248)
201.65008

>  <Cat> (1,248)
S4669

>  <Name> (1,248)
Benzocaine hydrochloride

>  <Synonyms> (1,248)
Ethyl 4-aminobenzoate hydrochloride, Benzocaine HCl, Ethyl p-aminobenzoate hydrochloride

>  <Target> (1,248)
Sodium Channel

>  <Form> (1,248)
hydrochloride

>  <CAS> (1,248)
23239-88-5

>  <URL> (1,248)
http://selleckchem.com/products/benzocaine-hydrochloride.html

$$$$
S4667 Lidocaine hydrochloride.cdx
csChFnd80/04182514562D

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.9705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.8778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.2729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3999    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,249)
1251

>  <Formula> (1,249)
C14H23ClN2O

>  <MolWeight> (1,249)
270.79822

>  <Cat> (1,249)
S4667

>  <Name> (1,249)
Lidocaine hydrochloride

>  <Synonyms> (1,249)
Lidocaine HCL, Lidothesin, Lignocaine hydrochloride, Xyloneural

>  <Target> (1,249)
EGFR

>  <Form> (1,249)
hydrochloride

>  <CAS> (1,249)
73-78-9

>  <URL> (1,249)
http://selleckchem.com/products/lidocaine-hydrochloride.html

$$$$
XENAZINE (tetrabenazine).cdx
csChFnd80/04182514562D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6247    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8371    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8371    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 10  1  0  0  0  0
  1 15  2  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,250)
1252

>  <Formula> (1,250)
C19H27NO3

>  <MolWeight> (1,250)
317.42258

>  <Cat> (1,250)
S1789

>  <Name> (1,250)
Tetrabenazine (Xenazine)

>  <Synonyms> (1,250)
Xenazine,Ro 1-9569

>  <Target> (1,250)
Dopamine Receptor

>  <Form> (1,250)
free base

>  <CAS> (1,250)
58-46-8

>  <URL> (1,250)
http://selleckchem.com/products/Tetrabenazine(Nitoman).html

$$$$
S4689 Deoxycholic acid.cdx
csChFnd80/04182514562D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2125    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6060    3.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6060    5.3327    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0387    6.6642    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4216    6.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2943    5.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6788    5.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1020    7.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8498    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5517    4.9024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1904    7.3002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2437    3.9804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  6  0  0  0
 12 18  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  8 22  1  0  0  0  0
 22 23  1  0  0  0  0
  3 23  1  0  0  0  0
  5 23  1  0  0  0  0
 23 24  1  1  0  0  0
 16 25  2  0  0  0  0
 16 26  1  0  0  0  0
 20 27  1  6  0  0  0
  1 28  1  6  0  0  0
  5 29  1  1  0  0  0
 22 30  1  6  0  0  0
  8 31  1  1  0  0  0
  9 32  1  6  0  0  0
 12 33  1  6  0  0  0
M  END
>  <Mol_ID> (1,251)
1253

>  <Formula> (1,251)
C24H40O4

>  <MolWeight> (1,251)
392.572

>  <Cat> (1,251)
S4689

>  <Name> (1,251)
Deoxycholic acid

>  <Synonyms> (1,251)
Deoxycholate, Desoxycholic acid, Cholerebic, Cholorebic

>  <Target> (1,251)
GPCR19

>  <Form> (1,251)
free base

>  <CAS> (1,251)
83-44-3

>  <URL> (1,251)
http://selleckchem.com/products/deoxycholic-acid.html

$$$$
S4697 Saxagliptin hydrate.cdx
csChFnd80/04182514562D

 26 29  0  0  0  0  0  0  0  0999 V2000
    0.7000    7.4015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.0015    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.9124    5.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    6.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    7.4015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    8.1015    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    4.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461    5.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7004    4.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461    6.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6461    3.9613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    5.3015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5455    5.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7538    5.3015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5455    7.3942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9001    3.9092    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2695    3.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9695    4.8305    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0327    5.8709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4021    6.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2440    4.2631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6016    7.1978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8633    2.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8734    1.9857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    3.9063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  4  1  0  0  0  0
  8 10  1  0  0  0  0
 10  6  1  0  0  0  0
  8 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 18 20  1  0  0  0  0
 20 19  1  0  0  0  0
 18 21  1  6  0  0  0
 19 22  1  6  0  0  0
 16 23  1  1  0  0  0
 23 24  3  0  0  0  0
 12 25  1  1  0  0  0
  3  4  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,252)
1254

>  <Formula> (1,252)
C18H27N3O3

>  <MolWeight> (1,252)
333.42528

>  <Cat> (1,252)
S4697

>  <Name> (1,252)
Saxagliptin hydrate

>  <Synonyms> (1,252)
BMS-477118 hydrate, Onglyza hydrate, BMS 477118 hydrate, BMS477118 hydrate

>  <Target> (1,252)
DPP

>  <Form> (1,252)
hydrate

>  <CAS> (1,252)
945667-22-1

>  <URL> (1,252)
http://selleckchem.com/products/saxagliptin-hydrate.html

$$$$
S4636 Teneligliptin hydrobromide.cdx
csChFnd80/04182514562D

 31 34  0  0  0  0  0  0  0  0999 V2000
    0.7000    4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    6.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    7.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    7.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    8.4456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1899    8.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810    9.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2685   10.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2281    9.7246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1227   12.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6908    6.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6276    5.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9970    5.4743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6395    3.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8923    3.3049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3229    4.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2569    3.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1905    4.0517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6881    1.6880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5828    3.9053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1522    5.1843    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.1118    6.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8994    5.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2729    0.0000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
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  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 19 16  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 22 24  1  1  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 25  1  0  0  0  0
A   31
2.5HBr
M  END
>  <Mol_ID> (1,253)
1255

>  <Formula> (1,253)
C22H30N6ORS

>  <MolWeight> (1,253)
426.5782

>  <Cat> (1,253)
S4636

>  <Name> (1,253)
Teneligliptin hydrobromide

>  <Synonyms> (1,253)
Teneligliptin hydrobromide anhydrous

>  <Target> (1,253)
DPP

>  <Form> (1,253)
hydrobromide

>  <CAS> (1,253)
906093-29-6

>  <URL> (1,253)
http://selleckchem.com/products/teneligliptin-hydrobromide.html

$$$$
Atazanavir.cdx
csChFnd80/04182514562D

 51 53  0  0  0  0  0  0  0  0999 V2000
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    0.0000    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 48 51  1  0  0  0  0
M  END
>  <Mol_ID> (1,254)
1256

>  <Formula> (1,254)
C38H52N6O7

>  <MolWeight> (1,254)
704.85548

>  <Cat> (1,254)
S4662

>  <Name> (1,254)
Atazanavir

>  <Synonyms> (1,254)
Latazanavir, Zrivada, Reyataz, BMS-232632

>  <Target> (1,254)
HIV Protease,P450 (e.g. CYP17),P-gp

>  <Form> (1,254)
free base

>  <CAS> (1,254)
198904-31-3

>  <URL> (1,254)
http://selleckchem.com/products/atazanavir-reyataz.html

$$$$
AT-406.cdx
csChFnd80/04182514562D

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 20 22  1  1  0  0  0
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M  END
>  <Mol_ID> (1,255)
1257

>  <Formula> (1,255)
C32H43N5O4

>  <MolWeight> (1,255)
561.71492

>  <Cat> (1,255)
S2754

>  <Name> (1,255)
Xevinapant (AT406)

>  <Synonyms> (1,255)
ARRY-334543, Debio1143, SM-406

>  <Target> (1,255)
E3 Ligase ,IAP

>  <Form> (1,255)
free base

>  <CAS> (1,255)
1071992-99-8

>  <URL> (1,255)
http://selleckchem.com/products/at-406.html

$$$$
Tazobactam.cdx
csChFnd80/04182514562D

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  3 13  1  6  0  0  0
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  5 21  1  1  0  0  0
M  END
>  <Mol_ID> (1,256)
1258

>  <Formula> (1,256)
C10H12N4O5S

>  <MolWeight> (1,256)
300.29108

>  <Cat> (1,256)
S3077

>  <Name> (1,256)
Tazobactam

>  <Synonyms> (1,256)
Tazobactam acid, Tazobactamum

>  <Target> (1,256)
Selection Antibiotics for Transfected Cell,¦Â-lactamase

>  <Form> (1,256)
free base

>  <CAS> (1,256)
89786-04-9

>  <URL> (1,256)
http://selleckchem.com/products/tazobactam.html

$$$$
S4673 Etonogestrel.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (1,257)
1259

>  <Formula> (1,257)
C22H28O2

>  <MolWeight> (1,257)
324.45652

>  <Cat> (1,257)
S4673

>  <Name> (1,257)
Etonogestrel

>  <Synonyms> (1,257)
Implanon, Nexplanon, 3-Oxodesogestrel, 3-keto-Desogestrel

>  <Target> (1,257)
Estrogen/progestogen Receptor

>  <Form> (1,257)
free base

>  <CAS> (1,257)
54048-10-1

>  <URL> (1,257)
http://selleckchem.com/products/etonogestrel.html

$$$$
S4686 Escin.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (1,258)
1260

>  <Formula> (1,258)
C55H86O24

>  <MolWeight> (1,258)
1131.25694

>  <Cat> (1,258)
S4690

>  <Name> (1,258)
Escin

>  <Synonyms> (1,258)
Aescin

>  <Target> (1,258)
Immunology & Inflammation related

>  <Form> (1,258)
free base

>  <CAS> (1,258)
6805-41-0

>  <URL> (1,258)
http://selleckchem.com/products/escin.html

$$$$
TH-302.cdx
csChFnd80/04182514562D

 21 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,259)
1261

>  <Formula> (1,259)
C9H16Br2N5O4P

>  <MolWeight> (1,259)
449.036201

>  <Cat> (1,259)
S2757

>  <Name> (1,259)
Evofosfamide (TH-302)

>  <Synonyms> (1,259)
Evofosfamide

>  <Target> (1,259)
Others

>  <Form> (1,259)
free base

>  <CAS> (1,259)
918633-87-1

>  <URL> (1,259)
http://selleckchem.com/products/th-302.html

$$$$
S4727 Cinnarizine.cdx
csChFnd80/04182514562D

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  6 12  1  0  0  0  0
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M  END
>  <Mol_ID> (1,260)
1262

>  <Formula> (1,260)
C26H28N2

>  <MolWeight> (1,260)
368.51392

>  <Cat> (1,260)
S4727

>  <Name> (1,260)
Cinnarizine

>  <Synonyms> (1,260)
Stugeron, Dimitronal, Stutgin, Cinarizine

>  <Target> (1,260)
Calcium Channel

>  <Form> (1,260)
free base

>  <CAS> (1,260)
298-57-7

>  <URL> (1,260)
http://selleckchem.com/products/cinnarizine.html

$$$$
S4711 Esculetin.cdx
csChFnd80/04182514562D

 13 14  0  0  0  0  0  0  0  0999 V2000
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  6  1  0  0  0  0
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  9 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,261)
1263

>  <Formula> (1,261)
C9H6O4

>  <MolWeight> (1,261)
178.14154

>  <Cat> (1,261)
S4711

>  <Name> (1,261)
Esculetin

>  <Synonyms> (1,261)
Cichorigenin, Aesculetin

>  <Target> (1,261)
Lipoxygenase

>  <Form> (1,261)
free base

>  <CAS> (1,261)
305-01-1

>  <URL> (1,261)
http://selleckchem.com/products/esculetin.html

$$$$
S4719 Kynurenic acid.cdx
csChFnd80/04182514562D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12 13  1  0  0  0  0
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M  END
>  <Mol_ID> (1,262)
1264

>  <Formula> (1,262)
C10H7NO3

>  <MolWeight> (1,262)
189.16748

>  <Cat> (1,262)
S4719

>  <Name> (1,262)
Kynurenic acid

>  <Synonyms> (1,262)
Quinurenic acid, Kynurenate

>  <Target> (1,262)
NMDAR

>  <Form> (1,262)
free base

>  <CAS> (1,262)
492-27-3

>  <URL> (1,262)
http://selleckchem.com/products/kynurenic-acid.html

$$$$
S4728 3,3'-Diindolylmethane.cdx
csChFnd80/04182514562D

 19 22  0  0  0  0  0  0  0  0999 V2000
    2.7780    2.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0919    1.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9193    1.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2452    3.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2503    2.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0483    0.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7017    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5319    1.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8587    3.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4977    1.9424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7448    2.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7143    0.5671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7321    1.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1056    3.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0941    0.3445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0908    1.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4575    4.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4516    3.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  8 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 16  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,263)
1265

>  <Formula> (1,263)
C17H14N2

>  <MolWeight> (1,263)
246.30646

>  <Cat> (1,263)
S4728

>  <Name> (1,263)
3,3'-Diindolylmethane

>  <Synonyms> (1,263)
DIM

>  <Target> (1,263)
Androgen Receptor

>  <Form> (1,263)
free base

>  <CAS> (1,263)
1968-05-4

>  <URL> (1,263)
http://selleckchem.com/products/3-3-diindolylmethane.html

$$$$
S4715 Benzamide.cdx
csChFnd80/04182514562D

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.6999    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,264)
1266

>  <Formula> (1,264)
C7H7NO

>  <MolWeight> (1,264)
121.13658

>  <Cat> (1,264)
S4715

>  <Name> (1,264)
Benzamide

>  <Target> (1,264)
PARP

>  <Form> (1,264)
free base

>  <CAS> (1,264)
55-21-0

>  <URL> (1,264)
http://selleckchem.com/products/benzamide.html

$$$$
S4708 Palmitoylethanolamide.cdx
csChFnd80/04182514562D

 21 20  0  0  0  0  0  0  0  0999 V2000
   15.7343    0.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5056    0.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9264    0.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2955    0.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1552    0.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0851    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3654    0.0367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1735    2.1090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9296    0.8619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5757    0.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7102    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7861    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4998    0.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0057    0.6693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2804    0.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0883    0.9262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    0.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    0.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4390    0.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2379    0.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,265)
1267

>  <Formula> (1,265)
C18H37NO2

>  <MolWeight> (1,265)
299.49188

>  <Cat> (1,265)
S4708

>  <Name> (1,265)
Palmitoylethanolamide

>  <Synonyms> (1,265)
Palmidrol|N-palmitoylethanolamine

>  <Target> (1,265)
PPAR

>  <Form> (1,265)
free base

>  <CAS> (1,265)
544-31-0

>  <URL> (1,265)
http://selleckchem.com/products/palmitoylethanolamide.html

$$$$
S4714 (-)-Menthol.cdx
csChFnd80/04182514562D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6235    2.1002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6192    3.4946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4011    1.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8359    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8316    4.1946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2017    2.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0480    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8359    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    4.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  1  0  0  0
M  END
>  <Mol_ID> (1,266)
1268

>  <Formula> (1,266)
C10H20O

>  <MolWeight> (1,266)
156.2652

>  <Cat> (1,266)
S4714

>  <Name> (1,266)
(-)-Menthol

>  <Synonyms> (1,266)
L-Menthol, Levomenthol, Menthomenthol, Menthacamphor

>  <Target> (1,266)
TRP Channel

>  <Form> (1,266)
free base

>  <CAS> (1,266)
2216-51-5

>  <URL> (1,266)
http://selleckchem.com/products/-menthol.html

$$$$
S4725 Benzenesulfonamide.cdx
csChFnd80/04182514562D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.8000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,267)
1269

>  <Formula> (1,267)
C6H7NO2S

>  <MolWeight> (1,267)
157.19028

>  <Cat> (1,267)
S4725

>  <Name> (1,267)
Benzenesulfonamide

>  <Synonyms> (1,267)
Benzenesulphonamide, Benzosulfonamide, Phenyl sulfonamide, Benzene sulfonamide

>  <Target> (1,267)
Carbonic Anhydrase

>  <Form> (1,267)
free base

>  <CAS> (1,267)
98-10-2

>  <URL> (1,267)
http://selleckchem.com/products/benzenesulfonamide.html

$$$$
Pantoprazole.cdx
csChFnd80/04182514562D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.6247    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    1.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    3.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3810    1.2880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2039    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3810    3.5533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.8182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8182    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.7255    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5991    2.4207    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
   10.2966    3.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2966    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6966    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3966    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7966    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4966    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7966    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3966    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6991    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4942    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3966    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8942    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,268)
1270

>  <Formula> (1,268)
C16H15F2N3O4S

>  <MolWeight> (1,268)
383.3698064

>  <Cat> (1,268)
S2105

>  <Name> (1,268)
Pantoprazole

>  <Synonyms> (1,268)
SKFSKF96022, BY-1023

>  <Target> (1,268)
ATPase,Proton Pump

>  <Form> (1,268)
free base

>  <CAS> (1,268)
102625-70-7

>  <URL> (1,268)
http://selleckchem.com/products/pantoprazole-protonix.html

$$$$
S4701 2-Deoxy-D-glucose.cdx
csChFnd80/04182514562D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.1000    3.6373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  1  0  0  0
  7 10  1  0  0  0  0
  7  8  1  0  0  0  0
  4 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,269)
1271

>  <Formula> (1,269)
C6H12O5

>  <MolWeight> (1,269)
164.15648

>  <Cat> (1,269)
S4701

>  <Name> (1,269)
2-Deoxy-D-glucose (2-DG)

>  <Synonyms> (1,269)
2-deoxyglucose, NSC 15193, 2-Deoxy-D-arabino-hexose, D-Arabino-2-deoxyhexose

>  <Target> (1,269)
Apoptosis related,Carbohydrate Metabolism,HSV

>  <Form> (1,269)
free base

>  <CAS> (1,269)
154-17-6

>  <URL> (1,269)
http://selleckchem.com/products/2-deoxy-d-glucose.html

$$$$
S4723 (-)Epicatechin.cdx
csChFnd80/04182514562D

 21 23  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  8  1  0  0  0  0
  4  9  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,270)
1272

>  <Formula> (1,270)
C15H14O6

>  <MolWeight> (1,270)
290.26806

>  <Cat> (1,270)
S4723

>  <Name> (1,270)
(-)Epicatechin

>  <Synonyms> (1,270)
L-Epicatechin, (-)-Epicatechol

>  <Target> (1,270)
Antioxidant

>  <Form> (1,270)
free base

>  <CAS> (1,270)
490-46-0

>  <URL> (1,270)
http://selleckchem.com/products/-epicatechin.html

$$$$
PERPHENAZINE (perphenazine).cdx
csChFnd80/04182514562D

 27 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.2951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,271)
1273

>  <Formula> (1,271)
C21H26ClN3OS

>  <MolWeight> (1,271)
403.96864

>  <Cat> (1,271)
S4731

>  <Name> (1,271)
Perphenazine

>  <Synonyms> (1,271)
Perphenazin, Trilafon, Etaperazine

>  <Target> (1,271)
Dopamine Receptor

>  <Form> (1,271)
free base

>  <CAS> (1,271)
58-39-9

>  <URL> (1,271)
http://selleckchem.com/products/perphenazine.html

$$$$
Prochlorperazine dimaleate salt.cdx
csChFnd80/04182514562D

 41 42  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.0816    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.8816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.8816    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.0816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    9.4816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9805    6.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1899    7.5319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7734    7.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7756    8.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9849    9.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1921    8.9271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9871   11.0217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9784    5.4411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4802    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6895    2.0908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2731    2.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2753    3.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4846    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6917    3.4859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4780    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 13 14  2  0  0  0  0
 14  2  1  0  0  0  0
  9 15  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 22 25  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 26 33  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 34 41  2  0  0  0  0
M  END
>  <Mol_ID> (1,272)
1274

>  <Formula> (1,272)
C28H32ClN3O8S

>  <MolWeight> (1,272)
606.08698

>  <Cat> (1,272)
S4631

>  <Name> (1,272)
Prochlorperazine dimaleate salt

>  <Synonyms> (1,272)
Prochlorperazin, Compazine, Capazine, Stemetil

>  <Target> (1,272)
Dopamine Receptor

>  <Form> (1,272)
dimaleate

>  <CAS> (1,272)
84-02-6

>  <URL> (1,272)
http://selleckchem.com/products/prochlorperazine.html

$$$$
MK4827.cdx
csChFnd80/04182514562D

 24 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7744    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1695    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8695    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2695    0.1876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9695    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2695    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8695    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 19 16  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,273)
1275

>  <Formula> (1,273)
C19H20N4O

>  <MolWeight> (1,273)
320.3883

>  <Cat> (1,273)
S2741

>  <Name> (1,273)
Niraparib (MK-4827)

>  <Target> (1,273)
Apoptosis related,PARP

>  <Form> (1,273)
Free Base

>  <CAS> (1,273)
1038915-60-4

>  <URL> (1,273)
http://selleckchem.com/products/mk-4827.html

$$$$
S4734 Retigabine 2HCl.cdx
csChFnd80/04182514562D

 24 23  0  0  0  0  0  0  0  0999 V2000
   12.5294    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7418    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3170    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5294    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9543    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1667    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3791    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3791    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1667    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9543    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5916    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8040    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0164    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6538    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.1667    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3170    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3170    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   25.2169    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   25.2169    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 16 19  1  0  0  0  0
 12 13  1  0  0  0  0
 11 12  1  0  0  0  0
  8 11  1  0  0  0  0
  6 20  1  0  0  0  0
  2  5  1  0  0  0  0
 21 22  1  0  0  0  0
  4 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,274)
1276

>  <Formula> (1,274)
C16H20Cl2FN3O2

>  <MolWeight> (1,274)
376.2533032

>  <Cat> (1,274)
S4734

>  <Name> (1,274)
Retigabine 2HCl

>  <Synonyms> (1,274)
N-(2-amino-4-[fluorobenzylamino]-phenyl) carbamic acid (2HCl), D-23129 2HCl

>  <Target> (1,274)
Potassium Channel

>  <Form> (1,274)
dihydrochloride

>  <CAS> (1,274)
150812-13-8

>  <URL> (1,274)
http://selleckchem.com/products/retigabine-2hcl.html

$$$$
S4733 Retigabine.cdx
csChFnd80/04182514562D

 22 23  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 16 19  1  0  0  0  0
 12 13  1  0  0  0  0
 11 12  1  0  0  0  0
  8 11  1  0  0  0  0
  6 20  1  0  0  0  0
  2  5  1  0  0  0  0
 21 22  1  0  0  0  0
  4 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,275)
1277

>  <Formula> (1,275)
C16H18FN3O2

>  <MolWeight> (1,275)
303.3314232

>  <Cat> (1,275)
S4733

>  <Name> (1,275)
Retigabine

>  <Synonyms> (1,275)
D-23129, N-(2-amino-4-[fluorobenzylamino]-phenyl) carbamic acid

>  <Target> (1,275)
Potassium Channel

>  <Form> (1,275)
free base

>  <CAS> (1,275)
150812-12-7

>  <URL> (1,275)
http://selleckchem.com/products/retigabine.html

$$$$
S4737 Psoralen.cdx
csChFnd80/04182514562D

 14 16  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
  2 14  2  0  0  0  0
M  END
>  <Mol_ID> (1,276)
1278

>  <Formula> (1,276)
C11H6O3

>  <MolWeight> (1,276)
186.16354

>  <Cat> (1,276)
S4737

>  <Name> (1,276)
Psoralen

>  <Synonyms> (1,276)
Psoralene, Ficusin, Furocoumarin

>  <Target> (1,276)
ADC Cytotoxin,DNA/RNA Synthesis

>  <Form> (1,276)
free base

>  <CAS> (1,276)
66-97-7

>  <URL> (1,276)
http://selleckchem.com/products/psoralen.html

$$$$
S4743 Wogonin.cdx
csChFnd80/04182514562D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.6326    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326    2.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8438    4.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4175    4.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    2.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8454    2.0945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0572    4.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8438    6.2916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2051    4.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4175    6.2915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2204    2.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    0.6981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602    2.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298    0.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2682    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2682    0.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4841    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4827    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6957    2.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6965    0.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 13  2  0  0  0  0
  9 11  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
>  <Mol_ID> (1,277)
1279

>  <Formula> (1,277)
C16H12O5

>  <MolWeight> (1,277)
284.26348

>  <Cat> (1,277)
S4743

>  <Name> (1,277)
Wogonin

>  <Synonyms> (1,277)
Vogonin

>  <Target> (1,277)
CDK,Transferase

>  <Form> (1,277)
free base

>  <CAS> (1,277)
632-85-9

>  <URL> (1,277)
http://selleckchem.com/products/wogonin.html

$$$$
S4750 Sulfacetamide sodium salt hydrate.cdx
csChFnd80/04182514562D

 16 15  0  0  0  0  0  0  0  0999 V2000
    5.6000    3.5355    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.5355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    4.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.1355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    4.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    2.3231    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    4.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    4.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    5.9604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8349    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,278)
1280

>  <Formula> (1,278)
C8H11N2NaO4S

>  <MolWeight> (1,278)
254.23871

>  <Cat> (1,278)
S4750

>  <Name> (1,278)
Sulfacetamide sodium salt hydrate

>  <Synonyms> (1,278)
N/A

>  <Target> (1,278)
Antibiotics,Autophagy,Bacterial

>  <Form> (1,278)
sodium salt hyd

>  <CAS> (1,278)
6209-17-2

>  <URL> (1,278)
http://selleckchem.com/products/sulfacetamide-sodium-salt-hydrate.html

$$$$
S4749 Citalopram HBr.cdx
csChFnd80/04182514562D

 25 26  0  0  0  0  0  0  0  0999 V2000
    6.1812    5.1159    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    5.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6118    3.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    6.2485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    4.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4347    2.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2195    3.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    7.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    5.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8653    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    4.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4729    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    5.1159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9035    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.2434    4.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    6.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2787    2.1544    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 10  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  3  0  0  0  0
M  END
>  <Mol_ID> (1,279)
1281

>  <Formula> (1,279)
C20H22BrFN2O

>  <MolWeight> (1,279)
405.3038832

>  <Cat> (1,279)
S4749

>  <Name> (1,279)
Citalopram HBr

>  <Synonyms> (1,279)
Nitalapram HBr, Prepram HBr, Bonitrile HBr, Lu 10-171 HBr

>  <Target> (1,279)
5-HT Receptor,Serotonin Transporter

>  <Form> (1,279)
hydrobromide

>  <CAS> (1,279)
59729-32-7

>  <URL> (1,279)
http://selleckchem.com/products/citalopram-hbr.html

$$$$
S4752 Corticosterone.cdx
csChFnd80/04182514562D

 28 31  0  0  0  0  0  0  0  0999 V2000
    4.8554    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0664    2.0975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6416    2.1025    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8583    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2803    2.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0636    0.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387    0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4305    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 25  1  6  0  0  0
  5 26  1  6  0  0  0
  2 27  1  1  0  0  0
  3 28  1  1  0  0  0
M  END
>  <Mol_ID> (1,280)
1282

>  <Formula> (1,280)
C21H30O4

>  <MolWeight> (1,280)
346.4605

>  <Cat> (1,280)
S4752

>  <Name> (1,280)
Corticosterone (NSC-9705)

>  <Synonyms> (1,280)
17-deoxycortisol, 11¦Â,21-dihydroxyprogesterone

>  <Target> (1,280)
Glucocorticoid Receptor

>  <Form> (1,280)
free base

>  <CAS> (1,280)
50-22-6

>  <URL> (1,280)
http://selleckchem.com/products/corticosterone.html

$$$$
S4751 Cisapride.cdx
csChFnd80/04182514562D

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    3.6442    3.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12  7  1  1  0  0  0
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M  END
>  <Mol_ID> (1,281)
1283

>  <Formula> (1,281)
C23H31ClFN3O5

>  <MolWeight> (1,281)
483.9607432

>  <Cat> (1,281)
S4751

>  <Name> (1,281)
Cisapride hydrate

>  <Synonyms> (1,281)
Propulsid, Alimix, Propulsin, Enteropride, Kinestase

>  <Target> (1,281)
5-HT Receptor

>  <Form> (1,281)
hydrate

>  <CAS> (1,281)
260779-88-2

>  <URL> (1,281)
https://www.selleckchem.com/products/cisapride-hydrate.html

$$$$
Imidapril hydrochloride.cdx
csChFnd80/04182514562D

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    0.0000    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,282)
1284

>  <Formula> (1,282)
C20H28ClN3O6

>  <MolWeight> (1,282)
441.90582

>  <Cat> (1,282)
S2109

>  <Name> (1,282)
Imidapril HCl

>  <Synonyms> (1,282)
TA-6366

>  <Target> (1,282)
ACE,RAAS

>  <Form> (1,282)
Hydrochloride

>  <CAS> (1,282)
89396-94-1

>  <URL> (1,282)
http://selleckchem.com/products/imidapril-tanatril.html

$$$$
S4678 Povidone iodine.cdx
csChFnd80/04182514562D

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    0.0756    3.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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A   11
n
A   12
xI2
M  END
>  <Mol_ID> (1,283)
1285

>  <Formula> (1,283)
C8H15NOR2

>  <MolWeight> (1,283)
141.2108

>  <Cat> (1,283)
S4678

>  <Name> (1,283)
Povidone iodine

>  <Synonyms> (1,283)
Betadine, PVP iodine, PVP-I, Isodine

>  <Target> (1,283)
Anti-infection,Hydrotropic Agents

>  <Form> (1,283)
free base

>  <CAS> (1,283)
25655-41-8

>  <URL> (1,283)
http://selleckchem.com/products/povidone-iodine.html

$$$$
S1499 Cefaclor.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (1,284)
1286

>  <Formula> (1,284)
C15H16ClN3O5S

>  <MolWeight> (1,284)
385.82264

>  <Cat> (1,284)
S1499

>  <Name> (1,284)
Cefaclor

>  <Synonyms> (1,284)
Cefachlor, Cefaclorum

>  <Target> (1,284)
Antibiotics

>  <Form> (1,284)
monohydrate

>  <CAS> (1,284)
70356-03-5

>  <URL> (1,284)
http://selleckchem.com/products/Cefaclor-(Ceclor).html

$$$$
Stavudine.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (1,285)
1287

>  <Formula> (1,285)
C10H12N2O4

>  <MolWeight> (1,285)
224.21328

>  <Cat> (1,285)
S1398

>  <Name> (1,285)
Stavudine (d4T)

>  <Synonyms> (1,285)
BMY-27857, Sanilvudine, NSC 163661,d4T

>  <Target> (1,285)
Reverse Transcriptase

>  <Form> (1,285)
free base

>  <CAS> (1,285)
3056-17-5

>  <URL> (1,285)
http://selleckchem.com/products/Stavudine.html

$$$$
NS-187.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (1,286)
1288

>  <Formula> (1,286)
C30H31F3N8O

>  <MolWeight> (1,286)
576.6153496

>  <Cat> (1,286)
S1369

>  <Name> (1,286)
Bafetinib (INNO-406)

>  <Synonyms> (1,286)
NS-187

>  <Target> (1,286)
Bcr-Abl

>  <Form> (1,286)
free base

>  <CAS> (1,286)
859212-16-1

>  <URL> (1,286)
http://selleckchem.com/products/Bafetinib.html

$$$$
S3608 Demethylzeylasteral.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (1,287)
1289

>  <Formula> (1,287)
C29H36O6

>  <MolWeight> (1,287)
480.59254

>  <Cat> (1,287)
S3608

>  <Name> (1,287)
Demethylzeylasteral (T-96)

>  <Synonyms> (1,287)
N/A

>  <Target> (1,287)
Immunology & Inflammation related

>  <Form> (1,287)
free base

>  <CAS> (1,287)
107316-88-1

>  <URL> (1,287)
http://selleckchem.com/products/demethylzeylasteral-t-96.html

$$$$
S3612 Rosmarinic acid.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (1,288)
1290

>  <Formula> (1,288)
C18H16O8

>  <MolWeight> (1,288)
360.31484

>  <Cat> (1,288)
S3612

>  <Name> (1,288)
Rosmarinic acid

>  <Synonyms> (1,288)
Rosemary acid

>  <Target> (1,288)
Complement System,I¦ÊB/IKK

>  <Form> (1,288)
free base

>  <CAS> (1,288)
20283-92-5

>  <URL> (1,288)
http://selleckchem.com/products/rosmarinic-acid.html

$$$$
S3692 N-Ethylmaleimide.cdx
csChFnd80/04182514562D

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    2.4560    0.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7616    4.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9158    2.4734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,289)
1291

>  <Formula> (1,289)
C6H7NO2

>  <MolWeight> (1,289)
125.12528

>  <Cat> (1,289)
S3692

>  <Name> (1,289)
N-Ethylmaleimide (NEM)

>  <Synonyms> (1,289)
N/A

>  <Target> (1,289)
Cysteine Protease,DUB

>  <Form> (1,289)
free base

>  <CAS> (1,289)
128-53-0

>  <URL> (1,289)
http://selleckchem.com/products/n-ethylmaleimide-nem.html

$$$$
S3697 Mafenide hydrochloride.cdx
csChFnd80/04182514562D

 13 12  0  0  0  0  0  0  0  0999 V2000
    4.8376    3.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,290)
1292

>  <Formula> (1,290)
C7H11ClN2O2S

>  <MolWeight> (1,290)
222.69244

>  <Cat> (1,290)
S3697

>  <Name> (1,290)
Mafenide hydrochloride

>  <Synonyms> (1,290)
4-Aminomethylbenzenesulfonamide hydrochloride

>  <Target> (1,290)
Carbonic Anhydrase

>  <Form> (1,290)
hydrochloride

>  <CAS> (1,290)
138-37-4

>  <URL> (1,290)
http://selleckchem.com/products/mafenide-hydrochloride.html

$$$$
S3698 Nortriptyline (hydrochloride).cdx
csChFnd80/04182514562D

 21 22  0  0  0  0  0  0  0  0999 V2000
    3.8680    4.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,291)
1293

>  <Formula> (1,291)
C19H22ClN

>  <MolWeight> (1,291)
299.83768

>  <Cat> (1,291)
S3698

>  <Name> (1,291)
Nortriptyline hydrochloride

>  <Synonyms> (1,291)
Desitriptyline HCl, ELF-101 hydrochloride, EN-7048 hydrochloride, Desmethylamitriptyline hydrochloride

>  <Target> (1,291)
Autophagy

>  <Form> (1,291)
hydrochloride

>  <CAS> (1,291)
894-71-3

>  <URL> (1,291)
http://selleckchem.com/products/nortriptyline-hydrochloride.html

$$$$
S3622 Diammonium Glycyrrhizinate.cdx
csChFnd80/04182514562D

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   10.9289    5.5710    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,292)
1294

>  <Formula> (1,292)
C42H68N2O16

>  <MolWeight> (1,292)
856.99312

>  <Cat> (1,292)
S3622

>  <Name> (1,292)
Diammonium Glycyrrhizinate

>  <Synonyms> (1,292)
N/A

>  <Target> (1,292)
Immunology & Inflammation related

>  <Form> (1,292)
ammonium salt

>  <CAS> (1,292)
79165-06-3

>  <URL> (1,292)
http://selleckchem.com/products/diammonium-glycyrrhizinate.html

$$$$
S3610 Cordycepin.cdx
csChFnd80/04182514562D

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 12 17  1  1  0  0  0
 12 13  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,293)
1295

>  <Formula> (1,293)
C10H13N5O3

>  <MolWeight> (1,293)
251.24192

>  <Cat> (1,293)
S3610

>  <Name> (1,293)
Cordycepin

>  <Synonyms> (1,293)
3'-Deoxyadenosine

>  <Target> (1,293)
MMP

>  <Form> (1,293)
free base

>  <CAS> (1,293)
73-03-0

>  <URL> (1,293)
http://selleckchem.com/products/cordycepin.html

$$$$
S3621 Pazufloxacin (mesylate).cdx
csChFnd80/04182514562D

 28 30  0  0  0  0  0  0  0  0999 V2000
    4.8378    2.7183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0493    3.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0364    4.8392    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8312    5.5201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6186    4.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219    3.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4042    5.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1928    4.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2090    3.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369    2.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3742    6.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4689    7.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8279    6.9194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4689    9.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2599    9.7102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6779    9.7102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1652    7.5651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    5.5372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6883    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369    1.3152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0829    1.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9773    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8226    1.0873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3883    2.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3883    3.8263    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9874    3.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7891    3.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3883    5.2271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  6 10  2  0  0  0  0
  5  7  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  4 13  1  0  0  0  0
  7 11  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 12 14  1  0  0  0  0
 11 17  2  0  0  0  0
  3 18  1  1  0  0  0
  9 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 10 20  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,294)
1296

>  <Formula> (1,294)
C17H19FN2O7S

>  <MolWeight> (1,294)
414.4053632

>  <Cat> (1,294)
S3621

>  <Name> (1,294)
Pazufloxacin mesylate

>  <Synonyms> (1,294)
T-3762, Pazucross

>  <Target> (1,294)
Bacterial

>  <Form> (1,294)
methanesulfonate

>  <CAS> (1,294)
163680-77-1

>  <URL> (1,294)
http://selleckchem.com/products/pazufloxacin-mesylate.html

$$$$
S3625 Tyramine.cdx
csChFnd80/04182514562D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.6425    2.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4395    2.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    0.7183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550    2.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2260    2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4373    0.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0760    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2260    0.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2928    2.7937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,295)
1297

>  <Formula> (1,295)
C8H11NO

>  <MolWeight> (1,295)
137.17904

>  <Cat> (1,295)
S3625

>  <Name> (1,295)
Tyramine

>  <Synonyms> (1,295)
4-hydroxyphenethylamine, para-tyramine, mydrial, uteramin

>  <Target> (1,295)
TAAR

>  <Form> (1,295)
free base

>  <CAS> (1,295)
51-67-2

>  <URL> (1,295)
http://selleckchem.com/products/tyramine.html

$$$$
S3684 Methacholine chloride.cdx
csChFnd80/04182514562D

 12 10  0  0  0  0  0  0  0  0999 V2000
    4.8497    1.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.3725    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6373    2.3725    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2746    3.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    3.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    1.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.6725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.7725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8978    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
>  <Mol_ID> (1,296)
1298

>  <Formula> (1,296)
C8H18ClNO2

>  <MolWeight> (1,296)
195.68702

>  <Cat> (1,296)
S3684

>  <Name> (1,296)
Methacholine chloride

>  <Synonyms> (1,296)
Mecholyl chloride, Acetyl-¦Â-methylcholine chloride

>  <Target> (1,296)
AChR

>  <Form> (1,296)
chloride

>  <CAS> (1,296)
62-51-1

>  <URL> (1,296)
http://selleckchem.com/products/methacholine-chloride.html

$$$$
S3732 Avibactam sodium.cdx
csChFnd80/04182514562D

 19 19  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.6123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    3.3123    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.8498    1.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6374    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.7123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.9125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2120    5.3647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4145    1.5502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4044    2.5401    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4145    3.5301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3944    1.5502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3944    3.5301    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.9612    3.5679    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    5.5498    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  1  0  0  0
  7  6  1  0  0  0  0
  6  8  2  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 12 10  1  0  0  0  0
  3 18  1  1  0  0  0
  2 19  1  0  0  0  0
 19  3  1  0  0  0  0
M  END
>  <Mol_ID> (1,297)
1299

>  <Formula> (1,297)
C7H10N3NaO6S

>  <MolWeight> (1,297)
287.22557

>  <Cat> (1,297)
S3732

>  <Name> (1,297)
Avibactam sodium

>  <Synonyms> (1,297)
AVE-1330A, NXL104

>  <Target> (1,297)
¦Â-lactamase

>  <Form> (1,297)
sodium salt

>  <CAS> (1,297)
1192491-61-4

>  <URL> (1,297)
http://selleckchem.com/products/avibactam-sodium.html

$$$$
S3676 Carbendazim.cdx
csChFnd80/04182514562D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4531    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4338    2.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7960    0.3077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2532    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7532    2.5724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2092    2.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5972    1.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0381    0.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9970    1.4785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6817    2.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0799    2.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9643    3.9070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7634    3.9449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  2  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,298)
1300

>  <Formula> (1,298)
C9H9N3O2

>  <MolWeight> (1,298)
191.18666

>  <Cat> (1,298)
S3676

>  <Name> (1,298)
Carbendazim

>  <Synonyms> (1,298)
Mercarzole, Carbendazole

>  <Target> (1,298)
Fungal

>  <Form> (1,298)
free base

>  <CAS> (1,298)
10605-21-7

>  <URL> (1,298)
http://selleckchem.com/products/carbendazim.html

$$$$
S3668 Thymopentin.cdx
csChFnd80/04182514562D

 48 48  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9741    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,299)
1301

>  <Formula> (1,299)
C30H49N9O9

>  <MolWeight> (1,299)
679.76496

>  <Cat> (1,299)
S3668

>  <Name> (1,299)
Thymopentin

>  <Synonyms> (1,299)
TP5

>  <Target> (1,299)
Immunology & Inflammation related

>  <Form> (1,299)
free base

>  <CAS> (1,299)
69558-55-0

>  <URL> (1,299)
http://selleckchem.com/products/thymopentin.html

$$$$
S3674 Levamlodipine.cdx
csChFnd80/04182514562D

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 13  4  1  0  0  0  0
  4  6  1  0  0  0  0
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 16  5  1  0  0  0  0
 12  7  2  0  0  0  0
 14  7  1  0  0  0  0
 11  8  2  0  0  0  0
 15  8  1  0  0  0  0
 10  9  1  0  0  0  0
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M  END
>  <Mol_ID> (1,300)
1302

>  <Formula> (1,300)
C20H25ClN2O5

>  <MolWeight> (1,300)
408.8759

>  <Cat> (1,300)
S3674

>  <Name> (1,300)
Levamlodipine

>  <Synonyms> (1,300)
S-amlodipine

>  <Target> (1,300)
Calcium Channel

>  <Form> (1,300)
free base

>  <CAS> (1,300)
103129-82-4

>  <URL> (1,300)
http://selleckchem.com/products/levamlodipine.html

$$$$
S3120 Doxepin hydrochloride.cdx
csChFnd80/04182514562D

 22 23  0  0  0  0  0  0  0  0999 V2000
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 11  5  1  0  0  0  0
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M  END
>  <Mol_ID> (1,301)
1303

>  <Formula> (1,301)
C19H22ClNO

>  <MolWeight> (1,301)
315.83708

>  <Cat> (1,301)
S3120

>  <Name> (1,301)
Doxepin HCl

>  <Synonyms> (1,301)
N/A

>  <Target> (1,301)
Histamine Receptor

>  <Form> (1,301)
hydrochloride

>  <CAS> (1,301)
1229-29-4

>  <URL> (1,301)
http://selleckchem.com/products/doxepin-hydrochloride-sinequan.html

$$$$
S3693 2,6-Dihydroxypurine.cdx
csChFnd80/04182514562D

 11 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,302)
1304

>  <Formula> (1,302)
C5H4N4O2

>  <MolWeight> (1,302)
152.11086

>  <Cat> (1,302)
S3693

>  <Name> (1,302)
2,6-Dihydroxypurine

>  <Synonyms> (1,302)
Xanthine, Isoxanthine

>  <Target> (1,302)
Others

>  <Form> (1,302)
free base

>  <CAS> (1,302)
69-89-6

>  <URL> (1,302)
http://selleckchem.com/products/2-6-dihydroxypurine.html

$$$$
S3713 Moxidectin.cdx
csChFnd80/04182514562D

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 43 48  1  0  0  0  0
M  END
>  <Mol_ID> (1,303)
1305

>  <Formula> (1,303)
C37H53NO8

>  <MolWeight> (1,303)
639.81862

>  <Cat> (1,303)
S3713

>  <Name> (1,303)
Moxidectin

>  <Synonyms> (1,303)
Milbemycin B

>  <Target> (1,303)
Parasite

>  <Form> (1,303)
free base

>  <CAS> (1,303)
113507-06-5

>  <URL> (1,303)
http://selleckchem.com/products/moxidectin.html

$$$$
Iopromide.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (1,304)
1306

>  <Formula> (1,304)
C18H24I3N3O8

>  <MolWeight> (1,304)
791.11187

>  <Cat> (1,304)
S3207

>  <Name> (1,304)
Iopromide

>  <Synonyms> (1,304)
N/A

>  <Target> (1,304)
Others

>  <Form> (1,304)
free base

>  <CAS> (1,304)
73334-07-3

>  <URL> (1,304)
http://selleckchem.com/products/iopromide.html

$$$$
S3726 Selexipag.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (1,305)
1307

>  <Formula> (1,305)
C26H32N4O4S

>  <MolWeight> (1,305)
496.62168

>  <Cat> (1,305)
S3726

>  <Name> (1,305)
Selexipag

>  <Synonyms> (1,305)
NS-304, ACT-293987

>  <Target> (1,305)
Prostaglandin Receptor

>  <Form> (1,305)
free base

>  <CAS> (1,305)
475086-01-2

>  <URL> (1,305)
http://selleckchem.com/products/selexipag.html

$$$$
S3728 Grazoprevir.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (1,306)
1308

>  <Formula> (1,306)
C38H50N6O9S

>  <MolWeight> (1,306)
766.9034

>  <Cat> (1,306)
S3728

>  <Name> (1,306)
Grazoprevir

>  <Synonyms> (1,306)
MK5172

>  <Target> (1,306)
HCV Protease

>  <Form> (1,306)
free base

>  <CAS> (1,306)
1350514-68-9

>  <URL> (1,306)
http://selleckchem.com/products/grazoprevir.html

$$$$
S3635 Medroxyprogesterone.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (1,307)
1309

>  <Formula> (1,307)
C22H32O3

>  <MolWeight> (1,307)
344.48768

>  <Cat> (1,307)
S3635

>  <Name> (1,307)
Medroxyprogesterone

>  <Synonyms> (1,307)
MP

>  <Target> (1,307)
Estrogen/progestogen Receptor

>  <Form> (1,307)
free base

>  <CAS> (1,307)
520-85-4

>  <URL> (1,307)
http://selleckchem.com/products/medroxyprogesterone.html

$$$$
S3637 Cefpirome (sulfate).cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (1,308)
1310

>  <Formula> (1,308)
C22H24N6O9S3

>  <MolWeight> (1,308)
612.65576

>  <Cat> (1,308)
S3637

>  <Name> (1,308)
Cefpirome sulfate

>  <Synonyms> (1,308)
HR-810 sulfate

>  <Target> (1,308)
Bacterial

>  <Form> (1,308)
sulfate

>  <CAS> (1,308)
98753-19-6

>  <URL> (1,308)
http://selleckchem.com/products/cefpirome-sulfate.html

$$$$
S3647 Mafenide (Acetate).cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (1,309)
1311

>  <Formula> (1,309)
C9H14N2O4S

>  <MolWeight> (1,309)
246.28346

>  <Cat> (1,309)
S3647

>  <Name> (1,309)
Mafenide Acetate

>  <Synonyms> (1,309)
N/A

>  <Target> (1,309)
Carbonic Anhydrase

>  <Form> (1,309)
acetate

>  <CAS> (1,309)
13009-99-9

>  <URL> (1,309)
http://selleckchem.com/products/mafenide-acetate.html

$$$$
S3648 Amlexanox.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (1,310)
1312

>  <Formula> (1,310)
C16H14N2O4

>  <MolWeight> (1,310)
298.29336

>  <Cat> (1,310)
S3648

>  <Name> (1,310)
Amlexanox (AA-673)

>  <Synonyms> (1,310)
CHX-3673, Amoxanox

>  <Target> (1,310)
Immunology & Inflammation related,I¦ÊB/IKK,TBK1

>  <Form> (1,310)
free base

>  <CAS> (1,310)
68302-57-8

>  <URL> (1,310)
http://selleckchem.com/products/amlexanox.html

$$$$
S3727 Vilanterol Trifenate.cdx
csChFnd80/04182514562D

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   10.4627    8.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2578    8.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0702   10.4756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0702   11.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8578   12.5756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6454   11.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 23  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
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 36 37  1  0  0  0  0
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 40 53  2  0  0  0  0
 40 54  1  0  0  0  0
M  END
>  <Mol_ID> (1,311)
1313

>  <Formula> (1,311)
C44H49Cl2NO7

>  <MolWeight> (1,311)
774.76836

>  <Cat> (1,311)
S3727

>  <Name> (1,311)
Vilanterol Trifenate

>  <Synonyms> (1,311)
GW642444M Trifenate

>  <Target> (1,311)
Adrenergic Receptor

>  <Form> (1,311)
trifenatate

>  <CAS> (1,311)
503070-58-4

>  <URL> (1,311)
http://selleckchem.com/products/vilanterol-trifenate.html

$$$$
S3655 Cefepime (Dihydrochloride Monohydrate).cdx
csChFnd80/04182514562D

 36 36  0  0  0  0  0  0  0  0999 V2000
    8.3107    2.7987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3107    4.1953    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5236    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9062    2.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9062    4.1953    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5241    4.8937    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7408    2.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5236    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9162    1.8087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7413    4.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9533    2.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2217    5.4505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5070    3.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4000   12.7737    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.7737    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  2  6  1  0  0  0  0
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  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
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 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  2  0  0  0  0
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 20 25  1  0  0  0  0
 22 26  2  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  2  0  0  0  0
 28 31  1  0  0  0  0
 29 30  1  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,312)
1314

>  <Formula> (1,312)
C19H28Cl2N6O6S2

>  <MolWeight> (1,312)
571.49822

>  <Cat> (1,312)
S3655

>  <Name> (1,312)
Cefepime Dihydrochloride Monohydrate

>  <Synonyms> (1,312)
N/A

>  <Target> (1,312)
Bacterial

>  <Form> (1,312)
dihydrochloride hydrate

>  <CAS> (1,312)
123171-59-5

>  <URL> (1,312)
http://selleckchem.com/products/cefepime-dihydrochloride-monohydrate.html

$$$$
S3656 Piribedil.cdx
csChFnd80/04182514562D

 22 25  0  0  0  0  0  0  0  0999 V2000
   10.9049    4.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9049    2.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6954    4.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2369    4.6392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6939    2.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2351    2.3725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0596    3.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4830    2.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2741    4.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0607    4.2069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0607    2.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    4.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500    2.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    4.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
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  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
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  6  8  1  0  0  0  0
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  7  9  2  0  0  0  0
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 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
>  <Mol_ID> (1,313)
1315

>  <Formula> (1,313)
C16H18N4O2

>  <MolWeight> (1,313)
298.33972

>  <Cat> (1,313)
S3656

>  <Name> (1,313)
Piribedil

>  <Synonyms> (1,313)
Trivastal, Trivastan

>  <Target> (1,313)
Adrenergic Receptor,Dopamine Receptor

>  <Form> (1,313)
free base

>  <CAS> (1,313)
3605-01-4

>  <URL> (1,313)
http://selleckchem.com/products/piribedil.html

$$$$
S3657 Promestriene.cdx
csChFnd80/04182514562D

 27 30  0  0  0  0  0  0  0  0999 V2000
    9.6808    2.1088    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4594    2.7969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9023    2.7969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6808    0.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2479    2.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4594    4.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9023    4.1778    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1984    2.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4594    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2479    0.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0715    2.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6808    4.8707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2383    4.5865    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9221    5.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0111    3.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0316    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  1  4  1  0  0  0  0
  1 25  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 26  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 27  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  1  0  0  0
  7 12  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  2  0  0  0  0
 13 18  1  1  0  0  0
 13 15  1  0  0  0  0
 16 19  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,314)
1316

>  <Formula> (1,314)
C22H32O2

>  <MolWeight> (1,314)
328.48828

>  <Cat> (1,314)
S3657

>  <Name> (1,314)
Promestriene

>  <Synonyms> (1,314)
3-propyl ethyl, 17B-methyl estradiol

>  <Target> (1,314)
Estrogen/progestogen Receptor

>  <Form> (1,314)
free base

>  <CAS> (1,314)
39219-28-8

>  <URL> (1,314)
http://selleckchem.com/products/promestriene.html

$$$$
S3658 O6-Benzylguanine.cdx
csChFnd80/04182514562D

 18 20  0  0  0  0  0  0  0  0999 V2000
    3.6598    2.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    2.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6598    0.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9604    2.5247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    2.0869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    4.1782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9604    0.2725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7737    1.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    0.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6598    4.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6598    6.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    6.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8799    6.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    8.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8799    8.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6598    9.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
>  <Mol_ID> (1,315)
1317

>  <Formula> (1,315)
C12H11N5O

>  <MolWeight> (1,315)
241.24864

>  <Cat> (1,315)
S3658

>  <Name> (1,315)
O6-Benzylguanine

>  <Synonyms> (1,315)
O6-BG

>  <Target> (1,315)
DNA alkylator

>  <Form> (1,315)
free base

>  <CAS> (1,315)
19916-73-5

>  <URL> (1,315)
http://selleckchem.com/products/o6-benzylguanine.html

$$$$
S3659 Fludrocortisone (acetate).cdx
csChFnd80/04182514562D

 32 35  0  0  0  0  0  0  0  0999 V2000
    4.8356    2.7560    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6921    2.0803    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0315    2.0803    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8356    4.1607    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8356    1.3523    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6921    0.6766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4439    2.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6921    3.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2273    2.7560    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0315    0.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0315    4.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5877    4.8365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8356    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4439    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2481    2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2273    4.1607    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6200    2.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2481    0.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4242    4.8365    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2273    5.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6200    4.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4242    6.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6200    5.6167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5677    6.8647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1762    6.9159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5677    8.2684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8158    8.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8158   10.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0117    8.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0315    3.4840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2273    1.3523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  1  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 31  1  1  0  0  0
  4 11  1  0  0  0  0
  4 12  1  1  0  0  0
  6 13  1  0  0  0  0
  6 14  2  0  0  0  0
  7 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 32  1  6  0  0  0
 10 13  1  0  0  0  0
 11 16  1  0  0  0  0
 14 18  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  1  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 21  1  0  0  0  0
 19 23  1  1  0  0  0
 19 24  1  6  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,316)
1318

>  <Formula> (1,316)
C23H31FO6

>  <MolWeight> (1,316)
422.4870432

>  <Cat> (1,316)
S3659

>  <Name> (1,316)
Fludrocortisone acetate

>  <Synonyms> (1,316)
9¦Á-fluorocortisol acetate

>  <Target> (1,316)
Others

>  <Form> (1,316)
free base

>  <CAS> (1,316)
514-36-3

>  <URL> (1,316)
http://selleckchem.com/products/fludrocortisone-acetate.html

$$$$
S3742 Cholic acid.cdx
csChFnd80/04182514562D

 33 36  0  0  0  0  0  0  0  0999 V2000
    2.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6060    3.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4289    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6060    5.3326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0387    6.6640    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3909    7.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7534    8.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1057    8.7411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0487    7.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0621    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0955    7.7511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4680   10.0932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  1  6  0  0  0
 15 21  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 11 26  1  0  0  0  0
 26 27  1  0  0  0  0
  1 27  1  0  0  0  0
  6 27  1  0  0  0  0
 27 28  1  1  0  0  0
 19 29  2  0  0  0  0
 19 30  1  0  0  0  0
 26 31  1  6  0  0  0
 11 32  1  1  0  0  0
 12 33  1  6  0  0  0
M  END
>  <Mol_ID> (1,317)
1319

>  <Formula> (1,317)
C24H40O5

>  <MolWeight> (1,317)
408.5714

>  <Cat> (1,317)
S3742

>  <Name> (1,317)
Cholic acid

>  <Synonyms> (1,317)
N/A

>  <Target> (1,317)
Others

>  <Form> (1,317)
free base

>  <CAS> (1,317)
81-25-4

>  <URL> (1,317)
http://selleckchem.com/products/cholic-acid.html

$$$$
S3711 Carbasalate Calcium.cdx
csChFnd80/04182514562D

 31 31  0  0  0  0  0  0  0  0999 V2000
   10.5758    5.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5758    4.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3255    6.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8365    6.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8365    3.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3255    3.8336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424    6.0139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3255    8.1424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0195    5.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0195    4.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3255    2.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3960    7.0214    0.0000 Ca  0  0  0  0  0  0  0  0  0  0  0  0
   10.5758    1.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424    1.7204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8151    6.1534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    6.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4178    6.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    8.2561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4178    4.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    6.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    4.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    4.0247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    2.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4178    1.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8151    1.9271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5975    0.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3886    0.0412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7962    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5975    2.0924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 10  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
M  END
>  <Mol_ID> (1,318)
1320

>  <Formula> (1,318)
C19H18CaN2O9

>  <MolWeight> (1,318)
458.43222

>  <Cat> (1,318)
S3711

>  <Name> (1,318)
Carbasalate Calcium

>  <Synonyms> (1,318)
Iromin, Alcacyl, Omegin, Rheomin, Solupsan

>  <Target> (1,318)
Anti-infection

>  <Form> (1,318)
calcium salt

>  <CAS> (1,318)
5749-67-7

>  <URL> (1,318)
http://selleckchem.com/products/carbasalate-calcium.html

$$$$
S3653 Spermidine trihydrochloride.cdx
csChFnd80/04182514562D

 13  9  0  0  0  0  0  0  0  0999 V2000
    6.3484    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1360    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5609    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9236    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7733    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7111    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9857    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4987    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1982    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2862    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    8.0340    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.0340    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.6340    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,319)
1321

>  <Formula> (1,319)
C7H22Cl3N3

>  <MolWeight> (1,319)
254.62868

>  <Cat> (1,319)
S3653

>  <Name> (1,319)
Spermidine trihydrochloride

>  <Synonyms> (1,319)
4-Azaoctamethylenediamine trihydrochloride

>  <Target> (1,319)
Autophagy,NMDAR

>  <Form> (1,319)
trihydrochloride

>  <CAS> (1,319)
334-50-9

>  <URL> (1,319)
http://selleckchem.com/products/spermidine-trihydrochloride.html

$$$$
S3705 Chlorobutanol.cdx
csChFnd80/04182514562D

  8  7  0  0  0  0  0  0  0  0999 V2000
    2.8000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,320)
1322

>  <Formula> (1,320)
C4H7Cl3O

>  <MolWeight> (1,320)
177.45678

>  <Cat> (1,320)
S3705

>  <Name> (1,320)
Chlorobutanol

>  <Synonyms> (1,320)
Chlorbutol, Chloreton, Chloretone, Chlortran

>  <Target> (1,320)
Fungal

>  <Form> (1,320)
free base

>  <CAS> (1,320)
57-15-8

>  <URL> (1,320)
http://selleckchem.com/products/chlorobutanol.html

$$$$
S3714 Lifitegrast.cdx
csChFnd80/04182514562D

 41 45  0  0  0  0  0  0  0  0999 V2000
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7304    4.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5533    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7304    6.7326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    1.5876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 15 13  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 22 26  1  0  0  0  0
  3 27  1  0  0  0  0
  9 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 29  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 34  1  0  0  0  0
 26 39  2  0  0  0  0
 26 40  2  0  0  0  0
 26 41  1  0  0  0  0
M  END
>  <Mol_ID> (1,321)
1323

>  <Formula> (1,321)
C29H24Cl2N2O7S

>  <MolWeight> (1,321)
615.48106

>  <Cat> (1,321)
S3714

>  <Name> (1,321)
Lifitegrast

>  <Synonyms> (1,321)
SAR1118,SHP-606

>  <Target> (1,321)
Integrin

>  <Form> (1,321)
free base

>  <CAS> (1,321)
1025967-78-5

>  <URL> (1,321)
http://selleckchem.com/products/lifitegrast.html

$$$$
S3719 Topiroxostat.cdx
csChFnd80/04182514562D

 19 21  0  0  0  0  0  0  0  0999 V2000
    6.1727    3.8444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5702    3.7611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9229    2.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7433    1.6521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6617    2.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7388    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4355    0.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2263    1.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3205    2.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6239    2.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8331    0.8733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9799    2.8433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3242    3.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3068    2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9349    0.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5800    0.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5972    1.4829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    3.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  2  0  0  0  0
  1  5  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  3  8  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 18 19  3  0  0  0  0
 12 18  1  0  0  0  0
  5 14  1  0  0  0  0
  5  4  1  0  0  0  0
  2  3  1  0  0  0  0
M  END
>  <Mol_ID> (1,322)
1324

>  <Formula> (1,322)
C13H8N6

>  <MolWeight> (1,322)
248.24282

>  <Cat> (1,322)
S3719

>  <Name> (1,322)
Topiroxostat

>  <Synonyms> (1,322)
N/A

>  <Target> (1,322)
P450 (e.g. CYP17),Xanthine Oxidase

>  <Form> (1,322)
free base

>  <CAS> (1,322)
577778-58-6

>  <URL> (1,322)
http://selleckchem.com/products/topiroxostat.html

$$$$
S3720 Elafibranor.cdx
csChFnd80/04182514562D

 27 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 17 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
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 22 26  1  0  0  0  0
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M  END
>  <Mol_ID> (1,323)
1325

>  <Formula> (1,323)
C22H24O4S

>  <MolWeight> (1,323)
384.48856

>  <Cat> (1,323)
S3720

>  <Name> (1,323)
Elafibranor

>  <Synonyms> (1,323)
GFT505

>  <Target> (1,323)
PPAR

>  <Form> (1,323)
free base

>  <CAS> (1,323)
923978-27-2

>  <URL> (1,323)
http://selleckchem.com/products/elafibranor.html

$$$$
S3722 Isavuconazole.cdx
csChFnd80/04182514562D

 31 34  0  0  0  0  0  0  0  0999 V2000
    3.3607    6.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7859    4.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6040    3.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9969    3.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5717    5.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7536    6.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3929    4.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6672    6.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0379    6.2478    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.9672    5.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3894    4.1523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.3894    2.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11  5  1  0  0  0  0
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 30 31  1  0  0  0  0
 16 30  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 31 27  2  0  0  0  0
M  END
>  <Mol_ID> (1,324)
1326

>  <Formula> (1,324)
C22H17F2N5OS

>  <MolWeight> (1,324)
437.4650864

>  <Cat> (1,324)
S3722

>  <Name> (1,324)
Isavuconazole

>  <Synonyms> (1,324)
BAL-4815, RO-0094815

>  <Target> (1,324)
Fungal

>  <Form> (1,324)
free base

>  <CAS> (1,324)
241479-67-4

>  <URL> (1,324)
http://selleckchem.com/products/isavuconazole.html

$$$$
S3723 Ramosetron  Hydrochloride.cdx
csChFnd80/04182514562D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.7486    2.4550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0277    3.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8230    3.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3024    1.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2402    2.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8973    4.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5301    4.7111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4485    3.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9350    0.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4478    3.0041    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2402    0.9013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9696    5.9940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6527    2.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4495    4.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8682    3.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6650    5.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8743    4.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1977    2.5629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2077    4.8281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0256    3.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4273    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
 10  5  1  6  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,325)
1327

>  <Formula> (1,325)
C17H18ClN3O

>  <MolWeight> (1,325)
315.79732

>  <Cat> (1,325)
S3723

>  <Name> (1,325)
Ramosetron Hydrochloride

>  <Synonyms> (1,325)
YM-060

>  <Target> (1,325)
5-HT Receptor

>  <Form> (1,325)
hydrochloride

>  <CAS> (1,325)
132907-72-3

>  <URL> (1,325)
http://selleckchem.com/products/ramosetron-hydrochloride.html

$$$$
S3724 Velpatasvir.cdx
csChFnd80/04182514562D

 65 73  0  0  0  0  0  0  0  0999 V2000
    0.0000   10.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.8239    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497   10.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.8239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   12.2239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   12.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   12.2239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   14.3239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.7239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7171    7.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5791    8.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9106    7.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2017    6.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5331    6.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5735    7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2825    8.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9510    8.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9050    6.6031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9454    7.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6543    8.9093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3229    9.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1961    5.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5276    4.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5680    5.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2769    7.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8186    3.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1501    2.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1905    3.9359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8995    5.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5829    3.7895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1523    5.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1119    6.0053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.5217    5.3596    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.5618    4.4231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7738    5.1229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.4828    6.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0910    6.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0507    4.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4157    3.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5464    2.2115    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.1388    2.4646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8232    2.7800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4003    0.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5311    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1235    0.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9540    1.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2308    2.5270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.3616    1.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8079    0.5685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 15  1  0  0  0  0
 17 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  1  6  0  0  0
 23 24  1  0  0  0  0
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 27 23  2  0  0  0  0
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 37 32  1  0  0  0  0
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 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 35  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 40  1  0  0  0  0
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 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 45  1  0  0  0  0
 49 47  1  6  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 49  1  0  0  0  0
 51 54  1  6  0  0  0
 50 55  1  0  0  0  0
 56 55  1  1  0  0  0
 55 57  2  0  0  0  0
 56 58  1  0  0  0  0
 56 59  1  0  0  0  0
 59 60  1  0  0  0  0
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 58 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 62 65  2  0  0  0  0
M  END
>  <Mol_ID> (1,326)
1328

>  <Formula> (1,326)
C49H54N8O8

>  <MolWeight> (1,326)
883.00186

>  <Cat> (1,326)
S3724

>  <Name> (1,326)
Velpatasvir

>  <Synonyms> (1,326)
GS-5816,VEL

>  <Target> (1,326)
COVID-19,HCV Protease

>  <Form> (1,326)
free base

>  <CAS> (1,326)
1377049-84-7

>  <URL> (1,326)
http://selleckchem.com/products/velpatasvir.html

$$$$
S3735 Umeclidinium bromide.cdx
csChFnd80/04182514562D

 33 36  0  0  0  0  0  0  0  0999 V2000
    7.0286    4.7164    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.7215    4.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6335    5.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8489    6.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3950    7.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9454    6.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2476    6.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1596    6.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9621    3.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3324    3.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3223    2.9698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6746    3.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  1  9  1  0  0  0  0
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  4 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,327)
1329

>  <Formula> (1,327)
C29H34BrNO2

>  <MolWeight> (1,327)
508.48976

>  <Cat> (1,327)
S3735

>  <Name> (1,327)
Umeclidinium bromide

>  <Synonyms> (1,327)
GSK573719A

>  <Target> (1,327)
AChR

>  <Form> (1,327)
bromide

>  <CAS> (1,327)
869113-09-7

>  <URL> (1,327)
http://selleckchem.com/products/umeclidinium-bromide.html

$$$$
S3745 Balsalazide disodium.cdx
csChFnd80/04182514562D

 30 27  0  0  0  0  0  0  0  0999 V2000
    2.4236    2.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4236    0.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446    4.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,328)
1330

>  <Formula> (1,328)
C17H17N3Na2O8

>  <MolWeight> (1,328)
437.31172

>  <Cat> (1,328)
S3745

>  <Name> (1,328)
Balsalazide disodium

>  <Synonyms> (1,328)
N/A

>  <Target> (1,328)
Immunology & Inflammation related,Interleukins,STAT

>  <Form> (1,328)
disodium salt dihydrate

>  <CAS> (1,328)
150399-21-6

>  <URL> (1,328)
http://selleckchem.com/products/balsalazide-disodium.html

$$$$
S3746 Lumefantrine.cdx
csChFnd80/04182514562D

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    8.2154    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5239    6.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3525    5.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9239    6.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5902    7.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2154    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0267    8.7299    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.8638    7.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7170    4.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14  8  1  0  0  0  0
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 33 30  1  0  0  0  0
 32 31  1  0  0  0  0
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 34 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,329)
1331

>  <Formula> (1,329)
C30H32Cl3NO

>  <MolWeight> (1,329)
528.94018

>  <Cat> (1,329)
S3746

>  <Name> (1,329)
Lumefantrine

>  <Synonyms> (1,329)
benflumetol

>  <Target> (1,329)
Anti-infection

>  <Form> (1,329)
free base

>  <CAS> (1,329)
82186-77-4

>  <URL> (1,329)
http://selleckchem.com/products/lumefantrine.html

$$$$
S3706 Sarpogrelate hydrochloride.cdx
csChFnd80/04182514562D

 32 32  0  0  0  0  0  0  0  0999 V2000
   10.9123    2.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1314    2.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7103    2.8652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9123    0.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1314    4.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3507    2.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5348    2.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1314    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3244    4.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3507    0.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,330)
1332

>  <Formula> (1,330)
C24H32ClNO6

>  <MolWeight> (1,330)
465.96698

>  <Cat> (1,330)
S3706

>  <Name> (1,330)
Sarpogrelate hydrochloride

>  <Synonyms> (1,330)
MCI-9042

>  <Target> (1,330)
5-HT Receptor

>  <Form> (1,330)
hydrochloride

>  <CAS> (1,330)
135159-51-2

>  <URL> (1,330)
http://selleckchem.com/products/sarpogrelate-hydrochloride.html

$$$$
S3716 Flibanserin.cdx
csChFnd80/04182514562D

 28 31  0  0  0  0  0  0  0  0999 V2000
    2.4263    3.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4677    2.4917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5072    1.3571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,331)
1333

>  <Formula> (1,331)
C20H21F3N4O

>  <MolWeight> (1,331)
390.4021496

>  <Cat> (1,331)
S3716

>  <Name> (1,331)
Flibanserin

>  <Synonyms> (1,331)
BIMT-17, BIMT-17-BS

>  <Target> (1,331)
5-HT Receptor

>  <Form> (1,331)
free base

>  <CAS> (1,331)
167933-07-5

>  <URL> (1,331)
http://selleckchem.com/products/flibanserin.html

$$$$
S3739 Calcipotriene.cdx
csChFnd80/04182514562D

 32 35  0  0  0  0  0  0  0  0999 V2000
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    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8465    2.8055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    4.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6246    4.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1395    8.8379    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9607    7.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1380    6.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8193    6.9999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6246    6.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4038    7.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4038    8.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6051    9.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8071    8.4018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9562    9.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6366   11.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5728   10.1691    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9255   10.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9144    9.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2671    9.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6309   11.2519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2560    8.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6170    7.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6079    8.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9604    5.6195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3520    9.5379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  6  0  0  0
  3  8  1  1  0  0  0
  4  9  2  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 12 20  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  1  0  0  0
 23 22  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 30  1  0  0  0  0
 26 28  1  0  0  0  0
 12 23  1  0  0  0  0
 11 16  2  0  0  0  0
  5 10  2  0  0  0  0
 15 31  1  6  0  0  0
 12 32  1  6  0  0  0
M  END
>  <Mol_ID> (1,332)
1334

>  <Formula> (1,332)
C27H40O3

>  <MolWeight> (1,332)
412.6047

>  <Cat> (1,332)
S3739

>  <Name> (1,332)
Calcipotriene

>  <Synonyms> (1,332)
Calcipotriol, MC903

>  <Target> (1,332)
Vitamin

>  <Form> (1,332)
free base

>  <CAS> (1,332)
112965-21-6

>  <URL> (1,332)
http://selleckchem.com/products/calcipotriene.html

$$$$
Boceprevir (SCH 503034).cdx
csChFnd80/04182514562D

 39 41  0  0  0  0  0  0  0  0999 V2000
    6.0596    2.7156    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3507    4.0850    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7430    4.2313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3124    2.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2720    2.0156    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0596    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4139    5.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8465    6.4569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0445    4.8343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5384    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6809    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4430    5.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8430    5.4438    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5430    4.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2430    3.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7430    6.6562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7554    4.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3306    3.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5430    6.6562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5430    9.0811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6306    9.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0554   10.9935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1634    5.9223    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6652    7.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7841    8.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4013    8.0983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0479    7.4483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7807    5.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    4.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    2.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8484    3.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2858    9.6243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6673    2.8619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0949    0.8829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  1  5  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2  7  1  1  0  0  0
  6 10  1  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 20 21  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 22 23  1  0  0  0  0
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 13 19  1  1  0  0  0
  3 12  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 28 31  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 33 36  1  0  0  0  0
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 27 32  1  0  0  0  0
 29 37  1  0  0  0  0
  9 27  1  0  0  0  0
  1 38  1  1  0  0  0
  5 39  1  1  0  0  0
M  END
>  <Mol_ID> (1,333)
1335

>  <Formula> (1,333)
C27H45N5O5

>  <MolWeight> (1,333)
519.6767

>  <Cat> (1,333)
S3733

>  <Name> (1,333)
Boceprevir

>  <Synonyms> (1,333)
EBP 520, SCH 503034

>  <Target> (1,333)
COVID-19,HCV Protease

>  <Form> (1,333)
free base

>  <CAS> (1,333)
394730-60-0

>  <URL> (1,333)
http://selleckchem.com/products/boceprevir.html

$$$$
S3750 Sodium benzoate.cdx
csChFnd80/04182514562D

 10  9  0  0  0  0  0  0  0  0999 V2000
    1.2300    2.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0060    2.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4167    2.0932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2300    4.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4107    0.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0217    4.8807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4465    4.8855    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9008    4.9819    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,334)
1336

>  <Formula> (1,334)
C7H5NaO2

>  <MolWeight> (1,334)
144.10317

>  <Cat> (1,334)
S3750

>  <Name> (1,334)
Sodium benzoate

>  <Synonyms> (1,334)
Benzoic acid sodium salt

>  <Target> (1,334)
Others

>  <Form> (1,334)
sodium salt

>  <CAS> (1,334)
532-32-1

>  <URL> (1,334)
http://selleckchem.com/products/sodium-benzoate.html

$$$$
S3730 Metaxalone.cdx
csChFnd80/04182514562D

 16 17  0  0  0  0  0  0  0  0999 V2000
    3.6554    3.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6554    2.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8679    4.1942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4361    4.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4489    1.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0807    3.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2264    3.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2272    2.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4489    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2939    4.1944    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    4.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5733    3.6285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4434    5.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5077    4.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8111    5.8775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9013    4.5266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  8  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,335)
1337

>  <Formula> (1,335)
C12H15NO3

>  <MolWeight> (1,335)
221.2524

>  <Cat> (1,335)
S3730

>  <Name> (1,335)
Metaxalone

>  <Synonyms> (1,335)
Skelaxin, Methaxalonum, Zorane

>  <Target> (1,335)
Others

>  <Form> (1,335)
free base

>  <CAS> (1,335)
1665-48-1

>  <URL> (1,335)
http://selleckchem.com/products/metaxalone.html

$$$$
S3747 Levothyroxine sodium.cdx
csChFnd80/04182514562D

 25 25  0  0  0  0  0  0  0  0999 V2000
    3.6552    3.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8689    4.2041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6552    2.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4652    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0827    3.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4780    1.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2393    3.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0827    2.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2929    4.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2409    2.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4780    0.0253    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1980    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    7.2948    1.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8703    1.4059    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    8.5073    3.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2929    5.6020    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.0293    1.4355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5015    2.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7203    1.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9384    2.1023    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1500    1.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9384    3.5064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1500    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3627    2.1029    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.5056    2.1006    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 10  2  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 13 18  1  0  0  0  0
 15 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  6  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,336)
1338

>  <Formula> (1,336)
C15H10I4NNaO4

>  <MolWeight> (1,336)
798.85185

>  <Cat> (1,336)
S3747

>  <Name> (1,336)
Levothyroxine sodium

>  <Synonyms> (1,336)
L-T4 sodium, L-Thyroxine sodium, LT4 sodium

>  <Target> (1,336)
THR

>  <Form> (1,336)
sodium salt

>  <CAS> (1,336)
55-03-8

>  <URL> (1,336)
http://selleckchem.com/products/levothyroxine-sodium.html

$$$$
S3729 Iron sucrose.cdx
csChFnd80/04182514562D

 44 39  0  0  0  0  0  0  0  0999 V2000
   10.7681   12.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9806   11.3178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5557   11.3178    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.7681   13.4178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1930   12.0178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9806    9.9178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4054   11.3178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1930   13.4178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4054    9.9178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6179   12.0178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8303   11.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6179   13.4178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0428   12.0178    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.8303    9.9178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8228    6.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0352    6.2300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6103    6.2300    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.8228    8.3300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2476    6.9300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0352    4.8300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4601    6.2300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2476    8.3300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4601    4.8300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6725    6.9300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8849    6.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6725    8.3300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0974    6.9300    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.8849    4.8300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8724    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0848    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6599    1.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.8724    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2972    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0848    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5097    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2972    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5097    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7221    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9345    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7221    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1470    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.9345    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   28.7298    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
    0.0000   28.7298    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  5  7  1  0  0  0  0
  5  8  1  1  0  0  0
  7  9  1  1  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  1  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  6  0  0  0
 19 21  1  0  0  0  0
 19 22  1  1  0  0  0
 21 23  1  1  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  1  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  2  0  0  0  0
 30 33  1  0  0  0  0
 30 34  1  6  0  0  0
 33 35  1  0  0  0  0
 33 36  1  1  0  0  0
 35 37  1  1  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  1  0  0  0
 39 41  1  0  0  0  0
 39 42  2  0  0  0  0
M  END
>  <Mol_ID> (1,337)
1339

>  <Formula> (1,337)
C18H24Fe2O24

>  <MolWeight> (1,337)
736.05876

>  <Cat> (1,337)
S3729

>  <Name> (1,337)
Iron sucrose

>  <Synonyms> (1,337)
Iron saccharate, Sucroferric oxyhydroxide

>  <Target> (1,337)
Others

>  <Form> (1,337)
Iron saccharate

>  <CAS> (1,337)
8047-67-4

>  <URL> (1,337)
http://selleckchem.com/products/iron-sucrose.html

$$$$
S3639 Tacrine hydrochloride hydrate.cdx
csChFnd80/04182514562D

 17 17  0  0  0  0  0  0  0  0999 V2000
    6.0621    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8097    2.4488    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
    9.8097    0.9175    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  5 14  2  0  0  0  0
  1 14  1  0  0  0  0
 13 15  1  0  0  0  0
A   16
?xHCl?
A   17
?xH2O?
M  END
>  <Mol_ID> (1,338)
1340

>  <Formula> (1,338)
C13H14N2R2

>  <MolWeight> (1,338)
198.26366

>  <Cat> (1,338)
S3639

>  <Name> (1,338)
Tacrine hydrochloride hydrate

>  <Synonyms> (1,338)
Tacrine, Tetrahydroaminacrine, Tetrahydroaminoacridine

>  <Target> (1,338)
AChR,HNMT

>  <Form> (1,338)
hydrochloride hydrate

>  <CAS> (1,338)
206658-92-6

>  <URL> (1,338)
http://selleckchem.com/products/tacrine-hydrochloride-hydrate.html

$$$$
S3751 Quinidine sulfate.cdx
csChFnd80/04182514562D

 59 62  0  0  0  0  0  0  0  0999 V2000
   22.8927    4.9788    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.4929    4.9788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3212    4.9788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8927    3.5789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8927    6.3569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4305   15.0399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0306   15.0399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4681    2.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7664    2.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4644    0.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2802    2.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7664    4.2548    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9531    2.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2093    0.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6708    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0562    2.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9909    4.9618    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5660    4.9478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9554    0.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0288    0.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8438    2.8942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8545    5.8961    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   15.5336    6.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8438    4.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4751    7.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1531    5.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3557    7.1012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7797    8.4799    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.6665    6.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6978    9.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9102   10.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8722    3.8637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1830    8.2307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6243    2.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9226    3.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6206    1.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4364    3.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9226    4.5465    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1093    2.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3656    0.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8271    0.2917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1472    5.2535    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7223    5.2395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1117    1.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1850    1.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0108    6.1878    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.6899    6.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6314    7.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3093    6.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5120    7.3929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9359    8.7715    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8228    7.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8540   10.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0665   10.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0284    4.1554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3392    8.5223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  6  0  0  0
 13 19  1  0  0  0  0
 14 20  2  0  0  0  0
 15 19  2  0  0  0  0
 16 21  1  0  0  0  0
 16 20  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 32  1  6  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 33  1  6  0  0  0
 28 30  1  6  0  0  0
 30 31  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 34 37  1  0  0  0  0
 35 38  1  0  0  0  0
 35 39  2  0  0  0  0
 36 40  1  0  0  0  0
 36 41  1  0  0  0  0
 37 42  2  0  0  0  0
 38 43  1  0  0  0  0
 38 44  1  6  0  0  0
 39 45  1  0  0  0  0
 40 46  2  0  0  0  0
 41 45  2  0  0  0  0
 42 47  1  0  0  0  0
 42 46  1  0  0  0  0
 43 48  1  0  0  0  0
 43 49  1  0  0  0  0
 43 58  1  6  0  0  0
 47 50  1  0  0  0  0
 48 51  1  0  0  0  0
 48 52  1  0  0  0  0
 49 53  1  0  0  0  0
 51 54  1  0  0  0  0
 52 55  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 53 59  1  6  0  0  0
 54 56  1  6  0  0  0
 56 57  2  0  0  0  0
M  END
>  <Mol_ID> (1,339)
1341

>  <Formula> (1,339)
C40H54N4O10S

>  <MolWeight> (1,339)
782.94256

>  <Cat> (1,339)
S3751

>  <Name> (1,339)
Quinidine hemisulfate hydrate

>  <Synonyms> (1,339)
Chinidin Sodium, Pitayine Sodium, ¦Â-quinine Sodium, (+)-quinidine Sodium

>  <Target> (1,339)
Sodium Channel

>  <Form> (1,339)
hemisulfate hydrate

>  <CAS> (1,339)
6591-63-5

>  <URL> (1,339)
http://selleckchem.com/products/quinidine-sulfate.html

$$$$
S3741 Benznidazole.cdx
csChFnd80/04182514562D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.9726    1.7626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6875    2.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8830    0.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1850    2.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8043    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3621    3.6202    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.5043    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3804    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3521    4.6102    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.6010    2.4772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3804    0.3820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8093    1.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0238    2.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0238    3.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2352    1.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2357    4.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4482    2.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4479    3.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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M  END
>  <Mol_ID> (1,340)
1342

>  <Formula> (1,340)
C12H12N4O3

>  <MolWeight> (1,340)
260.24868

>  <Cat> (1,340)
S3741

>  <Name> (1,340)
Benznidazole

>  <Synonyms> (1,340)
Radanil

>  <Target> (1,340)
Parasite

>  <Form> (1,340)
free base

>  <CAS> (1,340)
22994-85-0

>  <URL> (1,340)
http://selleckchem.com/products/benznidazole.html

$$$$
Colchicine.cdx
csChFnd80/04182514562D

 30 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,341)
1343

>  <Formula> (1,341)
C22H25NO6

>  <MolWeight> (1,341)
399.437

>  <Cat> (1,341)
S2284

>  <Name> (1,341)
Colchicine (NSC 757)

>  <Synonyms> (1,341)
Colchineos, Colchisol, Colcin,NSC 757

>  <Target> (1,341)
Microtubule Associated

>  <Form> (1,341)
free base

>  <CAS> (1,341)
64-86-8

>  <URL> (1,341)
http://selleckchem.com/products/colchicine.html

$$$$
Cinchonine.cdx
csChFnd80/04182514562D

 24 27  0  0  0  0  0  0  0  0999 V2000
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 10  3  1  0  0  0  0
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M  END
>  <Mol_ID> (1,342)
1344

>  <Formula> (1,342)
C19H22N2O

>  <MolWeight> (1,342)
294.39078

>  <Cat> (1,342)
S2283

>  <Name> (1,342)
Cinchonine(LA40221)

>  <Synonyms> (1,342)
N/A

>  <Target> (1,342)
5-alpha Reductase

>  <Form> (1,342)
free base

>  <CAS> (1,342)
118-10-5

>  <URL> (1,342)
http://selleckchem.com/products/cinchonine.html

$$$$
S4760 (2-Hydroxypropyl)-¦Â-cyclodextrin (HP-¦Â-CD.cdx
csChFnd80/04182514562D

105112  0  0  0  0  0  0  0  0999 V2000
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   15.8257   21.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.0110   22.2823    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   18.3540   22.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2549   23.3320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  6 11  1  0  0  0  0
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 99102  1  0  0  0  0
100103  1  0  0  0  0
103104  1  0  0  0  0
103105  1  0  0  0  0
M  END
>  <Mol_ID> (1,343)
1345

>  <Formula> (1,343)
C63H112O42

>  <MolWeight> (1,343)
1541.53818

>  <Cat> (1,343)
S4760

>  <Name> (1,343)
(2-Hydroxypropyl)-¦Â-cyclodextrin (HP-¦Â-CD)

>  <Synonyms> (1,343)
HP-¦Â-cyclodextrin, Hydroxypropyl betadex, Hydroxypropyl-¦Â-cyclodextrin

>  <Target> (1,343)
Beta Amyloid,Hydrotropic Agents

>  <Form> (1,343)
free base

>  <CAS> (1,343)
128446-35-5

>  <URL> (1,343)
http://selleckchem.com/products/2-hydroxypropyl-beta-cyclodextrin-hp-beta-cd.html

$$$$
S3666 Ilaprazole.cdx
csChFnd80/04182514562D

 26 29  0  0  0  0  0  0  0  0999 V2000
    5.8497    1.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8492    3.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6375    1.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1813    1.2906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1806    3.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6366    3.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4248    1.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0038    2.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4243    3.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4038    2.4240    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
   10.1042    1.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1034    3.6366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2038    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6046    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6996    5.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
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  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
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 20 21  1  0  0  0  0
  9 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
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 25 26  2  0  0  0  0
 26 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,344)
1346

>  <Formula> (1,344)
C19H18N4O2S

>  <MolWeight> (1,344)
366.43682

>  <Cat> (1,344)
S3666

>  <Name> (1,344)
Ilaprazole

>  <Synonyms> (1,344)
IY-81149

>  <Target> (1,344)
ATPase,Proton Pump

>  <Form> (1,344)
free base

>  <CAS> (1,344)
172152-36-2

>  <URL> (1,344)
http://selleckchem.com/products/ilaprazole.html

$$$$
S3654 Tauroursodeoxycholic Acid.cdx
csChFnd80/04182514562D

 38 41  0  0  0  0  0  0  0  0999 V2000
    7.3740    3.5012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1539    2.7879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3740    4.9040    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7061    3.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9278    3.5012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1539    1.4205    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7061    5.3285    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1362    5.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6450    6.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4960    4.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7077    2.8115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9278    4.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9278    0.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7077    1.4029    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.7077    4.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5334    6.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2581    7.6862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2673    2.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4411    5.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7281    5.1399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3252    8.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7438    9.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8675   11.7711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8811   11.8655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7810    9.8848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
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  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
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  5 12  1  0  0  0  0
  5 37  1  6  0  0  0
  6 13  1  0  0  0  0
  6 14  1  1  0  0  0
  7 15  1  0  0  0  0
  7 10  1  1  0  0  0
  8 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  1  0  0  0
 13 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  6  0  0  0
 16 21  1  0  0  0  0
 16 38  1  1  0  0  0
 17 22  1  0  0  0  0
 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  6  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 31 34  2  0  0  0  0
M  END
>  <Mol_ID> (1,345)
1347

>  <Formula> (1,345)
C26H45NO6S

>  <MolWeight> (1,345)
499.7036

>  <Cat> (1,345)
S3654

>  <Name> (1,345)
Tauroursodeoxycholic Acid (TUDCA)

>  <Synonyms> (1,345)
N/A

>  <Target> (1,345)
Mitochondrial Metabolism

>  <Form> (1,345)
free base

>  <CAS> (1,345)
14605-22-2

>  <URL> (1,345)
http://selleckchem.com/products/tauroursodeoxycholic-acid.html

$$$$
S3941 Pinocembrin.cdx
csChFnd80/04182514562D

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  1  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,346)
1348

>  <Formula> (1,346)
C15H12O4

>  <MolWeight> (1,346)
256.25338

>  <Cat> (1,346)
S3941

>  <Name> (1,346)
Pinocembrin

>  <Synonyms> (1,346)
Dihydrochrysin, Galangin flavanone, 5,7-Dihydroxyflavanone

>  <Target> (1,346)
ADC Cytotoxin,Anti-infection

>  <Form> (1,346)
free base

>  <CAS> (1,346)
480-39-7

>  <URL> (1,346)
http://selleckchem.com/products/pinocembrin.html

$$$$
S3984 Nordihydroguaiaretic acid.cdx
csChFnd80/04182514562D

 22 23  0  0  0  0  0  0  0  0999 V2000
    8.5458    2.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3334    2.1429    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1209    2.8429    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9085    2.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1209    4.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3334    0.7429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6961    2.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3627    2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298    4.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5137    4.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6909    4.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0173    4.9027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7582    2.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9749    2.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2155    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9804    0.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7583    0.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3742    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4280    2.7977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  2  0  0  0  0
 10 13  1  0  0  0  0
  9 14  1  0  0  0  0
  4  7  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 18 21  1  0  0  0  0
 17 22  1  0  0  0  0
  1 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,347)
1349

>  <Formula> (1,347)
C18H22O4

>  <MolWeight> (1,347)
302.36488

>  <Cat> (1,347)
S3984

>  <Name> (1,347)
Nordihydroguaiaretic acid (NDGA)

>  <Synonyms> (1,347)
N/A

>  <Target> (1,347)
Apoptosis related,Autophagy,Epigenetic Reader Domain,Ferroptosis,HER2,IGF-1R,Lipoxygenase

>  <Form> (1,347)
free base

>  <CAS> (1,347)
500-38-9

>  <URL> (1,347)
http://selleckchem.com/products/nordihydroguaiaretic-acid.html

$$$$
S3959 (+)-Borneol.cdx
csChFnd80/04182514562D

 11 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    1.6574    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.7041    1.2941    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4060    2.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7020    2.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540    2.8686    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3545    4.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421    4.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7168    5.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6520    0.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2383    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,348)
1350

>  <Formula> (1,348)
C10H18O

>  <MolWeight> (1,348)
154.24932

>  <Cat> (1,348)
S3959

>  <Name> (1,348)
(+)-Borneol

>  <Synonyms> (1,348)
N/A

>  <Target> (1,348)
GABA Receptor

>  <Form> (1,348)
free base

>  <CAS> (1,348)
464-43-7

>  <URL> (1,348)
http://selleckchem.com/products/positive-rotation-borneol.html

$$$$
S3960 Higenamine hydrochloride.cdx
csChFnd80/04182514562D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9811    1.1620    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,349)
1351

>  <Formula> (1,349)
C16H18ClNO3

>  <MolWeight> (1,349)
307.77202

>  <Cat> (1,349)
S3960

>  <Name> (1,349)
Higenamine hydrochloride

>  <Synonyms> (1,349)
Norcoclaurine HCl, (+-)-Demethylcoclaurine hydrochloride

>  <Target> (1,349)
Adrenergic Receptor

>  <Form> (1,349)
hydrochloride

>  <CAS> (1,349)
11041-94-4

>  <URL> (1,349)
http://selleckchem.com/products/higenamine-hydrochloride.html

$$$$
S3839 1-Deoxynojirimycin.cdx
csChFnd80/04182514562D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.1100    3.6488    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4000    2.4422    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5066    3.6392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4100    4.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0900    1.2240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.4422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1999    2.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0135    4.8613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4899    1.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3900    0.0116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1899    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  7  9  1  0  0  0  0
  9 11  1  6  0  0  0
M  END
>  <Mol_ID> (1,350)
1352

>  <Formula> (1,350)
C6H13NO4

>  <MolWeight> (1,350)
163.17172

>  <Cat> (1,350)
S3839

>  <Name> (1,350)
1-Deoxynojirimycin

>  <Synonyms> (1,350)
duvoglustat, moranolin

>  <Target> (1,350)
Carbohydrate Metabolism

>  <Form> (1,350)
free base

>  <CAS> (1,350)
19130-96-2

>  <URL> (1,350)
http://selleckchem.com/products/1-deoxynojirimycin.html

$$$$
S3817 Harmine hydrochloride.cdx
csChFnd80/04182514562D

 17 18  0  0  0  0  0  0  0  0999 V2000
    6.2770    2.8128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8858    3.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9751    4.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1192    1.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8043    4.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6523    2.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0433    5.0390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3108    4.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5318    1.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6181    5.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    3.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1206    3.0422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8917    5.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    4.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2070    5.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7130    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 12  2  0  0  0  0
 10 14  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,351)
1353

>  <Formula> (1,351)
C13H13ClN2O

>  <MolWeight> (1,351)
248.70812

>  <Cat> (1,351)
S3817

>  <Name> (1,351)
Harmine hydrochloride

>  <Synonyms> (1,351)
Telepathine hydrochloride

>  <Target> (1,351)
5-HT Receptor,ADC Cytotoxin,DYRK,MAO

>  <Form> (1,351)
hydrochloride

>  <CAS> (1,351)
343-27-1

>  <URL> (1,351)
http://selleckchem.com/products/harmine-hydrochloride.html

$$$$
S3826 Hydroxytyrosol.cdx
csChFnd80/04182514562D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6525    3.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6398    2.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4426    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8649    4.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4172    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2251    3.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0812    3.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4172    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2735    4.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,352)
1354

>  <Formula> (1,352)
C8H10O3

>  <MolWeight> (1,352)
154.1632

>  <Cat> (1,352)
S3826

>  <Name> (1,352)
Hydroxytyrosol

>  <Synonyms> (1,352)
3-Hydroxytyrosol; 3,4-dihydroxyphenylethanol; Dihydroxyphenylethanol; 2-(3,4-Di-hydroxyphenyl)-ethanol

>  <Target> (1,352)
Others

>  <Form> (1,352)
free base

>  <CAS> (1,352)
10597-60-1

>  <URL> (1,352)
http://selleckchem.com/products/hydroxytyrosol.html

$$$$
S3834 Astaxanthin.cdx
csChFnd80/04182514562D

 44 45  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0160    1.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1161    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3156    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.4156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    4.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8860    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8860    5.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1948    6.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2949    4.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0985    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8860    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0985    4.8156    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   30.3109    2.7156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.3109    5.5156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  6  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 35 39  1  0  0  0  0
 36 40  1  0  0  0  0
 36 41  1  0  0  0  0
 37 42  1  0  0  0  0
 40 43  2  0  0  0  0
 40 42  1  0  0  0  0
 42 44  1  6  0  0  0
M  END
>  <Mol_ID> (1,353)
1355

>  <Formula> (1,353)
C40H52O4

>  <MolWeight> (1,353)
596.83848

>  <Cat> (1,353)
S3834

>  <Name> (1,353)
Astaxanthin

>  <Synonyms> (1,353)
¦Â-Carotene-4,4'-dione, Trans-Astaxanthin

>  <Target> (1,353)
PPAR

>  <Form> (1,353)
free base

>  <CAS> (1,353)
472-61-7

>  <URL> (1,353)
http://selleckchem.com/products/astaxanthin.html

$$$$
S3842 Isoquercitrin.cdx
csChFnd80/04182514562D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.9119    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
 10 13  2  0  0  0  0
  9 14  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 23 14  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 27 29  1  6  0  0  0
 29 30  1  0  0  0  0
 26 31  1  1  0  0  0
 25 32  1  6  0  0  0
 24 33  1  1  0  0  0
M  END
>  <Mol_ID> (1,354)
1356

>  <Formula> (1,354)
C21H20O12

>  <MolWeight> (1,354)
464.3763

>  <Cat> (1,354)
S3842

>  <Name> (1,354)
Isoquercitrin

>  <Synonyms> (1,354)
Hirsutrin, 3-Glucosylquercetin, Quercetin 3-o-glucopyranoside

>  <Target> (1,354)
Wnt/beta-catenin

>  <Form> (1,354)
free base

>  <CAS> (1,354)
482-35-9

>  <URL> (1,354)
http://selleckchem.com/products/isoquercitrin.html

$$$$
S3968 Histamine.cdx
csChFnd80/04182514562D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.2157    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    2.3834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,355)
1357

>  <Formula> (1,355)
C5H9N3

>  <MolWeight> (1,355)
111.14506

>  <Cat> (1,355)
S3968

>  <Name> (1,355)
Histamine

>  <Synonyms> (1,355)
N/A

>  <Target> (1,355)
Histamine Receptor

>  <Form> (1,355)
free base

>  <CAS> (1,355)
51-45-6

>  <URL> (1,355)
http://selleckchem.com/products/histamine.html

$$$$
S3775 Ligustrazine hydrochloride.cdx
csChFnd80/04182514562D

 11 10  0  0  0  0  0  0  0  0999 V2000
    3.6387    0.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387    2.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8516    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258    2.8209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8516    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    0.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    2.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2373    1.3237    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7  8  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,356)
1358

>  <Formula> (1,356)
C8H13ClN2

>  <MolWeight> (1,356)
172.65522

>  <Cat> (1,356)
S3775

>  <Name> (1,356)
Ligustrazine hydrochloride

>  <Synonyms> (1,356)
Tetramethylpyrazine HCl, Tetrapyrazine HCl

>  <Target> (1,356)
Immunology & Inflammation related

>  <Form> (1,356)
hydrochloride

>  <CAS> (1,356)
76494-51-4

>  <URL> (1,356)
http://selleckchem.com/products/ligustrazine-hydrochloride.html

$$$$
Lappaconitine.cdx
csChFnd80/04182514562D

 46 52  0  0  0  0  0  0  0  0999 V2000
    2.2213    8.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2213    6.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4338    6.0580    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6462    6.7580    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6462    8.1580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4338    8.8580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7408    5.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1057    6.1966    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7131    7.4580    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1057    8.7193    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7408    9.0309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4338   10.2531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8237    9.9212    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9026   10.9755    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6153   10.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4338    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0386    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4313    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1313    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5313    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2313    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5313    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2289    3.6331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6240    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3216    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0408   10.2433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2026   12.1879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3216    4.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2549   11.3378    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7046    8.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7030    6.4680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7046   10.5205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0669   11.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5057    8.7193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0085    5.4057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8584   12.5957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8684   13.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
  6 12  1  6  0  0  0
 12 13  1  0  0  0  0
  3 14  1  6  0  0  0
  5 15  1  6  0  0  0
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 18 11  1  0  0  0  0
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 15  8  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 24  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 11 34  1  1  0  0  0
 17 35  1  1  0  0  0
 32 36  2  0  0  0  0
  8 37  1  1  0  0  0
 17 38  1  0  0  0  0
  9 39  1  0  0  0  0
  9 40  1  1  0  0  0
 16 41  1  6  0  0  0
 41 42  1  0  0  0  0
 38 39  1  0  0  0  0
 10 43  1  1  0  0  0
  4 44  1  1  0  0  0
 38 45  1  1  0  0  0
 45 46  1  0  0  0  0
M  END
>  <Mol_ID> (1,357)
1359

>  <Formula> (1,357)
C32H44N2O8

>  <MolWeight> (1,357)
584.70036

>  <Cat> (1,357)
S2318

>  <Name> (1,357)
Lappaconitine

>  <Synonyms> (1,357)
N/A

>  <Target> (1,357)
Sodium Channel

>  <Form> (1,357)
free base

>  <CAS> (1,357)
32854-75-4

>  <URL> (1,357)
http://selleckchem.com/products/lappaconitine.html

$$$$
S3759 Norcantharidin.cdx
csChFnd80/04182514562D

 12 14  0  0  0  0  0  0  0  0999 V2000
    0.2182    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081    1.4028    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5609    1.7635    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5640    3.1635    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.2213    1.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    2.8028    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    3.5026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8915    1.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7168    2.4587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9444    3.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4040    4.9094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3197    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,358)
1360

>  <Formula> (1,358)
C8H8O4

>  <MolWeight> (1,358)
168.14672

>  <Cat> (1,358)
S3759

>  <Name> (1,358)
Norcantharidin

>  <Synonyms> (1,358)
Endothall anhydride

>  <Target> (1,358)
c-Met,EGFR

>  <Form> (1,358)
free base

>  <CAS> (1,358)
29745-04-8

>  <URL> (1,358)
http://selleckchem.com/products/norcantharidin.html

$$$$
S3758 Sinomenine hydrochloride.cdx
csChFnd80/04182514562D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6000    4.8497    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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  3  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 12 15  2  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
 13 18  1  0  0  0  0
  8 19  1  6  0  0  0
  7 20  1  6  0  0  0
 21  9  1  0  0  0  0
 21 22  1  0  0  0  0
 18 23  1  0  0  0  0
 16 24  1  0  0  0  0
 21 25  1  6  0  0  0
 25 20  1  6  0  0  0
M  CFW  27 BOND_GSTEREO 4
M  END
>  <Mol_ID> (1,359)
1361

>  <Formula> (1,359)
C19H24ClNO4

>  <MolWeight> (1,359)
365.85116

>  <Cat> (1,359)
S3758

>  <Name> (1,359)
Sinomenine hydrochloride

>  <Synonyms> (1,359)
Cucoline hydrochloride, Kukoline hydrochloride, Sabianine A hydrochloride

>  <Target> (1,359)
Autophagy,Immunology & Inflammation related

>  <Form> (1,359)
hydrochloride

>  <CAS> (1,359)
6080-33-7

>  <URL> (1,359)
http://selleckchem.com/products/sinomenine-hydrochloride.html

$$$$
S3777 Gentiopicroside.cdx
csChFnd80/04182514562D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  6  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  6  0  0  0
 18 21  1  0  0  0  0
 18 22  1  1  0  0  0
 19 23  1  1  0  0  0
 19 21  1  0  0  0  0
 21 24  1  6  0  0  0
 22 25  1  0  0  0  0
 15 26  1  6  0  0  0
M  END
>  <Mol_ID> (1,360)
1362

>  <Formula> (1,360)
C16H20O9

>  <MolWeight> (1,360)
356.3246

>  <Cat> (1,360)
S3777

>  <Name> (1,360)
Gentiopicroside

>  <Synonyms> (1,360)
Gentiopicrin

>  <Target> (1,360)
P450 (e.g. CYP17)

>  <Form> (1,360)
free base

>  <CAS> (1,360)
20831-76-9

>  <URL> (1,360)
http://selleckchem.com/products/gentiopicroside.html

$$$$
S3787 Picroside I.cdx
csChFnd80/04182514562D

 38 42  0  0  0  0  0  0  0  0999 V2000
   15.8873    5.8563    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.7069    6.9896    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5571    6.2863    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.2798    5.7146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5998    4.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8844    8.1151    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5571    7.6825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3438    5.5857    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.3143    9.4475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3495    8.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3438    4.1884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    5.5712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 20 23  1  6  0  0  0
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  5 27  1  0  0  0  0
 14 28  1  6  0  0  0
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 29 30  2  0  0  0  0
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 31 32  2  0  0  0  0
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 33 34  2  0  0  0  0
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 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,361)
1363

>  <Formula> (1,361)
C24H28O11

>  <MolWeight> (1,361)
492.47252

>  <Cat> (1,361)
S3787

>  <Name> (1,361)
Picroside I

>  <Synonyms> (1,361)
6'-Cinnamoylcatalpol

>  <Target> (1,361)
Anti-infection

>  <Form> (1,361)
free base

>  <CAS> (1,361)
27409-30-9

>  <URL> (1,361)
http://selleckchem.com/products/picroside-i.html

$$$$
S3780 Secoisolariciresinol diglucoside.cdx
csChFnd80/04182514562D

 48 51  0  0  0  0  0  0  0  0999 V2000
    7.2829    7.7171    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,362)
1364

>  <Formula> (1,362)
C32H46O16

>  <MolWeight> (1,362)
686.69804

>  <Cat> (1,362)
S3780

>  <Name> (1,362)
Secoisolariciresinol diglucoside

>  <Synonyms> (1,362)
N/A

>  <Target> (1,362)
Immunology & Inflammation related

>  <Form> (1,362)
free base

>  <CAS> (1,362)
148244-82-0

>  <URL> (1,362)
http://selleckchem.com/products/secoisolariciresinol-diglucoside.html

$$$$
S3846 Eupatilin.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (1,363)
1366

>  <Formula> (1,363)
C18H16O7

>  <MolWeight> (1,363)
344.31544

>  <Cat> (1,363)
S3846

>  <Name> (1,363)
Eupatilin

>  <Synonyms> (1,363)
NSC 122413

>  <Target> (1,363)
PPAR

>  <Form> (1,363)
free base

>  <CAS> (1,363)
22368-21-4

>  <URL> (1,363)
http://selleckchem.com/products/eupatilin.html

$$$$
S3945 L-Cycloserine.cdx
csChFnd80/04182514562D

  7  7  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,364)
1367

>  <Formula> (1,364)
C3H6N2O2

>  <MolWeight> (1,364)
102.09194

>  <Cat> (1,364)
S3945

>  <Name> (1,364)
L-Cycloserine

>  <Synonyms> (1,364)
Levcycloserine, Levcicloserina, Levcycloserinum, (-)-Cycloserine, (S)-Cycloserine

>  <Target> (1,364)
Transferase

>  <Form> (1,364)
free base

>  <CAS> (1,364)
339-72-0

>  <URL> (1,364)
http://selleckchem.com/products/l-cycloserine.html

$$$$
S3811 Ginsenoside Re.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (1,365)
1368

>  <Formula> (1,365)
C48H82O18

>  <MolWeight> (1,365)
947.15388

>  <Cat> (1,365)
S3811

>  <Name> (1,365)
Ginsenoside Re

>  <Synonyms> (1,365)
Panaxoside Re, Sanchinoside Re, Chikusetsusaponin Ivc

>  <Target> (1,365)
Beta Amyloid,JNK,NF-¦ÊB

>  <Form> (1,365)
free base

>  <CAS> (1,365)
52286-59-6

>  <URL> (1,365)
http://selleckchem.com/products/ginsenoside-re.html

$$$$
S3889 Arteether.cdx
csChFnd80/04182514562D

 25 28  0  0  0  0  0  0  0  0999 V2000
    4.1853    6.2825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9815    5.6102    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3939    5.6102    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1853    7.7029    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5128    7.4911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9815    4.1899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6694    6.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3939    4.1899    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6024    6.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3939    8.3752    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0896    8.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2902    7.8110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1853    3.4751    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2415    7.4536    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6024    3.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6024    7.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3939    9.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7400    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1853    2.0972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3939    1.3825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3939    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  6  1  0  0  0  0
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  2 23  1  1  0  0  0
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  3  9  1  0  0  0  0
  3 24  1  6  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 25  1  6  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  1  0  0  0
  8 13  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  6  0  0  0
 10 16  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
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 14 20  1  6  0  0  0
 14 18  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,366)
1369

>  <Formula> (1,366)
C17H28O5

>  <MolWeight> (1,366)
312.40122

>  <Cat> (1,366)
S3889

>  <Name> (1,366)
Arteether

>  <Synonyms> (1,366)
N/A

>  <Target> (1,366)
Parasite

>  <Form> (1,366)
free base

>  <CAS> (1,366)
75887-54-6

>  <URL> (1,366)
http://selleckchem.com/products/arteether.html

$$$$
S3804 Alpha-Mangostin.cdx
csChFnd80/04182514562D

 30 32  0  0  0  0  0  0  0  0999 V2000
    4.8632    2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8632    0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    2.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0815    2.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0815    0.0265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    0.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4319    2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    4.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2945    2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0815    4.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2945    0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4319    0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4863    2.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4863    0.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9441    2.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1563    2.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3493    2.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5662    2.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3412    4.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
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  7 12  2  0  0  0  0
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 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
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 15 20  1  0  0  0  0
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 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
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M  END
>  <Mol_ID> (1,367)
1370

>  <Formula> (1,367)
C24H26O6

>  <MolWeight> (1,367)
410.45964

>  <Cat> (1,367)
S3804

>  <Name> (1,367)
Alpha-Mangostin

>  <Synonyms> (1,367)
N/A

>  <Target> (1,367)
Dehydrogenase,STING

>  <Form> (1,367)
free base

>  <CAS> (1,367)
6147-11-1

>  <URL> (1,367)
http://selleckchem.com/products/alpha-mangostin.html

$$$$
S3791 Succinic acid.cdx
csChFnd80/04182514562D

  8  7  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  2  2  0  0  0  0
  1  4  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
M  END
>  <Mol_ID> (1,368)
1371

>  <Formula> (1,368)
C4H6O4

>  <MolWeight> (1,368)
118.08804

>  <Cat> (1,368)
S3791

>  <Name> (1,368)
Succinic acid

>  <Synonyms> (1,368)
1,4-Butandioic Acid, 1,2-Ethanedicarboxylic acid, Amber acid, Asuccin, Butanedioic acid

>  <Target> (1,368)
Others

>  <Form> (1,368)
free base

>  <CAS> (1,368)
110-15-6

>  <URL> (1,368)
http://selleckchem.com/products/succinic-acid.html

$$$$
S3796 Rebaudioside A.cdx
csChFnd80/04182514562D

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   11.0873    4.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,369)
1372

>  <Formula> (1,369)
C44H70O23

>  <MolWeight> (1,369)
967.0128

>  <Cat> (1,369)
S3796

>  <Name> (1,369)
Rebaudioside A

>  <Synonyms> (1,369)
Reb A, Glycoside A3, Stevioside A3

>  <Target> (1,369)
Carbohydrate Metabolism

>  <Form> (1,369)
free base

>  <CAS> (1,369)
58543-16-1

>  <URL> (1,369)
http://selleckchem.com/products/rebaudioside-a.html

$$$$
S3797 Helicide.cdx
csChFnd80/04182514562D

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    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 15 18  1  0  0  0  0
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 19 20  2  0  0  0  0
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M  END
>  <Mol_ID> (1,370)
1373

>  <Formula> (1,370)
C13H16O7

>  <MolWeight> (1,370)
284.26194

>  <Cat> (1,370)
S3797

>  <Name> (1,370)
Helicide

>  <Synonyms> (1,370)
4-formylphenyl-O-¦Â-d-allopyranoside

>  <Target> (1,370)
Others

>  <Form> (1,370)
free base

>  <CAS> (1,370)
80154-34-3

>  <URL> (1,370)
http://selleckchem.com/products/helicide.html

$$$$
S3931 Ginsenoside Rd.cdx
csChFnd80/04182514562D

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   13.4161    8.4662    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5923    7.7521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   14.5923    6.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5923   10.6190    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8733    9.8628    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.2069    8.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4271    3.5013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,371)
1374

>  <Formula> (1,371)
C48H82O18

>  <MolWeight> (1,371)
947.15388

>  <Cat> (1,371)
S3931

>  <Name> (1,371)
Ginsenoside Rd

>  <Synonyms> (1,371)
Panaxoside Rd, Sanchinoside Rd

>  <Target> (1,371)
Calcium Channel,COX,NF-¦ÊB,NOS,P450 (e.g. CYP17)

>  <Form> (1,371)
free base

>  <CAS> (1,371)
52705-93-8

>  <URL> (1,371)
http://selleckchem.com/products/ginsenoside-rd.html

$$$$
S3765 Picroside II.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (1,372)
1375

>  <Formula> (1,372)
C23H28O13

>  <MolWeight> (1,372)
512.46062

>  <Cat> (1,372)
S3765

>  <Name> (1,372)
Picroside II

>  <Synonyms> (1,372)
6-Vanilloylcatalpol, Vanilloyl catalpol

>  <Target> (1,372)
Immunology & Inflammation related

>  <Form> (1,372)
free base

>  <CAS> (1,372)
39012-20-9

>  <URL> (1,372)
http://selleckchem.com/products/picroside-ii.html

$$$$
S3925 (-)-Epicatechin gallate.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (1,373)
1376

>  <Formula> (1,373)
C22H18O10

>  <MolWeight> (1,373)
442.37232

>  <Cat> (1,373)
S3925

>  <Name> (1,373)
(-)-Epicatechin gallate

>  <Synonyms> (1,373)
(?)-ECG, (?)-Epicatechin 3-gallate, (?)-Epicatechin-3-O-gallate

>  <Target> (1,373)
COX

>  <Form> (1,373)
free base

>  <CAS> (1,373)
1257-08-5

>  <URL> (1,373)
http://selleckchem.com/products/epicatechin-gallate.html

$$$$
S4797 Nicergoline.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (1,374)
1377

>  <Formula> (1,374)
C24H26BrN3O3

>  <MolWeight> (1,374)
484.38554

>  <Cat> (1,374)
S4797

>  <Name> (1,374)
Nicergoline

>  <Synonyms> (1,374)
N/A

>  <Target> (1,374)
Adrenergic Receptor

>  <Form> (1,374)
free base

>  <CAS> (1,374)
27848-84-6

>  <URL> (1,374)
http://selleckchem.com/products/nicergoline.html

$$$$
PD168393.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (1,375)
1378

>  <Formula> (1,375)
C17H13BrN4O

>  <MolWeight> (1,375)
369.21532

>  <Cat> (1,375)
S7039

>  <Name> (1,375)
PD168393

>  <Synonyms> (1,375)
N/A

>  <Target> (1,375)
EGFR

>  <Form> (1,375)
free base

>  <CAS> (1,375)
194423-15-9

>  <URL> (1,375)
http://selleckchem.com/products/pd168393.html

$$$$
Batimastat (BB-94).cdx
csChFnd80/04182514562D

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>  <Target> (1,376)
MMP

>  <Form> (1,376)
free base

>  <CAS> (1,376)
130370-60-4

>  <URL> (1,376)
http://selleckchem.com/products/bb-94.html

$$$$
GM6001 (galardin, ilomastat).cdx
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>  <Synonyms> (1,377)
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>  <Target> (1,377)
MMP

>  <Form> (1,377)
free base

>  <CAS> (1,377)
142880-36-2

>  <URL> (1,377)
http://selleckchem.com/products/gm6001.html

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XL888.cdx
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>  <Mol_ID> (1,378)
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>  <Formula> (1,378)
C29H37N5O3

>  <MolWeight> (1,378)
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>  <Cat> (1,378)
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>  <Name> (1,378)
XL888

>  <Synonyms> (1,378)
N/A

>  <Target> (1,378)
HSP (HSP90)

>  <Form> (1,378)
free base

>  <CAS> (1,378)
1149705-71-4

>  <URL> (1,378)
http://selleckchem.com/products/xl888.html

$$$$
LDK378.cdx
csChFnd80/04182514562D

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>  <Formula> (1,379)
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>  <MolWeight> (1,379)
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>  <Cat> (1,379)
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>  <Name> (1,379)
Ceritinib (LDK378)

>  <Synonyms> (1,379)
N/A

>  <Target> (1,379)
ALK,FLT3,IGF-1R,Serine/threonin kinase

>  <Form> (1,379)
free base

>  <CAS> (1,379)
1032900-25-6

>  <URL> (1,379)
http://selleckchem.com/products/ldk378.html

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LY2835219.cdx
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CDK

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1231930-82-7

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CDK

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free base

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220036-08-8

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http://selleckchem.com/products/nu6027.html

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GZD824.cdx
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C31H35F3N6O7S2

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Olverembatinib dimesylate (HQP1351)

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GZD824 Dimesylate

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Bcr-Abl

>  <Form> (1,382)
Mesylate

>  <CAS> (1,382)
1421783-64-3

>  <URL> (1,382)
http://selleckchem.com/products/gzd824.html

$$$$
P005091(P5091) .cdx
csChFnd80/04182514562D

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C12H7Cl2NO3S2

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N/A

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DUB

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free base

>  <CAS> (1,383)
882257-11-6

>  <URL> (1,383)
http://selleckchem.com/products/p5091-p005091.html

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S3872 Guaiacol.cdx
csChFnd80/04182514562D

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1387

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C7H8O2

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S3872

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o-methoxyphenol, 2-hydroxyanisole, O-methylcatechol

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COX,NF-¦ÊB

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free base

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90-05-1

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

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csChFnd80/04182514562D

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    4.8377    6.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626    6.2948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4960    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    3.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6283    5.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7054    2.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5020    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9088    4.2103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4129    6.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094    4.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9208    1.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2034    5.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4069    7.6740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 14  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,385)
1388

>  <Formula> (1,385)
C15H14O7

>  <MolWeight> (1,385)
306.26746

>  <Cat> (1,385)
S3922

>  <Name> (1,385)
(-)-epigallocatechin

>  <Synonyms> (1,385)
N/A

>  <Target> (1,385)
Beta Amyloid

>  <Form> (1,385)
free base

>  <CAS> (1,385)
970-74-1

>  <URL> (1,385)
http://selleckchem.com/products/neg-rotation-epigallocatechin.html

$$$$
S3866 Galanthamine.cdx
csChFnd80/04182514562D

 22 25  0  0  0  0  0  0  0  0999 V2000
    3.9209    2.7509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6020    2.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8272    1.3780    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1920    1.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3779    3.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0925    0.6475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3891    1.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7594    3.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6392    1.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7380    3.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0228    5.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3545    2.0604    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7722    5.7820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4295    2.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3429    0.3721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6598    7.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6984    0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6017    5.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1961    3.7675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5583    4.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 18  1  6  0  0  0
  4  9  2  0  0  0  0
  4  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 12  1  0  0  0  0
 21  8  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 14  2  0  0  0  0
 11 13  1  0  0  0  0
 12 19  1  1  0  0  0
 13 16  1  0  0  0  0
 13 20  1  0  0  0  0
 15 17  1  0  0  0  0
 21  1  1  0  0  0  0
  1 22  1  6  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,386)
1389

>  <Formula> (1,386)
C17H21NO3

>  <MolWeight> (1,386)
287.35354

>  <Cat> (1,386)
S3866

>  <Name> (1,386)
Galanthamine

>  <Synonyms> (1,386)
Galantamine, Nivalin, Razadyne, Razadyne ER, Reminyl, Lycoremine

>  <Target> (1,386)
AChR

>  <Form> (1,386)
free base

>  <CAS> (1,386)
357-70-0

>  <URL> (1,386)
http://selleckchem.com/products/galanthamine.html

$$$$
S3868 Harmine.cdx
csChFnd80/04182514562D

 16 18  0  0  0  0  0  0  0  0999 V2000
    6.3186    2.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9463    2.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0313    1.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0112    3.6133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8022    0.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8238    2.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0983    0.1451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4312    1.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4198    3.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5527    0.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5494    2.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1355    2.4085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1300    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4087    0.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1357    0.3724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 12  2  0  0  0  0
 10 14  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,387)
1390

>  <Formula> (1,387)
C13H12N2O

>  <MolWeight> (1,387)
212.24718

>  <Cat> (1,387)
S3868

>  <Name> (1,387)
Harmine

>  <Synonyms> (1,387)
Telepathine

>  <Target> (1,387)
MAO,PPAR

>  <Form> (1,387)
free base

>  <CAS> (1,387)
442-51-3

>  <URL> (1,387)
http://selleckchem.com/products/harmine.html

$$$$
S3870 D-Pinitol.cdx
csChFnd80/04182514562D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4229    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.7977    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6390    2.8002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4229    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    4.1982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    2.0977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6432    4.1974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8514    2.1002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2105    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    4.8988    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0019    4.8982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8556    4.8974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    6.2988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  1  0  0  0
  7 12  1  6  0  0  0
  7 10  1  0  0  0  0
 10 13  1  1  0  0  0
M  END
>  <Mol_ID> (1,388)
1391

>  <Formula> (1,388)
C7H14O6

>  <MolWeight> (1,388)
194.18246

>  <Cat> (1,388)
S3870

>  <Name> (1,388)
D-Pinitol

>  <Synonyms> (1,388)
Methylinositol, Pinitol, 3-O-Methyl-D-chiro-inositol, D-(+)-Pinitol, Inzitol

>  <Target> (1,388)
Influenza Virus

>  <Form> (1,388)
free base

>  <CAS> (1,388)
10284-63-6

>  <URL> (1,388)
http://selleckchem.com/products/d-pinitol.html

$$$$
S3849 D-Galactose.cdx
csChFnd80/04182514562D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.1000    3.6373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  9 12  1  6  0  0  0
M  END
>  <Mol_ID> (1,389)
1392

>  <Formula> (1,389)
C6H12O6

>  <MolWeight> (1,389)
180.15588

>  <Cat> (1,389)
S3849

>  <Name> (1,389)
D-Galactose

>  <Synonyms> (1,389)
D-Galactopyranose, D-(+)-Galactose

>  <Target> (1,389)
Others

>  <Form> (1,389)
free base

>  <CAS> (1,389)
59-23-4

>  <URL> (1,389)
http://selleckchem.com/products/d-galactose.html

$$$$
S3850 Glucosamine sulfate.cdx
csChFnd80/04182514562D

 17 15  0  0  0  0  0  0  0  0999 V2000
    3.9139    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3139    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5139    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9139    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9139    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.8413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    6.1413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    6.1413    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    8.2413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.8413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.7413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.7413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.2413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.1413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  6  0  0  0
  7 10  1  0  0  0  0
  7 11  1  6  0  0  0
  8 12  1  0  0  0  0
  8 13  1  6  0  0  0
 10 14  1  0  0  0  0
 10 15  1  1  0  0  0
 12 16  2  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,390)
1393

>  <Formula> (1,390)
C6H15NO9S

>  <MolWeight> (1,390)
277.2496

>  <Cat> (1,390)
S3850

>  <Name> (1,390)
Glucosamine sulfate

>  <Synonyms> (1,390)
D-Glucosaminesulfate, D-Glucosamine sulphate

>  <Target> (1,390)
Others

>  <Form> (1,390)
sulfate

>  <CAS> (1,390)
29031-19-4

>  <URL> (1,390)
http://selleckchem.com/products/glucosamine-sulfate.html

$$$$
S3851 Camphor.cdx
csChFnd80/04182514562D

 11 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    1.6529    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.7041    1.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4060    2.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7020    2.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540    2.8641    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3545    4.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421    4.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7168    5.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3621    0.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2364    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  2  0  0  0  0
M  END
>  <Mol_ID> (1,391)
1394

>  <Formula> (1,391)
C10H16O

>  <MolWeight> (1,391)
152.23344

>  <Cat> (1,391)
S3851

>  <Name> (1,391)
Camphor

>  <Synonyms> (1,391)
2-Bornanone, Bornan-2-one, 2-Camphanone, Formosa

>  <Target> (1,391)
TRP Channel

>  <Form> (1,391)
free base

>  <CAS> (1,391)
76-22-2

>  <URL> (1,391)
http://selleckchem.com/products/camphor.html

$$$$
S3856 Allantoin.cdx
csChFnd80/04182514562D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6434    0.7015    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9245    0.1443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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S3856

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Allantoin

>  <Synonyms> (1,392)
Glyoxyldiureide, 5-Ureidohydantoin

>  <Target> (1,392)
Others

>  <Form> (1,392)
free base

>  <CAS> (1,392)
97-59-6

>  <URL> (1,392)
http://selleckchem.com/products/allantoin.html

$$$$
S3897 (-)-Arctigenin.cdx
csChFnd80/04182514562D

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1396

>  <Formula> (1,393)
C21H24O6

>  <MolWeight> (1,393)
372.41166

>  <Cat> (1,393)
S3897

>  <Name> (1,393)
(-)-Arctigenin

>  <Synonyms> (1,393)
N/A

>  <Target> (1,393)
Influenza Virus

>  <Form> (1,393)
free base

>  <CAS> (1,393)
7770-78-7

>  <URL> (1,393)
http://selleckchem.com/products/neg-rotation-arctigenin.html

$$$$
S3905 Iso-Steviol.cdx
csChFnd80/04182514562D

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1397

>  <Formula> (1,394)
C20H30O3

>  <MolWeight> (1,394)
318.4504

>  <Cat> (1,394)
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>  <Name> (1,394)
Iso-Steviol

>  <Synonyms> (1,394)
N/A

>  <Target> (1,394)
Others

>  <Form> (1,394)
free base

>  <CAS> (1,394)
27975-19-5

>  <URL> (1,394)
http://selleckchem.com/products/iso-steviol.html

$$$$
S3876 Indigo.cdx
csChFnd80/04182514562D

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1398

>  <Formula> (1,395)
C16H10N2O2

>  <MolWeight> (1,395)
262.2628

>  <Cat> (1,395)
S3876

>  <Name> (1,395)
Indigo

>  <Synonyms> (1,395)
Indigotin

>  <Target> (1,395)
Dyes

>  <Form> (1,395)
free base

>  <CAS> (1,395)
482-89-3

>  <URL> (1,395)
http://selleckchem.com/products/indigo.html

$$$$
S4761 Thymoquinone.cdx
csChFnd80/04182514562D

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free base

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490-91-5

>  <URL> (1,396)
http://selleckchem.com/products/thymoquinone.html

$$$$
S4769 L-5-Hydroxytryptophan.cdx
csChFnd80/04182514562D

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>  <Formula> (1,397)
C11H12N2O3

>  <MolWeight> (1,397)
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>  <Cat> (1,397)
S4769

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L-5-Hydroxytryptophan

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L-oxitriptan

>  <Target> (1,397)
Others

>  <Form> (1,397)
free base

>  <CAS> (1,397)
4350-09-8

>  <URL> (1,397)
http://selleckchem.com/products/l-5-hydroxytryptophan.html

$$$$
S4777 Plumbagin.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (1,398)
1401

>  <Formula> (1,398)
C11H8O3

>  <MolWeight> (1,398)
188.17942

>  <Cat> (1,398)
S4777

>  <Name> (1,398)
Plumbagin

>  <Synonyms> (1,398)
Plumbagine, Plumbaein, Plumbagone

>  <Target> (1,398)
Apoptosis related

>  <Form> (1,398)
free base

>  <CAS> (1,398)
481-42-5

>  <URL> (1,398)
http://selleckchem.com/products/plumbagin.html

$$$$
S4803 Thymidine.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (1,399)
1402

>  <Formula> (1,399)
C10H14N2O5

>  <MolWeight> (1,399)
242.22856

>  <Cat> (1,399)
S4803

>  <Name> (1,399)
Thymidine (NSC 21548)

>  <Synonyms> (1,399)
Deoxythymidine, 2'-Deoxythymidine, 5-Methyldeoxyuridine, DThyd

>  <Target> (1,399)
DNA/RNA Synthesis

>  <Form> (1,399)
free base

>  <CAS> (1,399)
50-89-5

>  <URL> (1,399)
http://selleckchem.com/products/thymidine.html

$$$$
S3951 Tannic acid.cdx
csChFnd80/04182514562D

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116121  1  0  0  0  0
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M  END
>  <Mol_ID> (1,400)
1403

>  <Formula> (1,400)
C76H52O46

>  <MolWeight> (1,400)
1701.19848

>  <Cat> (1,400)
S3951

>  <Name> (1,400)
Tannic acid

>  <Synonyms> (1,400)
Gallotannic acid

>  <Target> (1,400)
CXCR

>  <Form> (1,400)
free base

>  <CAS> (1,400)
1401-55-4

>  <URL> (1,400)
http://selleckchem.com/products/tannic-acid.html

$$$$
S3967 Flavone.cdx
csChFnd80/04182514562D

 17 19  0  0  0  0  0  0  0  0999 V2000
    2.4322    4.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6483    4.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2235    4.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6336    2.1191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2087    2.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8570    4.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6557    6.3190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0074    4.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0584    2.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0510    0.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2598    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4832    2.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4759    0.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
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 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,401)
1404

>  <Formula> (1,401)
C15H10O2

>  <MolWeight> (1,401)
222.2387

>  <Cat> (1,401)
S3967

>  <Name> (1,401)
Flavone

>  <Synonyms> (1,401)
2-Phenylchromone, 2-Phenyl-4-chromone, 2-Phenyl-4-benzopyron

>  <Target> (1,401)
Apoptosis related

>  <Form> (1,401)
free base

>  <CAS> (1,401)
525-82-6

>  <URL> (1,401)
http://selleckchem.com/products/flavone.html

$$$$
S3977 (-)-Borneol.cdx
csChFnd80/04182514562D

 12 13  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7041    1.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4060    2.2429    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7020    2.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540    2.6063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3545    3.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421    4.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7168    5.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7540    3.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3960    3.2329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  6 10  1  6  0  0  0
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  2 12  1  1  0  0  0
M  END
>  <Mol_ID> (1,402)
1405

>  <Formula> (1,402)
C10H18O

>  <MolWeight> (1,402)
154.24932

>  <Cat> (1,402)
S3977

>  <Name> (1,402)
(-)-Borneol

>  <Synonyms> (1,402)
L-Borneol

>  <Target> (1,402)
GABA Receptor

>  <Form> (1,402)
free base

>  <CAS> (1,402)
464-45-9

>  <URL> (1,402)
http://selleckchem.com/products/l-borneol.html

$$$$
S3980 Pyridoxine.cdx
csChFnd80/04182514562D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6436    2.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8192    2.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6436    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4158    0.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8380    0.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0317    2.7911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502    4.8821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6074    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0505    0.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 10  2  0  0  0  0
M  END
>  <Mol_ID> (1,403)
1406

>  <Formula> (1,403)
C8H11NO3

>  <MolWeight> (1,403)
169.17784

>  <Cat> (1,403)
S3980

>  <Name> (1,403)
Pyridoxine

>  <Synonyms> (1,403)
Pyridoxol, Vitamin B6, Gravidox

>  <Target> (1,403)
Vitamin

>  <Form> (1,403)
free base

>  <CAS> (1,403)
65-23-6

>  <URL> (1,403)
http://selleckchem.com/products/pyridoxine.html

$$$$
CEFTIN (cefuroxime axetil).cdx
csChFnd80/04182514562D

 37 39  0  0  0  0  0  0  0  0999 V2000
    7.3817    3.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3817    2.3481    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7817    2.3481    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.9941    1.6481    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.2066    2.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2066    3.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9941    4.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8271    8.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9817    2.3481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7693    1.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5610    2.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7693    0.2529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5610    3.7408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7735    4.4408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7735    5.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2298    1.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3817    0.9481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7817    0.9481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8313    5.8408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0395    3.7481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9942    8.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    2.2440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  1  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  4  1  0  0  0  0
  1  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
  2 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 28  1  0  0  0  0
  2 29  1  1  0  0  0
  3 30  1  1  0  0  0
 12 31  2  0  0  0  0
 12 32  1  0  0  0  0
 16 33  1  0  0  0  0
 28 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 28  2  0  0  0  0
M  END
>  <Mol_ID> (1,404)
1407

>  <Formula> (1,404)
C20H22N4O10S

>  <MolWeight> (1,404)
510.47448

>  <Cat> (1,404)
S4813

>  <Name> (1,404)
Cefuroxime axetil

>  <Synonyms> (1,404)
N/A

>  <Target> (1,404)
Antibiotics,Bacterial

>  <Form> (1,404)
free base

>  <CAS> (1,404)
64544-07-6

>  <URL> (1,404)
http://selleckchem.com/products/cefuroxime-axetil.html

$$$$
S4844 Cefcapene Pivoxil Hydrochloride.cdx
csChFnd80/04182514562D

 41 41  0  0  0  0  0  0  0  0999 V2000
    9.8469    3.9919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8469    5.3985    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0326    3.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3224    3.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3224    5.3985    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0326    6.1425    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.2626    3.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0326    1.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3871    3.1376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2176    6.2751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2626    5.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5073    3.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2405    1.2447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8469    1.2227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8625    5.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6633    4.0286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.7224    1.2447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.3826    1.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8837    6.6799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6352    0.5377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7052    1.6925    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9803    9.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 38  1  6  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  2  0  0  0  0
 20 24  1  0  0  0  0
 20 25  2  0  0  0  0
 21 26  1  0  0  0  0
 22 27  2  0  0  0  0
 22 28  1  0  0  0  0
 23 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  2  0  0  0  0
 27 32  1  0  0  0  0
 28 33  2  0  0  0  0
 30 34  1  0  0  0  0
 30 35  1  0  0  0  0
 30 36  1  0  0  0  0
 32 33  1  0  0  0  0
 33 37  1  0  0  0  0
 29 41  1  0  0  0  0
M  END
>  <Mol_ID> (1,405)
1408

>  <Formula> (1,405)
C23H32ClN5O9S2

>  <MolWeight> (1,405)
622.11128

>  <Cat> (1,405)
S4844

>  <Name> (1,405)
Cefcapene Pivoxil Hydrochloride

>  <Synonyms> (1,405)
N/A

>  <Target> (1,405)
Bacterial

>  <Form> (1,405)
hydrochloride, hydrate

>  <CAS> (1,405)
147816-24-8

>  <URL> (1,405)
http://selleckchem.com/products/cefcapene-pivoxil-hydrochloride.html

$$$$
S5005 Cefotiam hydrochloride.cdx
csChFnd80/04182514562D

 37 38  0  0  0  0  0  0  0  0999 V2000
   17.5936    5.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9836    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9575    3.7332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9836    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9836    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.1960    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5836    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5836    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.1960    4.9000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.4084    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1960    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5936    1.8101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4084    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6209    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4084    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2413    4.8276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8333    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.8790    3.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2514    5.8176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.0457    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5267    3.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3247    2.6694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.1921    0.7077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4387    3.9940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0249    1.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2615    1.6290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.6158    4.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5615    0.4166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2645    3.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6269    1.8792    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   28.9472    4.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1663    5.8542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.0783    6.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4733    6.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9836    5.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   27.8056    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   27.8056    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  2  0  0  0  0
 25 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
  7  8  1  0  0  0  0
 10 13  1  0  0  0  0
 26 28  2  0  0  0  0
 29 30  1  0  0  0  0
  8  1  1  1  0  0  0
 16  1  1  0  0  0  0
 11  2  1  0  0  0  0
 29  3  1  0  0  0  0
  5 35  1  6  0  0  0
M  END
>  <Mol_ID> (1,406)
1409

>  <Formula> (1,406)
C18H25Cl2N9O4S3

>  <MolWeight> (1,406)
598.55

>  <Cat> (1,406)
S5005

>  <Name> (1,406)
Cefotiam hydrochloride

>  <Synonyms> (1,406)
Cefotiam dihydrochloride, Halospor, Pansporin, Pansporine

>  <Target> (1,406)
Anti-infection

>  <Form> (1,406)
dihydrochloride

>  <CAS> (1,406)
66309-69-1

>  <URL> (1,406)
http://selleckchem.com/products/cefotiam-hydrochloride.html

$$$$
S5009 Brivudine.cdx
csChFnd80/04182514562D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.9299    3.2877    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9299    4.6916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7895    2.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0512    2.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7166    5.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1303    5.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2166    1.1409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6067    1.1409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7166    6.8026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5062    4.6934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1303    6.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3969    0.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4315    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9463    7.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3736    7.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9463    8.8999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6156    6.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8180    7.4726    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  1  0  0  0
  7  8  1  0  0  0  0
  8 13  1  6  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,407)
1410

>  <Formula> (1,407)
C11H13BrN2O5

>  <MolWeight> (1,407)
333.13532

>  <Cat> (1,407)
S5009

>  <Name> (1,407)
Brivudine

>  <Synonyms> (1,407)
BVDU

>  <Target> (1,407)
CMV

>  <Form> (1,407)
free base

>  <CAS> (1,407)
69304-47-8

>  <URL> (1,407)
http://selleckchem.com/products/brivudine.html

$$$$
S3992 D-(+)-Trehalose dihydrate.cdx
csChFnd80/04182514562D

 25 24  0  0  0  0  0  0  0  0999 V2000
    8.1650    4.8521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8836    4.1801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3837    4.1801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1650    6.2929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6648    3.5308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5740    4.8976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3837    6.9820    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9520    7.0219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4462    4.1972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6648    2.1243    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5740    6.2474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8153    4.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3837    8.3717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2388    3.5308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4462    1.3897    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8836    1.3897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8153    6.9820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8746    5.0856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2388    2.1243    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0145    4.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4462    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0145    1.3897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4000   12.0494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.0494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  5  2  1  6  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  1  0  0  0
  7 13  1  1  0  0  0
  7 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  6  0  0  0
 11 17  1  6  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  1  0  0  0
 15 21  1  1  0  0  0
 15 19  1  0  0  0  0
 19 22  1  6  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,408)
1411

>  <Formula> (1,408)
C12H26O13

>  <MolWeight> (1,408)
378.32704

>  <Cat> (1,408)
S3992

>  <Name> (1,408)
D-(+)-Trehalose dihydrate

>  <Synonyms> (1,408)
N/A

>  <Target> (1,408)
Others

>  <Form> (1,408)
dihydrate

>  <CAS> (1,408)
6138-23-4

>  <URL> (1,408)
http://selleckchem.com/products/d-trehalose-dihyd.html

$$$$
S3996 Thioctic acid.cdx
csChFnd80/04182514562D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.2085    1.6794    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.9567    2.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0418    0.2839    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4206    2.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6633    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6374    1.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8472    2.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0605    1.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2721    2.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4839    1.6745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2721    3.7742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,409)
1412

>  <Formula> (1,409)
C8H14O2S2

>  <MolWeight> (1,409)
206.32556

>  <Cat> (1,409)
S3996

>  <Name> (1,409)
Thioctic acid

>  <Synonyms> (1,409)
DL-¦Á-Lipoic Acid

>  <Target> (1,409)
Others

>  <Form> (1,409)
free base

>  <CAS> (1,409)
1077-28-7

>  <URL> (1,409)
http://selleckchem.com/products/thioctic-acid.html

$$$$
S3998 Lipoic acid.cdx
csChFnd80/04182514562D

 12 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.5710    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    1.5306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.0999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0694    3.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2777    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0653    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8530    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4281    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2777    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4902    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  3 10  1  1  0  0  0
M  END
>  <Mol_ID> (1,410)
1413

>  <Formula> (1,410)
C8H14O2S2

>  <MolWeight> (1,410)
206.32556

>  <Cat> (1,410)
S3998

>  <Name> (1,410)
(+)-¦Á-Lipoic acid

>  <Synonyms> (1,410)
(R)-(+)-¦Á-Lipoic acid, ¦Á-Lipoic acid, Alpha-Lipoic acid

>  <Target> (1,410)
LTR,NF-¦ÊB

>  <Form> (1,410)
free base

>  <CAS> (1,410)
1200-22-2

>  <URL> (1,410)
http://selleckchem.com/products/alpha-lipoic-acid.html

$$$$
S4812 Ceftizoxime.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (1,411)
1414

>  <Formula> (1,411)
C13H13N5O5S2

>  <MolWeight> (1,411)
383.40282

>  <Cat> (1,411)
S4812

>  <Name> (1,411)
Ceftizoxime

>  <Synonyms> (1,411)
N/A

>  <Target> (1,411)
Antibiotics

>  <Form> (1,411)
free base

>  <CAS> (1,411)
68401-81-0

>  <URL> (1,411)
http://selleckchem.com/products/ceftizoxime.html

$$$$
S4817 Atenolol.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (1,412)
1415

>  <Formula> (1,412)
C14H22N2O3

>  <MolWeight> (1,412)
266.33608

>  <Cat> (1,412)
S4817

>  <Name> (1,412)
Atenolol

>  <Synonyms> (1,412)
Tenormin, Normiten, Blokium

>  <Target> (1,412)
Adrenergic Receptor

>  <Form> (1,412)
free base

>  <CAS> (1,412)
29122-68-7

>  <URL> (1,412)
http://selleckchem.com/products/atenolol.html

$$$$
S4838 Acotiamide hydrochloride.cdx
csChFnd80/04182514562D

 35 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,413)
1416

>  <Formula> (1,413)
C21H37ClN4O8S

>  <MolWeight> (1,413)
541.05848

>  <Cat> (1,413)
S4838

>  <Name> (1,413)
Acotiamide hydrochloride

>  <Synonyms> (1,413)
YM-443 HCl, Z-338 HCl

>  <Target> (1,413)
AChR

>  <Form> (1,413)
hydrochloride trihydrate

>  <CAS> (1,413)
773092-05-0

>  <URL> (1,413)
http://selleckchem.com/products/acotiamide-hydrochloride.html

$$$$
S4854 Bedaquiline fumarate.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (1,414)
1417

>  <Formula> (1,414)
C36H35BrN2O6

>  <MolWeight> (1,414)
671.5769

>  <Cat> (1,414)
S4854

>  <Name> (1,414)
Bedaquiline fumarate

>  <Synonyms> (1,414)
TMC-207

>  <Target> (1,414)
Bacterial

>  <Form> (1,414)
fumarate

>  <CAS> (1,414)
845533-86-0

>  <URL> (1,414)
http://selleckchem.com/products/bedaquiline-fumarate.html

$$$$
S4927 Cyclen.cdx
csChFnd80/04182514562D

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Cyclen

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1,4,7,10-tetraazacyclododecane

>  <Target> (1,415)
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free base

>  <CAS> (1,415)
294-90-6

>  <URL> (1,415)
http://selleckchem.com/products/cyclen.html

$$$$
S4935 Asunaprevir.cdx
csChFnd80/04182514562D

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1419

>  <Formula> (1,416)
C35H46ClN5O9S

>  <MolWeight> (1,416)
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>  <Cat> (1,416)
S4935

>  <Name> (1,416)
Asunaprevir (BMS-650032)

>  <Synonyms> (1,416)
BMS-650032

>  <Target> (1,416)
HCV Protease

>  <Form> (1,416)
free base

>  <CAS> (1,416)
630420-16-5

>  <URL> (1,416)
http://selleckchem.com/products/asunaprevir.html

$$$$
S5007 Delamanid.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (1,417)
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>  <Formula> (1,417)
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>  <Name> (1,417)
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>  <Synonyms> (1,417)
OPC-67683

>  <Target> (1,417)
Bacterial

>  <Form> (1,417)
free base

>  <CAS> (1,417)
681492-22-8

>  <URL> (1,417)
http://selleckchem.com/products/delamanid.html

$$$$
S5015 Simeprevir.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (1,418)
1421

>  <Formula> (1,418)
C38H47N5O7S2

>  <MolWeight> (1,418)
749.93908

>  <Cat> (1,418)
S5015

>  <Name> (1,418)
Simeprevir (TMC435)

>  <Synonyms> (1,418)
TMC-435350

>  <Target> (1,418)
HCV Protease

>  <Form> (1,418)
free base

>  <CAS> (1,418)
923604-59-5

>  <URL> (1,418)
http://selleckchem.com/products/simeprevir.html

$$$$
S4980 Anamorelin.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (1,419)
1422

>  <Formula> (1,419)
C31H42N6O3

>  <MolWeight> (1,419)
546.70358

>  <Cat> (1,419)
S4980

>  <Name> (1,419)
Anamorelin

>  <Synonyms> (1,419)
ONO-7643, RC-1291, ST-1291

>  <Target> (1,419)
GHSR

>  <Form> (1,419)
free base

>  <CAS> (1,419)
249921-19-5

>  <URL> (1,419)
http://selleckchem.com/products/anamorelin.html

$$$$
S4867 Propacetamol hydrochloride.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (1,420)
1423

>  <Formula> (1,420)
C14H21ClN2O3

>  <MolWeight> (1,420)
300.78114

>  <Cat> (1,420)
S4867

>  <Name> (1,420)
Propacetamol hydrochloride

>  <Synonyms> (1,420)
N/A

>  <Target> (1,420)
Others

>  <Form> (1,420)
hydrochloride

>  <CAS> (1,420)
66532-86-3

>  <URL> (1,420)
http://selleckchem.com/products/propacetamol-hydrochloride.html

$$$$
S4896 Elagolix Sodium.cdx
csChFnd80/04182514562D

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 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 28 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 28  1  0  0  0  0
 15 41  1  0  0  0  0
 19 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
M  END
>  <Mol_ID> (1,421)
1424

>  <Formula> (1,421)
C32H29F5N3NaO5

>  <MolWeight> (1,421)
653.571546

>  <Cat> (1,421)
S4896

>  <Name> (1,421)
Elagolix Sodium

>  <Synonyms> (1,421)
NBI-56418, ABT-620

>  <Target> (1,421)
GNRH Receptor

>  <Form> (1,421)
sodium

>  <CAS> (1,421)
832720-36-2

>  <URL> (1,421)
http://selleckchem.com/products/elagolix-sodium.html

$$$$
S5023 Nadolol.cdx
csChFnd80/04182514562D

 22 23  0  0  0  0  0  0  0  0999 V2000
    2.4557    5.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4557    7.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298    5.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6778    5.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6778    8.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298    8.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298    3.8915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9037    5.9835    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9037    7.3835    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    7.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4360    3.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1337    5.2835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1337    8.0796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4360    1.8153    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6145    1.1390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2496    1.1193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9835    1.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1500    0.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6833    2.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3071    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  1  0  0  0
  9 10  1  0  0  0  0
 10 14  1  1  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,422)
1425

>  <Formula> (1,422)
C17H27NO4

>  <MolWeight> (1,422)
309.40058

>  <Cat> (1,422)
S5023

>  <Name> (1,422)
Nadolol

>  <Synonyms> (1,422)
Corgard, Solgol, Anabet, SQ11725

>  <Target> (1,422)
Adrenergic Receptor

>  <Form> (1,422)
free base

>  <CAS> (1,422)
42200-33-9

>  <URL> (1,422)
http://selleckchem.com/products/nadolol.html

$$$$
S4834 Propantheline bromide.cdx
csChFnd80/04182514562D

 28 29  0  0  0  0  0  0  0  0999 V2000
    3.6285    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4028    2.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8353    2.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6285    4.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4028    0.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2187    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8353    0.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4146    4.9016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6266    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2187    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2731    2.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    6.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2731    0.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0516    7.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0516    8.4008    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.6515    8.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4515    8.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0516    9.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9515    7.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9515    9.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1515    9.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1515    7.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8603    7.0402    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  2  0  0  0  0
  7 11  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,423)
1426

>  <Formula> (1,423)
C23H30BrNO3

>  <MolWeight> (1,423)
448.3932

>  <Cat> (1,423)
S4834

>  <Name> (1,423)
Propantheline bromide

>  <Synonyms> (1,423)
Pro-Banthine, Neometantyl, Neopepulsan

>  <Target> (1,423)
AChR

>  <Form> (1,423)
bromide

>  <CAS> (1,423)
50-34-0

>  <URL> (1,423)
http://selleckchem.com/products/propantheline-bromide.html

$$$$
S4877 Eperisone hydrochloride.cdx
csChFnd80/04182514562D

 20 20  0  0  0  0  0  0  0  0999 V2000
    4.8592    2.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0655    2.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6472    2.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8592    0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2946    2.1366    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0655    4.1986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4353    2.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6472    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5066    2.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2946    0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4353    0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7126    2.1251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2235    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9247    2.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1480    2.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1480    0.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8730    4.6882    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,424)
1427

>  <Formula> (1,424)
C17H26ClNO

>  <MolWeight> (1,424)
295.84744

>  <Cat> (1,424)
S4877

>  <Name> (1,424)
Eperisone hydrochloride

>  <Synonyms> (1,424)
N/A

>  <Target> (1,424)
Others

>  <Form> (1,424)
hydrochloride

>  <CAS> (1,424)
56839-43-1

>  <URL> (1,424)
http://selleckchem.com/products/eperisone-hydrochloride.html

$$$$
S4994 Methylcobalamin.cdx
csChFnd80/04182514562D

 93100  0  0  0  0  0  0  0  0999 V2000
    4.5613   14.4527    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5613   13.1582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6915   15.5552    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8965   14.9282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2366   13.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7828   12.0253    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9370   12.7434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4908   16.7181    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5084   14.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9231   16.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8561   16.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1503   14.2301    0.0000 Co  0  3  0  0  0  0  0  0  0  0  0  0
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   10.0329   12.6827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8836   16.7383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2150   19.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3618   17.4361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,425)
1428

>  <Formula> (1,425)
C63H91CoN13O14P

>  <MolWeight> (1,425)
1344.382301

>  <Cat> (1,425)
S4994

>  <Name> (1,425)
Methylcobalamin

>  <Synonyms> (1,425)
Mecobalamin, Vancomin, Methycobal, Cobametin

>  <Target> (1,425)
Vitamin

>  <Form> (1,425)
inner salt

>  <CAS> (1,425)
13422-55-4

>  <URL> (1,425)
http://selleckchem.com/products/methylcobalamin.html

$$$$
S4836 Nilutamide.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (1,426)
1429

>  <Formula> (1,426)
C12H10F3N3O4

>  <MolWeight> (1,426)
317.2207096

>  <Cat> (1,426)
S4836

>  <Name> (1,426)
Nilutamide

>  <Synonyms> (1,426)
RU23908

>  <Target> (1,426)
Androgen Receptor

>  <Form> (1,426)
Nonsteroidal antiandrogens

>  <CAS> (1,426)
63612-50-0

>  <URL> (1,426)
http://selleckchem.com/products/nilutamide.html

$$$$
S4837 Ibudilast.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (1,427)
1430

>  <Formula> (1,427)
C14H18N2O

>  <MolWeight> (1,427)
230.30552

>  <Cat> (1,427)
S4837

>  <Name> (1,427)
Ibudilast

>  <Synonyms> (1,427)
KC-404, AV411, MN166

>  <Target> (1,427)
PDE

>  <Form> (1,427)
free base

>  <CAS> (1,427)
50847-11-5

>  <URL> (1,427)
http://selleckchem.com/products/Ibudilast.html

$$$$
S4848 Dalbavancin.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (1,428)
1431

>  <Formula> (1,428)
C88H100Cl2N10O28

>  <MolWeight> (1,428)
1816.6918

>  <Cat> (1,428)
S4848

>  <Name> (1,428)
Dalbavancin

>  <Synonyms> (1,428)
Zeven, BI 397, MDL 63397

>  <Target> (1,428)
Antibiotics,Bacterial

>  <Form> (1,428)
free base

>  <CAS> (1,428)
171500-79-1

>  <URL> (1,428)
http://selleckchem.com/products/dalbavancin.html

$$$$
S4852 Gadopentetate Dimeglumine.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (1,429)
1432

>  <Formula> (1,429)
C28H54GdN5O20

>  <MolWeight> (1,429)
937.99986

>  <Cat> (1,429)
S4852

>  <Name> (1,429)
Gadopentetate Dimeglumine

>  <Synonyms> (1,429)
Gadopentetic acid dimeglumine, Gd-DTPA, Meglumine gadopentetate

>  <Target> (1,429)
Others

>  <Form> (1,429)
dimeglumine salt

>  <CAS> (1,429)
86050-77-3

>  <URL> (1,429)
http://selleckchem.com/products/gadopentetate-dimeglumine.html

$$$$
S4931 Propiverine hydrochloride.cdx
csChFnd80/04182514562D

 28 29  0  0  0  0  0  0  0  0999 V2000
    7.3099    3.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5223    4.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6099    5.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0975    3.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0099    2.7622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7058    3.9914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5223    6.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3056    6.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2086    5.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8850    3.9747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0975    1.8747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4099    2.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    4.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7454    6.7717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6079    7.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5091    6.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6726    3.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1099    1.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    6.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2078    7.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4397    3.9864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6726    1.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5099    1.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2181    3.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4517    1.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2181    1.8658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5481    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  2  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,430)
1433

>  <Formula> (1,430)
C23H30ClNO3

>  <MolWeight> (1,430)
403.9422

>  <Cat> (1,430)
S4931

>  <Name> (1,430)
Propiverine hydrochloride

>  <Synonyms> (1,430)
N/A

>  <Target> (1,430)
AChR,Calcium Channel

>  <Form> (1,430)
HCl

>  <CAS> (1,430)
54556-98-8

>  <URL> (1,430)
http://selleckchem.com/products/propiverine-hydrochloride.html

$$$$
S5006 Teprenone.cdx
csChFnd80/04182514562D

 24 23  0  0  0  0  0  0  0  0999 V2000
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  2  0  0  0  0
M  END
>  <Mol_ID> (1,431)
1434

>  <Formula> (1,431)
C23H38O

>  <MolWeight> (1,431)
330.54722

>  <Cat> (1,431)
S5006

>  <Name> (1,431)
Teprenone

>  <Synonyms> (1,431)
Geranylgeranylacetone, Tetraprenylacetone

>  <Target> (1,431)
HSP (HSP90)

>  <Form> (1,431)
Isoprenoids

>  <CAS> (1,431)
6809-52-5

>  <URL> (1,431)
http://selleckchem.com/products/teprenone.html

$$$$
S5012 Octenidine Dihydrochloride.cdx
csChFnd80/04182514562D

 42 41  0  0  0  0  0  0  0  0999 V2000
   12.6204    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6204    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4079    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8328    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4079    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1955    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0452    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1955    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2577    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9830    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4701    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7706    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6825    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7706    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8950    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5582    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1074    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.3198    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.5323    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.7447    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1333   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9571    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1333   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1696    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9571    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3820    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1696    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3820    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5945    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.8069    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8069    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0193    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0193    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2318    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2318    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4442    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4442    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   25.4342    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   25.4342    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
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 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
>  <Mol_ID> (1,432)
1435

>  <Formula> (1,432)
C36H64Cl2N4

>  <MolWeight> (1,432)
623.82616

>  <Cat> (1,432)
S5012

>  <Name> (1,432)
Octenidine Dihydrochloride

>  <Synonyms> (1,432)
N/A

>  <Target> (1,432)
Bacterial

>  <Form> (1,432)
Dihydrochloride

>  <CAS> (1,432)
70775-75-6

>  <URL> (1,432)
http://selleckchem.com/products/octenidine-ihydrochloride.html

$$$$
S5013 Ioversol.cdx
csChFnd80/04182514562D

 33 33  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494    4.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0750    2.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0699    4.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369    4.8246    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    7.2572    2.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0750    0.6939    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552    4.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0699    6.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4697    2.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8601    6.9345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4697    0.6873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4988    6.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7106    6.9365    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.1084    2.7862    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9233    6.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7106    8.3361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3210    2.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1084    4.1860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1356    6.9362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5335    2.7862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
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  5 11  1  0  0  0  0
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 11 17  1  0  0  0  0
 13 18  1  0  0  0  0
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 27 30  1  0  0  0  0
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M  END
>  <Mol_ID> (1,433)
1436

>  <Formula> (1,433)
C18H24I3N3O9

>  <MolWeight> (1,433)
807.11127

>  <Cat> (1,433)
S5013

>  <Name> (1,433)
Ioversol

>  <Synonyms> (1,433)
N/A

>  <Target> (1,433)
Others

>  <Form> (1,433)
Triiodinated benzene

>  <CAS> (1,433)
87771-40-2

>  <URL> (1,433)
http://selleckchem.com/products/lversol.html

$$$$
S5014 Crisaborole (AN2728).cdx
csChFnd80/04182514562D

 19 21  0  0  0  0  0  0  0  0999 V2000
   11.0310    1.3314    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   11.8540    2.4640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    1.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4637    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    3.8640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    1.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    1.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    3.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    3.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  5  9  2  0  0  0  0
  4  6  2  0  0  0  0
  1 10  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 11 12  1  0  0  0  0
 18 19  3  0  0  0  0
 15 18  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,434)
1437

>  <Formula> (1,434)
C14H10BNO3

>  <MolWeight> (1,434)
251.0451

>  <Cat> (1,434)
S5014

>  <Name> (1,434)
Crisaborole (AN2728)

>  <Synonyms> (1,434)
N/A

>  <Target> (1,434)
PDE

>  <Form> (1,434)
free base

>  <CAS> (1,434)
906673-24-3

>  <URL> (1,434)
http://selleckchem.com/products/crisaborole-an2728.html

$$$$
S4849 Levocetirizine Dihydrochloride.cdx
csChFnd80/04182514562D

 29 29  0  0  0  0  0  0  0  0999 V2000
   22.1836    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9712    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1836    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3960    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7587    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5463    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3339    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1214    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1214    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9090    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6966    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6966    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9090    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4841    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4841    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6966    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6966    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4841    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2717    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2717    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2717    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0593    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8468    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8468    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0593    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2717    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6344    7.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   28.1035    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   28.1035    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  6  7  1  0  0  0  0
  5  6  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 14 15  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 21 26  2  0  0  0  0
 24 27  1  0  0  0  0
 14 21  1  0  0  0  0
 14 11  1  0  0  0  0
  7  8  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (1,435)
1438

>  <Formula> (1,435)
C21H27Cl3N2O3

>  <MolWeight> (1,435)
461.80968

>  <Cat> (1,435)
S4849

>  <Name> (1,435)
Levocetirizine Dihydrochloride

>  <Synonyms> (1,435)
Xyzal Dihydrochloride, (-)-Cetirizine Dihydrochloride

>  <Target> (1,435)
Histamine Receptor

>  <Form> (1,435)
dihydrochloride

>  <CAS> (1,435)
130018-87-0

>  <URL> (1,435)
http://selleckchem.com/products/levocetirizine-dihydrochloride.html

$$$$
S4869 Sulfamethoxazole sodium.cdx
csChFnd80/04182514562D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    1.5876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    1.4077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7904    1.1166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    2.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5536    3.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8827    2.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  2  0  0  0  0
 17 12  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,436)
1439

>  <Formula> (1,436)
C10H10N3NaO3S

>  <MolWeight> (1,436)
275.25947

>  <Cat> (1,436)
S4869

>  <Name> (1,436)
Sulfamethoxazole sodium

>  <Synonyms> (1,436)
N/A

>  <Target> (1,436)
Antibiotics,Bacterial

>  <Form> (1,436)
sodium

>  <CAS> (1,436)
4563-84-2

>  <URL> (1,436)
http://selleckchem.com/products/sulfamethoxazole-sodium.html

$$$$
S4881 Calcium Dobesilate.cdx
csChFnd80/04182514562D

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.4299    4.2391    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4299    2.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0312    4.2391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4299    5.6391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8312    4.2391    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6354    2.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    2.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6347    0.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479    2.8343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4286    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9807    4.3344    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 11  2  0  0  0  0
A   13
?0.5Ca2+?
M  END
>  <Mol_ID> (1,437)
1440

>  <Formula> (1,437)
C6H5O5RS-

>  <MolWeight> (1,437)
189.1659

>  <Cat> (1,437)
S4881

>  <Name> (1,437)
Calcium Dobesilate

>  <Synonyms> (1,437)
calcium dihydroxy-2,5-benzenesulfonate

>  <Target> (1,437)
Others

>  <Form> (1,437)
Dobesilate

>  <CAS> (1,437)
20123-80-2

>  <URL> (1,437)
http://selleckchem.com/products/calcium-dobesilate.html

$$$$
S4940 Maltol.cdx
csChFnd80/04182514562D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4239    2.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2476    2.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4341    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    2.7806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0220    2.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2476    4.1972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    0.0063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6465    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,438)
1441

>  <Formula> (1,438)
C6H6O3

>  <MolWeight> (1,438)
126.11004

>  <Cat> (1,438)
S4940

>  <Name> (1,438)
Maltol

>  <Synonyms> (1,438)
Larixinic acid, Palatone, Veltol

>  <Target> (1,438)
Antioxidant

>  <Form> (1,438)
Pyrone 

>  <CAS> (1,438)
118-71-8

>  <URL> (1,438)
http://selleckchem.com/products/maltol.html

$$$$
S4952 Fumaric acid.cdx
csChFnd80/04182514562D

  8  7  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
M  END
>  <Mol_ID> (1,439)
1442

>  <Formula> (1,439)
C4H4O4

>  <MolWeight> (1,439)
116.07216

>  <Cat> (1,439)
S4952

>  <Name> (1,439)
Fumaric acid

>  <Synonyms> (1,439)
2-Butenedioic acid, Trans-Butenedioic acid, Allomaleic acid, Boletic acid, Donitic acid, Lichenic acid, Fumarate

>  <Target> (1,439)
Others

>  <Form> (1,439)
free base

>  <CAS> (1,439)
110-17-8

>  <URL> (1,439)
http://selleckchem.com/products/fumaric-acid.html

$$$$
S2501 Pyrantel pamoate.cdx
csChFnd80/04182514562D

 43 47  0  0  0  0  0  0  0  0999 V2000
    0.0000    8.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    5.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    9.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    8.7176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580   10.8103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8649    5.6348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8711    4.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6629    3.5314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4440    4.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4401    5.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6506    6.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6629    2.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0793    3.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2896    4.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4968    3.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7761    4.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7129    3.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0129    1.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6435    2.1512    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 14  1  0  0  0  0
  9 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
  8 25  1  0  0  0  0
 17 26  1  0  0  0  0
 16 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 30  1  0  0  0  0
 32 36  1  0  0  0  0
 31 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 39  1  0  0  0  0
M  END
>  <Mol_ID> (1,440)
1443

>  <Formula> (1,440)
C34H30N2O6S

>  <MolWeight> (1,440)
594.6768

>  <Cat> (1,440)
S2501

>  <Name> (1,440)
Pyrantel Pamoate

>  <Synonyms> (1,440)
Pyrantel Embonate

>  <Target> (1,440)
Parasite

>  <Form> (1,440)
salt

>  <CAS> (1,440)
22204-24-6

>  <URL> (1,440)
http://selleckchem.com/products/Pyrantel-pamoate(Pyrantel-embonate).html

$$$$
S4815 L-Cysteine HCL.cdx
csChFnd80/04182514562D

  8  6  0  0  0  0  0  0  0  0999 V2000
    2.4142    1.5948    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6264    2.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2087    2.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4142    0.2008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8419    1.5948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6264    3.6991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5948    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0024    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,441)
1444

>  <Formula> (1,441)
C3H8ClNO2S

>  <MolWeight> (1,441)
157.61912

>  <Cat> (1,441)
S4815

>  <Name> (1,441)
L-Cysteine HCl

>  <Synonyms> (1,441)
N/A

>  <Target> (1,441)
Others

>  <Form> (1,441)
hydrochloride

>  <CAS> (1,441)
52-89-1

>  <URL> (1,441)
http://selleckchem.com/products/l-cysteine-hcl.html

$$$$
S4816 Diatrizoate sodium.cdx
csChFnd80/04182514562D

 21 20  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2212    6.3392    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
>  <Mol_ID> (1,442)
1445

>  <Formula> (1,442)
C11H8I3N2NaO4

>  <MolWeight> (1,442)
635.8954

>  <Cat> (1,442)
S4816

>  <Name> (1,442)
Diatrizoate sodium

>  <Synonyms> (1,442)
amidotrizoate sodium, Hypaque sodium, Triombrin

>  <Target> (1,442)
Others

>  <Form> (1,442)
sodium

>  <CAS> (1,442)
737-31-5

>  <URL> (1,442)
http://selleckchem.com/products/diatrizoate-sodium.html

$$$$
S4819 Saccharin.cdx
csChFnd80/04182514562D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.4266    1.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    3.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7471    1.2832    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2041    1.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7457    3.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162    3.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5721    2.3956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1667    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9538    0.5734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1898    4.8691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014    3.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  5  7  1  0  0  0  0
  6 12  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,443)
1446

>  <Formula> (1,443)
C7H5NO3S

>  <MolWeight> (1,443)
183.1845

>  <Cat> (1,443)
S4819

>  <Name> (1,443)
Saccharin

>  <Synonyms> (1,443)
Benzoic sulfimide, O-Sulfobenzimide, O-Benzoic sulfimide, Saccharimide

>  <Target> (1,443)
Others

>  <Form> (1,443)
free base

>  <CAS> (1,443)
81-07-2

>  <URL> (1,443)
http://selleckchem.com/products/saccharin.html

$$$$
S4830 Maltose.cdx
csChFnd80/04182514562D

 24 24  0  0  0  0  0  0  0  0999 V2000
    2.4892    4.2666    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4892    5.6663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6958    3.6004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4608    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6903    6.3597    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6696    2.0610    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2204    2.1836    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    4.1608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8970    5.6630    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6903    7.7663    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3888    1.3929    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8820    1.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0080    1.4836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1123    6.3646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8970    4.2663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4749    8.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8998    8.4646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0817    2.0537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3233    5.6654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1123    7.7663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2611    7.7671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3233    4.2663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3380    6.7220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3092    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  5  2  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  1  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  6  0  0  0
  7 13  1  6  0  0  0
  7 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  1  0  0  0
 10 16  1  0  0  0  0
 10 17  1  1  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  1  0  0  0
 16 21  1  0  0  0  0
 19 22  2  0  0  0  0
  5 23  1  1  0  0  0
 11 24  1  1  0  0  0
M  END
>  <Mol_ID> (1,444)
1447

>  <Formula> (1,444)
C12H22O11

>  <MolWeight> (1,444)
342.29648

>  <Cat> (1,444)
S4830

>  <Name> (1,444)
Maltose

>  <Synonyms> (1,444)
Maltobiose, Malt Sugar, Beta-Maltose, D-Maltose

>  <Target> (1,444)
Others

>  <Form> (1,444)
free base

>  <CAS> (1,444)
69-79-4

>  <URL> (1,444)
http://selleckchem.com/products/maltose.html

$$$$
S4831 Piperonyl butoxide.cdx
csChFnd80/04182514562D

 24 25  0  0  0  0  0  0  0  0999 V2000
   16.9679    2.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9679    0.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7533    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2878    2.5422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7582    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3144    0.2785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    2.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1236    1.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5416    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3348    2.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3414    0.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1255    2.1036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1395    0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    2.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9218    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6998    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    2.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7  9  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,445)
1448

>  <Formula> (1,445)
C19H30O5

>  <MolWeight> (1,445)
338.4385

>  <Cat> (1,445)
S4831

>  <Name> (1,445)
Piperonyl butoxide

>  <Synonyms> (1,445)
Butacide, Ethanol butoxide, Pyrenone 606,ENT-14250

>  <Target> (1,445)
P450 (e.g. CYP17)

>  <Form> (1,445)
Peroxides

>  <CAS> (1,445)
51-03-6

>  <URL> (1,445)
http://selleckchem.com/products/piperonyl-butoxide.html

$$$$
S4835 Aceclofenac.cdx
csChFnd80/04182514562D

 23 24  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 15 20  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
>  <Mol_ID> (1,446)
1449

>  <Formula> (1,446)
C16H13Cl2NO4

>  <MolWeight> (1,446)
354.18472

>  <Cat> (1,446)
S4835

>  <Name> (1,446)
Aceclofenac

>  <Synonyms> (1,446)
Preservex, Airtal

>  <Target> (1,446)
Immunology & Inflammation related

>  <Form> (1,446)
free base

>  <CAS> (1,446)
89796-99-6

>  <URL> (1,446)
http://selleckchem.com/products/aceclofenac.html

$$$$
S4839 Mosapride.cdx
csChFnd80/04182514562D

 29 31  0  0  0  0  0  0  0  0999 V2000
    3.6390    2.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390    3.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320    1.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8508    1.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4212    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521    4.1996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144    2.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0635    2.0998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8508    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2136    3.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521    5.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4041    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2758    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0032    4.2041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0647    6.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4883    2.0999    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4883    3.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6998    1.4004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7003    4.2006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9127    2.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7003    5.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9124    3.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9129    6.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1255    5.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9129    7.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3378    6.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1254    8.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3378    7.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5502    8.4008    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 10  2  0  0  0  0
  8 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,447)
1450

>  <Formula> (1,447)
C21H25ClFN3O3

>  <MolWeight> (1,447)
421.8929032

>  <Cat> (1,447)
S4839

>  <Name> (1,447)
Mosapride

>  <Synonyms> (1,447)
N/A

>  <Target> (1,447)
5-HT Receptor

>  <Form> (1,447)
Benzamide 

>  <CAS> (1,447)
112885-41-3

>  <URL> (1,447)
http://selleckchem.com/products/mosapride.html

$$$$
S4871 Pyridoxal 5-phosphate monohydrate.cdx
csChFnd80/04182514562D

 18 17  0  0  0  0  0  0  0  0999 V2000
    4.7097    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9222    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7097    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4972    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1346    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9222    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9222    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2848    2.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1346    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3470    2.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1346    4.9001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725    2.8001    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.3470    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0825    1.8101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8755    3.9468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4052    1.3540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7139    4.8977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
  6 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,448)
1451

>  <Formula> (1,448)
C8H12NO7P

>  <MolWeight> (1,448)
265.157141

>  <Cat> (1,448)
S4871

>  <Name> (1,448)
Pyridoxal 5-phosphate monohydrate

>  <Synonyms> (1,448)
N/A

>  <Target> (1,448)
Vitamin

>  <Form> (1,448)
hydrate

>  <CAS> (1,448)
41468-25-1

>  <URL> (1,448)
http://selleckchem.com/products/pyridoxal-phosphate-monohydrate.html

$$$$
S4885 Taurolidine.cdx
csChFnd80/04182514562D

 17 18  0  0  0  0  0  0  0  0999 V2000
    8.6240    2.1531    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3867    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240    0.7652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9751    1.8112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9861    3.5205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2065    2.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4030    0.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1902    0.7326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9570    0.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7808    0.7326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7808    2.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5682    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5845    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3391    0.6961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3391    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7652    3.3659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  2  0  0  0  0
M  END
>  <Mol_ID> (1,449)
1452

>  <Formula> (1,449)
C7H16N4O4S2

>  <MolWeight> (1,449)
284.35634

>  <Cat> (1,449)
S4885

>  <Name> (1,449)
Taurolidine

>  <Synonyms> (1,449)
Taurolin, Tauroline, Tauroflex

>  <Target> (1,449)
Antibiotics,Bacterial

>  <Form> (1,449)
free base

>  <CAS> (1,449)
19388-87-5

>  <URL> (1,449)
http://selleckchem.com/products/taurolidine.html

$$$$
S4893 Cytosine.cdx
csChFnd80/04182514562D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.4245    2.1195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2009    2.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4473    0.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1781    4.1994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2465    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6710    0.0395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0228    0.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,450)
1453

>  <Formula> (1,450)
C4H5N3O

>  <MolWeight> (1,450)
111.102

>  <Cat> (1,450)
S4893

>  <Name> (1,450)
Cytosine

>  <Synonyms> (1,450)
4-Amino-2-hydroxypyrimidine, Cytosinimine

>  <Target> (1,450)
Others

>  <Form> (1,450)
free base

>  <CAS> (1,450)
71-30-7

>  <URL> (1,450)
http://selleckchem.com/products/cytosine.html

$$$$
S4958 Glycocholic acid.cdx
csChFnd80/04182514562D

 37 40  0  0  0  0  0  0  0  0999 V2000
    6.0811    2.8345    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3052    3.5302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8765    3.5302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0811    1.4172    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3052    4.9474    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6258    3.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6655    2.8345    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8765    4.9474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8765    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3372    0.6828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6258    5.3789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0811    5.6496    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3052    6.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4181    4.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6655    1.4172    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4543    3.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6655    4.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0960    6.7123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0811    7.0602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4543    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2497    2.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4616    6.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1682    7.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2497    1.4172    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9062    8.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2847    8.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7420    9.9076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2122    7.5434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1205   10.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5715   11.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6503   12.5552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9502   11.7950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0811    4.2517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3052    2.1322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8765    2.1131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6655    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 34  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 35  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 36  1  6  0  0  0
  4  9  1  0  0  0  0
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 18 22  1  0  0  0  0
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M  END
>  <Mol_ID> (1,451)
1454

>  <Formula> (1,451)
C26H43NO6

>  <MolWeight> (1,451)
465.62272

>  <Cat> (1,451)
S4958

>  <Name> (1,451)
Glycocholic acid

>  <Synonyms> (1,451)
Cholylglycine, Glycocholate

>  <Target> (1,451)
Others

>  <Form> (1,451)
free base

>  <CAS> (1,451)
475-31-0

>  <URL> (1,451)
http://selleckchem.com/products/glycocholic-acid.html

$$$$
S4975 Fimasartan.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (1,452)
1455

>  <Formula> (1,452)
C27H31N7OS

>  <MolWeight> (1,452)
501.64634

>  <Cat> (1,452)
S4975

>  <Name> (1,452)
Fimasartan

>  <Synonyms> (1,452)
Kanarb

>  <Target> (1,452)
Angiotensin Receptor

>  <Form> (1,452)
free base

>  <CAS> (1,452)
247257-48-3

>  <URL> (1,452)
http://selleckchem.com/products/fimasartan.html

$$$$
S4977 Efonidipine.cdx
csChFnd80/04182514562D

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   11.0995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.9492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,453)
1456

>  <Formula> (1,453)
C34H38N3O7P

>  <MolWeight> (1,453)
631.655181

>  <Cat> (1,453)
S4977

>  <Name> (1,453)
Efonidipine

>  <Synonyms> (1,453)
NZ-105

>  <Target> (1,453)
Calcium Channel

>  <Form> (1,453)
free base

>  <CAS> (1,453)
111011-63-3

>  <URL> (1,453)
http://selleckchem.com/products/efonidipine.html

$$$$
S5019 Indobufen.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (1,454)
1457

>  <Formula> (1,454)
C18H17NO3

>  <MolWeight> (1,454)
295.33248

>  <Cat> (1,454)
S5019

>  <Name> (1,454)
Indobufen

>  <Synonyms> (1,454)
Ibustrin, K 3920

>  <Target> (1,454)
COX

>  <Form> (1,454)
free base

>  <CAS> (1,454)
63610-08-2

>  <URL> (1,454)
http://selleckchem.com/products/indobufen.html

$$$$
S4847 Faropenem Sodium.cdx
csChFnd80/04182514562D

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    8.2034    5.6131    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
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 11  7  1  0  0  0  0
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M  END
>  <Mol_ID> (1,455)
1458

>  <Formula> (1,455)
C12H14NNaO5S

>  <MolWeight> (1,455)
307.29803

>  <Cat> (1,455)
S4847

>  <Name> (1,455)
Faropenem Sodium

>  <Synonyms> (1,455)
N/A

>  <Target> (1,455)
Antibiotics

>  <Form> (1,455)
sodium

>  <CAS> (1,455)
122547-49-3

>  <URL> (1,455)
http://selleckchem.com/products/faropenem-sodium.html

$$$$
S4883 Lynestrenol.cdx
csChFnd80/04182514562D

 25 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,456)
1459

>  <Formula> (1,456)
C20H28O

>  <MolWeight> (1,456)
284.43572

>  <Cat> (1,456)
S4883

>  <Name> (1,456)
Lynestrenol

>  <Synonyms> (1,456)
Ethinylestrenol

>  <Target> (1,456)
Estrogen/progestogen Receptor

>  <Form> (1,456)
free base

>  <CAS> (1,456)
52-76-6

>  <URL> (1,456)
http://selleckchem.com/products/lynestrenol.html

$$$$
S5020 Tilorone dihydrochloride.cdx
csChFnd80/04182514562D

 32 32  0  0  0  0  0  0  0  0999 V2000
   11.0894    3.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6853    3.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5365    2.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0148    4.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7334    4.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4129    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9090    1.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3873    4.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9077    1.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3785    4.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4282    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8344    3.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.7281    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9085    6.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7728    6.7251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  8 13  2  0  0  0  0
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 13 15  1  0  0  0  0
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 26 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,457)
1460

>  <Formula> (1,457)
C25H36Cl2N2O3

>  <MolWeight> (1,457)
483.47094

>  <Cat> (1,457)
S5020

>  <Name> (1,457)
Tilorone dihydrochloride

>  <Synonyms> (1,457)
N/A

>  <Target> (1,457)
Antiviral,IFN

>  <Form> (1,457)
dihydrochloride

>  <CAS> (1,457)
27591-69-1

>  <URL> (1,457)
http://selleckchem.com/products/tilorone-dihydrochloride.html

$$$$
QUTENZA (capsaicin).cdx
csChFnd80/04182514562D

 22 22  0  0  0  0  0  0  0  0999 V2000
    2.4291    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,458)
1461

>  <Formula> (1,458)
C18H27NO3

>  <MolWeight> (1,458)
305.41188

>  <Cat> (1,458)
S1990

>  <Name> (1,458)
Capsaicin(Vanilloid)

>  <Synonyms> (1,458)
Qutenza, Vanilloid

>  <Target> (1,458)
TRP Channel

>  <Form> (1,458)
free base

>  <CAS> (1,458)
404-86-4

>  <URL> (1,458)
http://selleckchem.com/products/capsaicin.html

$$$$
S5016 Isoprinosine.cdx
csChFnd80/04182514562D

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   38.2794    6.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8794    6.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6794    6.2835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.9794    7.4960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   34.0794    6.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   34.7794    7.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7794    5.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9794    7.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5794    7.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6794    8.7084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.3211    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1087    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1087    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   21.5335    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7460    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8962    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9502    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.7378    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5253    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5253    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   27.9502    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1627    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3129    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  1  1  1  0  0  0
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 12  8  1  0  0  0  0
 14  9  2  0  0  0  0
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 12 18  1  1  0  0  0
 13 14  1  0  0  0  0
 19 18  1  0  0  0  0
 21 20  1  0  0  0  0
 23 20  2  0  0  0  0
 27 20  1  0  0  0  0
 24 21  2  0  0  0  0
 25 21  1  0  0  0  0
 22 26  1  0  0  0  0
 22 30  1  0  0  0  0
 29 24  1  0  0  0  0
 28 25  2  0  0  0  0
 26 28  1  0  0  0  0
 29 26  2  0  0  0  0
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 37 33  1  0  0  0  0
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 36 34  1  0  0  0  0
 35 36  1  0  0  0  0
 39 36  1  0  0  0  0
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 49 44  1  0  0  0  0
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 50 52  2  0  0  0  0
 54 53  1  0  0  0  0
 56 53  2  0  0  0  0
 60 53  1  0  0  0  0
 57 54  2  0  0  0  0
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 59 61  1  0  0  0  0
 62 59  2  0  0  0  0
 63 64  1  0  0  0  0
 63 65  2  0  0  0  0
 67 66  1  0  0  0  0
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 72 69  1  0  0  0  0
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 78 73  1  0  0  0  0
 76 74  1  0  0  0  0
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 79 76  1  0  0  0  0
M  END
>  <Mol_ID> (1,459)
1462

>  <Formula> (1,459)
C52H78N10O17

>  <MolWeight> (1,459)
1115.23252

>  <Cat> (1,459)
S5016

>  <Name> (1,459)
Isoprinosine

>  <Synonyms> (1,459)
Inosine pranobex, Immunovir, Groprinosin, Delimmun

>  <Target> (1,459)
Antiviral,Immunology & Inflammation related

>  <Form> (1,459)
salt

>  <CAS> (1,459)
36703-88-5

>  <URL> (1,459)
http://selleckchem.com/products/isoprinosine.html

$$$$
Sodium valproate.cdx
csChFnd80/04182514562D

 11 10  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,460)
1463

>  <Formula> (1,460)
C8H15NaO2

>  <MolWeight> (1,460)
166.19327

>  <Cat> (1,460)
S1168

>  <Name> (1,460)
Valproic Acid (NSC 93819) sodium salt

>  <Synonyms> (1,460)
Sodium valproate,NSC 93819,2-Propylpentanoic Acid

>  <Target> (1,460)
Autophagy,GABA Receptor,HDAC,Mitophagy,Notch,PGC-1¦Á

>  <Form> (1,460)
Sodium salt

>  <CAS> (1,460)
1069-66-5

>  <URL> (1,460)
http://selleckchem.com/products/Sodium-valproate.html

$$$$
Clindamycin.cdx
csChFnd80/04182514562D

 27 28  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4786    2.7976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7576    2.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6944    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9944    4.4810    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   11.9493    5.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  9 11  1  1  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  6  0  0  0
 15 13  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 15  1  0  0  0  0
  2 20  1  6  0  0  0
  1 21  1  1  0  0  0
  6 22  1  1  0  0  0
 18 23  1  1  0  0  0
 22 24  1  0  0  0  0
 16 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,461)
1464

>  <Formula> (1,461)
C18H33ClN2O5S

>  <MolWeight> (1,461)
424.98302

>  <Cat> (1,461)
S2830

>  <Name> (1,461)
Clindamycin

>  <Synonyms> (1,461)
N/A

>  <Target> (1,461)
Bacterial

>  <Form> (1,461)
Free Base

>  <CAS> (1,461)
18323-44-9

>  <URL> (1,461)
http://selleckchem.com/products/clindamycin.html

$$$$
Clindamycin hydrochloride.cdx
csChFnd80/04182514562D

 28 28  0  0  0  0  0  0  0  0999 V2000
    1.2082    5.3521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    3.9521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    3.2521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    3.9521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    5.3521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.0521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    1.8521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.8521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    3.2521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    1.1521    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.8521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.9521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.9497    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7576    3.3802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6944    4.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9944    5.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6250    5.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.4472    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.5618    6.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0477    2.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9493    7.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5168    8.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6034    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  9 11  1  1  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  6  0  0  0
 15 13  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 15  1  0  0  0  0
  2 20  1  6  0  0  0
  1 21  1  1  0  0  0
  6 22  1  1  0  0  0
 18 23  1  1  0  0  0
 22 24  1  0  0  0  0
 16 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,462)
1465

>  <Formula> (1,462)
C18H34Cl2N2O5S

>  <MolWeight> (1,462)
461.44396

>  <Cat> (1,462)
S2457

>  <Name> (1,462)
Clindamycin HCl

>  <Synonyms> (1,462)
N/A

>  <Target> (1,462)
Bacterial

>  <Form> (1,462)
Hydrochloride

>  <CAS> (1,462)
21462-39-5

>  <URL> (1,462)
http://selleckchem.com/products/Clindamycin-hydrochloride(Dalacin).html

$$$$
Clindamycin hydrochloride.cdx
csChFnd80/04182514562D

 45 45  0  0  0  0  0  0  0  0999 V2000
   20.5777    5.8771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.5777    4.4771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.7902    3.7771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.0026    4.4771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.0026    5.8771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7902    6.5771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.7902    2.3771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0026    1.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2150    2.3771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.2150    3.7771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.4275    1.6771    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   26.6399    2.3771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6399    3.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4275    4.4771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.8481    4.4747    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   29.1271    3.9052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.0639    4.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3639    6.1581    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.9945    5.8670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3695    3.7795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3695    6.5747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7902    7.9722    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   29.9313    7.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5819    8.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4172    2.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3188    7.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8863    8.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1613    5.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9531    6.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7989    4.5248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7448    5.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    6.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    5.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    6.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    5.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    6.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    5.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    5.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    6.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    5.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9464    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  9 11  1  1  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  6  0  0  0
 15 13  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 15  1  0  0  0  0
  2 20  1  6  0  0  0
  1 21  1  1  0  0  0
  6 22  1  1  0  0  0
 18 23  1  1  0  0  0
 22 24  1  0  0  0  0
 16 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 21 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END
>  <Mol_ID> (1,463)
1466

>  <Formula> (1,463)
C34H64Cl2N2O6S

>  <MolWeight> (1,463)
699.85276

>  <Cat> (1,463)
S2596

>  <Name> (1,463)
Clindamycin palmitate HCl

>  <Synonyms> (1,463)
N/A

>  <Target> (1,463)
Bacterial

>  <Form> (1,463)
Hydrochloride

>  <CAS> (1,463)
25507-04-4

>  <URL> (1,463)
http://selleckchem.com/products/clindamycin-palmitate-hcl.html

$$$$
GW 5074.cdx
csChFnd80/04182514562D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7604    4.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1930    5.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5624    5.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4992    4.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0665    3.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6971    3.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8638    5.0218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0001    2.3634    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.9935    7.0990    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  3  1  0  0  0  0
  8 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
 12 13  1  4  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 15 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,464)
1467

>  <Formula> (1,464)
C15H8Br2INO2

>  <MolWeight> (1,464)
520.94199

>  <Cat> (1,464)
S2872

>  <Name> (1,464)
GW5074

>  <Synonyms> (1,464)
N/A

>  <Target> (1,464)
Apoptosis related,Raf

>  <Form> (1,464)
free base

>  <CAS> (1,464)
220904-83-6

>  <URL> (1,464)
http://selleckchem.com/products/gw5074.html

$$$$
Isotretinoin.cdx
csChFnd80/04182514562D

 22 22  0  0  0  0  0  0  0  0999 V2000
   12.1461    0.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1457    2.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9294    2.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7080    2.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9376    0.0456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4833    2.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2845    2.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0578    2.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8312    2.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    2.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4063    2.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3624    0.0419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9291    4.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0575    4.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4066    0.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2035    0.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003    0.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140    2.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1133    3.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3163    3.8751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  5  1  2  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  1 12  1  0  0  0  0
  3 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 11  1  0  0  0  0
 15 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,465)
1468

>  <Formula> (1,465)
C20H28O2

>  <MolWeight> (1,465)
300.43512

>  <Cat> (1,465)
S1379

>  <Name> (1,465)
Isotretinoin

>  <Synonyms> (1,465)
13-cis retinoic acid

>  <Target> (1,465)
Hydroxylase

>  <Form> (1,465)
free base

>  <CAS> (1,465)
4759-48-2

>  <URL> (1,465)
http://selleckchem.com/products/Isotretinoin.html

$$$$
Ulipristal acetate.cdx
csChFnd80/04182514562D

 37 41  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2512    5.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1708    4.9950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6334    1.4077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3144    7.0045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6206    6.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1608    4.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5131    4.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7984    2.6527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  1  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  2 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19  3  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 17  2  0  0  0  0
 22 24  2  0  0  0  0
 13 25  1  0  0  0  0
 25 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  6  0  0  0
  5 29  1  1  0  0  0
  3 30  1  1  0  0  0
  4 31  1  6  0  0  0
 27 32  2  0  0  0  0
 27 33  1  0  0  0  0
 28 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 25 37  1  0  0  0  0
M  END
>  <Mol_ID> (1,466)
1469

>  <Formula> (1,466)
C30H37NO4

>  <MolWeight> (1,466)
475.61908

>  <Cat> (1,466)
S3081

>  <Name> (1,466)
Ulipristal Acetate (CDB 2914)

>  <Synonyms> (1,466)
HRP 2000, RU 44675

>  <Target> (1,466)
Estrogen/progestogen Receptor

>  <Form> (1,466)
free base

>  <CAS> (1,466)
126784-99-4

>  <URL> (1,466)
http://selleckchem.com/products/ulipristal.html

$$$$
spiramycin.cdx
csChFnd80/04182514562D

 59 62  0  0  0  0  0  0  0  0999 V2000
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4871    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,467)
1470

>  <Formula> (1,467)
C43H74N2O14

>  <MolWeight> (1,467)
843.05266

>  <Cat> (1,467)
S4082

>  <Name> (1,467)
Spiramycin

>  <Synonyms> (1,467)
Formacidine

>  <Target> (1,467)
Antibiotics

>  <Form> (1,467)
free base

>  <CAS> (1,467)
8025-81-8

>  <URL> (1,467)
http://selleckchem.com/products/spiramycin.html

$$$$
Methyl-Hesperidin.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (1,468)
1471

>  <Formula> (1,468)
C29H36O15

>  <MolWeight> (1,468)
624.58714

>  <Cat> (1,468)
S2323

>  <Name> (1,468)
Methyl-Hesperidin

>  <Synonyms> (1,468)
N/A

>  <Target> (1,468)
Akt,PKC

>  <Form> (1,468)
free base

>  <CAS> (1,468)
11013-97-1

>  <URL> (1,468)
http://selleckchem.com/products/Methyl-Hesperidin.html

$$$$
SNS-314 Mesylate.cdx
csChFnd80/04182514562D

 33 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,469)
1472

>  <Formula> (1,469)
C19H19ClN6O4S3

>  <MolWeight> (1,469)
527.03996

>  <Cat> (1,469)
S1154

>  <Name> (1,469)
SNS-314

>  <Synonyms> (1,469)
N/A

>  <Target> (1,469)
Aurora Kinase

>  <Form> (1,469)
Mesylate

>  <CAS> (1,469)
1057249-41-8

>  <URL> (1,469)
http://selleckchem.com/products/sns-314-mesylate.html

$$$$
Alogliptin(SYR-322).cdx
csChFnd80/04182514562D

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    1.2124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  3  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  2  0  0  0  0
 10 17  2  0  0  0  0
 11 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 14 19  1  0  0  0  0
  9 15  1  0  0  0  0
  3  9  1  0  0  0  0
 23 25  1  1  0  0  0
M  END
>  <Mol_ID> (1,470)
1473

>  <Formula> (1,470)
C18H21N5O2

>  <MolWeight> (1,470)
339.39164

>  <Cat> (1,470)
S2868

>  <Name> (1,470)
Alogliptin (SYR-322) benzoate

>  <Synonyms> (1,470)
SYR-322

>  <Target> (1,470)
DPP

>  <Form> (1,470)
benzoate

>  <CAS> (1,470)
850649-62-6

>  <URL> (1,470)
http://selleckchem.com/products/alogliptin-syr-322.html

$$$$
Propranolol HCl.cdx
csChFnd80/04182514562D

 20 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2620    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8075    1.7063    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
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  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,471)
1474

>  <Formula> (1,471)
C16H22ClNO2

>  <MolWeight> (1,471)
295.80438

>  <Cat> (1,471)
S4076

>  <Name> (1,471)
Propranolol HCl

>  <Synonyms> (1,471)
AY-64043, ICI-45520, NCS-91523

>  <Target> (1,471)
Adrenergic Receptor

>  <Form> (1,471)
Hydrochloride

>  <CAS> (1,471)
318-98-9

>  <URL> (1,471)
http://selleckchem.com/products/propranolol-hcl.html

$$$$
Alogliptin(SYR-322).cdx
csChFnd80/04182514562D

 25 27  0  0  0  0  0  0  0  0999 V2000
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  3  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  2  0  0  0  0
 10 17  2  0  0  0  0
 11 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 14 19  1  0  0  0  0
  9 15  1  0  0  0  0
  3  9  1  0  0  0  0
 23 25  1  1  0  0  0
M  END
>  <Mol_ID> (1,472)
1475

>  <Formula> (1,472)
C18H21N5O2

>  <MolWeight> (1,472)
339.39164

>  <Cat> (1,472)
S5365

>  <Name> (1,472)
Alogliptin

>  <Synonyms> (1,472)
SYR 322

>  <Target> (1,472)
DPP

>  <Form> (1,472)
Dipeptidyl Peptidase-4

>  <CAS> (1,472)
850649-61-5

>  <URL> (1,472)
http://selleckchem.com/products/alogliptin.html

$$$$
Dichlorphenamide.cdx
csChFnd80/04182514562D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.3951    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6331    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    1.2124    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4009    1.9100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9845    0.5149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    6.0538    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    7.2662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9845    6.7513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4009    5.3562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  2  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  2  0  0  0  0
M  END
>  <Mol_ID> (1,473)
1476

>  <Formula> (1,473)
C6H6Cl2N2O4S2

>  <MolWeight> (1,473)
305.15884

>  <Cat> (1,473)
S2177

>  <Name> (1,473)
Dichlorphenamide

>  <Synonyms> (1,473)
Diclofenamide

>  <Target> (1,473)
Carbonic Anhydrase

>  <Form> (1,473)
Free Base

>  <CAS> (1,473)
120-97-8

>  <URL> (1,473)
http://www.selleckchem.com/products/Dichlorphenamide(Diclofenamide).html

$$$$
Inulin.cdx
csChFnd80/04182514562D

 24 24  0  0  0  0  0  0  0  0999 V2000
    1.3929    8.7354    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.7929    8.7354    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4929    9.9479    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.7929   11.1603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3929   11.1603    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.6929    9.9479    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3929   12.5603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1847   13.2579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3929   10.1354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6638    8.2250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7929    7.3354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5075    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3409    3.9813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.1584    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.6409    1.8269    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.0409    1.8269    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4735    3.1584    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.6409    0.4269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3 12  1  0  0  0  0
 13 14  1  0  0  0  0
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 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 16 23  1  0  0  0  0
A   24
?n?
M  END
>  <Mol_ID> (1,474)
1477

>  <Formula> (1,474)
C12H22O11R

>  <MolWeight> (1,474)
342.29648

>  <Cat> (1,474)
S2609

>  <Name> (1,474)
Inulin

>  <Synonyms> (1,474)
N/A

>  <Target> (1,474)
Others

>  <Form> (1,474)
Free Base

>  <CAS> (1,474)
9005-80-5

>  <URL> (1,474)
http://selleckchem.com/products/inulin.html

$$$$
GSK2636771.cdx
csChFnd80/04182514562D

 31 34  0  0  0  0  0  0  0  0999 V2000
    3.6458    9.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    7.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    7.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    7.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    9.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4152    7.3683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2409    8.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8 10  1  0  0  0  0
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 11 12  1  0  0  0  0
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 14 15  2  0  0  0  0
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 17 12  1  0  0  0  0
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 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
  2 23  1  0  0  0  0
  6 24  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,475)
1478

>  <Formula> (1,475)
C22H22F3N3O3

>  <MolWeight> (1,475)
433.4235896

>  <Cat> (1,475)
S8002

>  <Name> (1,475)
GSK2636771

>  <Synonyms> (1,475)
N/A

>  <Target> (1,475)
PI3K

>  <Form> (1,475)
free base

>  <CAS> (1,475)
1372540-25-4

>  <URL> (1,475)
http://selleckchem.com/products/gsk2636771.html

$$$$
ACY-1215.cdx
csChFnd80/04182514562D

 32 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0991    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9320    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1403    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3485    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5609    1.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1403    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  9 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  9  1  0  0  0  0
 17 20  1  0  0  0  0
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 25 26  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 32  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,476)
1479

>  <Formula> (1,476)
C24H27N5O3

>  <MolWeight> (1,476)
433.50288

>  <Cat> (1,476)
S8001

>  <Name> (1,476)
Ricolinostat (ACY-1215)

>  <Synonyms> (1,476)
Rocilinostat

>  <Target> (1,476)
Apoptosis related,HDAC

>  <Form> (1,476)
free base

>  <CAS> (1,476)
1316214-52-4

>  <URL> (1,476)
http://selleckchem.com/products/rocilinostat-acy-1215.html

$$$$
PQ 401.cdx
csChFnd80/04182514562D

 24 26  0  0  0  0  0  0  0  0999 V2000
    6.0588    4.1953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    4.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    6.2880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6423    4.1953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    0.0002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8517    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6423    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269    2.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154    2.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0020    2.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114    0.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0575    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2670    4.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4794    4.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6919    4.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6919    6.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4794    6.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2670    6.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4794    8.3880    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4794    2.7977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6877    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  5 14  2  0  0  0  0
  9 14  1  0  0  0  0
  6 15  1  0  0  0  0
  4  8  1  0  0  0  0
  1 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 20 22  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,477)
1480

>  <Formula> (1,477)
C18H16ClN3O2

>  <MolWeight> (1,477)
341.79154

>  <Cat> (1,477)
S8003

>  <Name> (1,477)
PQ 401

>  <Synonyms> (1,477)
N/A

>  <Target> (1,477)
IGF-1R

>  <Form> (1,477)
free base

>  <CAS> (1,477)
196868-63-0

>  <URL> (1,477)
http://selleckchem.com/products/pq-401.html

$$$$
IPI-145.cdx
csChFnd80/04182514562D

 30 34  0  0  0  0  0  0  0  0999 V2000
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    2.4249    6.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    6.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    8.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6415    4.3157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6415    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9326    0.1463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8944    1.2790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 14  1  0  0  0  0
  6 19  1  0  0  0  0
 10 20  2  0  0  0  0
 11 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,478)
1481

>  <Formula> (1,478)
C22H17ClN6O

>  <MolWeight> (1,478)
416.86298

>  <Cat> (1,478)
S7028

>  <Name> (1,478)
Duvelisib (IPI-145)

>  <Synonyms> (1,478)
INK1197

>  <Target> (1,478)
PI3K

>  <Form> (1,478)
free base

>  <CAS> (1,478)
1201438-56-3

>  <URL> (1,478)
http://selleckchem.com/products/ipi-145-ink1197.html

$$$$
Birinapant (TL32711).cdx
csChFnd80/04182514562D

 58 63  0  0  0  0  0  0  0  0999 V2000
    0.0000   10.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167   11.5200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291   10.8200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6415   11.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    9.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540   10.8200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415   12.9200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664   11.5200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0664   12.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788   10.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540   13.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913   11.5200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7747   10.9486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7147   11.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0123   13.2092    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6381   12.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5817   14.4882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0658    9.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3972    9.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8314    7.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6704    9.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9538    9.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1006   11.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9641   11.9409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6807   11.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0085    6.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4426    5.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.3796   11.6846    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7741    4.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0652    3.5396    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1251    2.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8275    1.2790    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 10 12  1  0  0  0  0
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M  END
>  <Mol_ID> (1,479)
1482

>  <Formula> (1,479)
C42H56F2N8O6

>  <MolWeight> (1,479)
806.9408464

>  <Cat> (1,479)
S7015

>  <Name> (1,479)
Birinapant (TL32711)

>  <Synonyms> (1,479)
TL32711

>  <Target> (1,479)
Apoptosis related,HIV,IAP

>  <Form> (1,479)
free base

>  <CAS> (1,479)
1260251-31-7

>  <URL> (1,479)
http://selleckchem.com/products/birinapant-tl32711.html

$$$$
Oprozomib (ONX 0912).cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (1,480)
1483

>  <Formula> (1,480)
C25H32N4O7S

>  <MolWeight> (1,480)
532.60918

>  <Cat> (1,480)
S7049

>  <Name> (1,480)
Oprozomib (ONX 0912)

>  <Synonyms> (1,480)
PR-047

>  <Target> (1,480)
Proteasome

>  <Form> (1,480)
free base

>  <CAS> (1,480)
935888-69-0

>  <URL> (1,480)
http://selleckchem.com/products/oprozomib-onx-0912.html

$$$$
VX661.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (1,481)
1484

>  <Formula> (1,481)
C26H27F3N2O6

>  <MolWeight> (1,481)
520.4975896

>  <Cat> (1,481)
S7059

>  <Name> (1,481)
Tezacaftor?(VX-661)

>  <Synonyms> (1,481)
N/A

>  <Target> (1,481)
CFTR

>  <Form> (1,481)
free base

>  <CAS> (1,481)
1152311-62-0

>  <URL> (1,481)
http://selleckchem.com/products/vx-661.html

$$$$
(+)-JQ1.cdx
csChFnd80/04182514562D

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C23H25ClN4O2S

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(+)-JQ1

>  <Synonyms> (1,482)
N/A

>  <Target> (1,482)
Autophagy,Epigenetic Reader Domain,NSD,Target Protein Ligand

>  <Form> (1,482)
free base

>  <CAS> (1,482)
1268524-70-4

>  <URL> (1,482)
http://selleckchem.com/products/jq1.html

$$$$
AMG-517.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (1,483)
1486

>  <Formula> (1,483)
C20H13F3N4O2S

>  <MolWeight> (1,483)
430.4030296

>  <Cat> (1,483)
S7115

>  <Name> (1,483)
AMG-517

>  <Synonyms> (1,483)
N/A

>  <Target> (1,483)
TRP Channel

>  <Form> (1,483)
free base

>  <CAS> (1,483)
659730-32-2

>  <URL> (1,483)
http://selleckchem.com/products/amg-517.html

$$$$
Zebularine.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (1,484)
1487

>  <Formula> (1,484)
C9H12N2O5

>  <MolWeight> (1,484)
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>  <Cat> (1,484)
S7113

>  <Name> (1,484)
Zebularine (NSC 309132)

>  <Synonyms> (1,484)
4-Deoxyuridine

>  <Target> (1,484)
DNA Methyltransferase

>  <Form> (1,484)
free base

>  <CAS> (1,484)
3690-10-6

>  <URL> (1,484)
http://selleckchem.com/products/zebularine.html

$$$$
AZD 2461.cdx
csChFnd80/04182514562D

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1488

>  <Formula> (1,485)
C22H22FN3O3

>  <MolWeight> (1,485)
395.4267832

>  <Cat> (1,485)
S7029

>  <Name> (1,485)
AZD2461

>  <Synonyms> (1,485)
N/A

>  <Target> (1,485)
PARP

>  <Form> (1,485)
free base

>  <CAS> (1,485)
1174043-16-3

>  <URL> (1,485)
http://selleckchem.com/products/azd2461.html

$$$$
Embelin.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (1,486)
1489

>  <Formula> (1,486)
C17H26O4

>  <MolWeight> (1,486)
294.38594

>  <Cat> (1,486)
S7025

>  <Name> (1,486)
Embelin

>  <Synonyms> (1,486)
Embelic Acid, NSC 91874

>  <Target> (1,486)
Antineoplastic and Immunosuppressive Antibiotics,IAP

>  <Form> (1,486)
free base

>  <CAS> (1,486)
550-24-3

>  <URL> (1,486)
http://selleckchem.com/products/embelin.html

$$$$
Bleomycin sulfate.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (1,487)
1490

>  <Formula> (1,487)
C55H85N17O25S4

>  <MolWeight> (1,487)
1512.6223

>  <Cat> (1,487)
S1214

>  <Name> (1,487)
Bleomycin (NSC125066) sulfate

>  <Synonyms> (1,487)
Blenoxane,NSC125066

>  <Target> (1,487)
Antineoplastic and Immunosuppressive Antibiotics,DNA/RNA Synthesis,Selection Antibiotics for Transfected Cell

>  <Form> (1,487)
Sulfate

>  <CAS> (1,487)
9041-93-4

>  <URL> (1,487)
http://www.selleckchem.com/products/Bleomycin-sulfate.html

$$$$
S3003 Dinoprostone.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (1,488)
1491

>  <Formula> (1,488)
C20H32O5

>  <MolWeight> (1,488)
352.46508

>  <Cat> (1,488)
S3003

>  <Name> (1,488)
Prostaglandin E2 (PGE2)

>  <Synonyms> (1,488)
Dinoprostone,Prepidil

>  <Target> (1,488)
PGES,Prostaglandin Receptor

>  <Form> (1,488)
free base

>  <CAS> (1,488)
363-24-6

>  <URL> (1,488)
http://selleckchem.com/products/prostaglandin-e2-cervidil.html

$$$$
Nxy-059.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (1,489)
1492

>  <Formula> (1,489)
C11H13NNa2O7S2

>  <MolWeight> (1,489)
381.33296

>  <Cat> (1,489)
S6002

>  <Name> (1,489)
Disufenton sodium

>  <Synonyms> (1,489)
NXY-059, Cerovive

>  <Target> (1,489)
Others

>  <Form> (1,489)
Disodium salt

>  <CAS> (1,489)
168021-79-2

>  <URL> (1,489)
http://selleckchem.com/products/NXY-059.html

$$$$
untitled.cdx
csChFnd80/04182514562D

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N/A

>  <Target> (1,490)
CFTR

>  <Form> (1,490)
free base

>  <CAS> (1,490)
775304-57-9

>  <URL> (1,490)
http://selleckchem.com/products/PTC124.html

$$$$
untitled.cdx
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1494

>  <Formula> (1,491)
C19H12F4N4O2

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404.3177928

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S6005

>  <Name> (1,491)
VX-702

>  <Synonyms> (1,491)
N/A

>  <Target> (1,491)
p38 MAPK

>  <Form> (1,491)
free base

>  <CAS> (1,491)
745833-23-2

>  <URL> (1,491)
http://selleckchem.com/products/VX-702.html

$$$$
NLG-919.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (1,492)
1495

>  <Formula> (1,492)
C18H22N2O

>  <MolWeight> (1,492)
282.38008

>  <Cat> (1,492)
S7111

>  <Name> (1,492)
IDO-IN-2

>  <Synonyms> (1,492)
RG 6078, NLG-919 analogue, GDC-0919 analogue

>  <Target> (1,492)
IDO/TDO

>  <Form> (1,492)
free base

>  <CAS> (1,492)
1402836-58-1

>  <URL> (1,492)
http://selleckchem.com/products/nlg919.html

$$$$
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>  <Mol_ID> (1,493)
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>  <Formula> (1,493)
C25H34N6O3S

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GDC-0152

>  <Synonyms> (1,493)
N/A

>  <Target> (1,493)
IAP

>  <Form> (1,493)
free base

>  <CAS> (1,493)
873652-48-3

>  <URL> (1,493)
http://selleckchem.com/products/gdc-0152.html

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M  END
>  <Mol_ID> (1,494)
1497

>  <Formula> (1,494)
C15H27N5O5

>  <MolWeight> (1,494)
357.40538

>  <Cat> (1,494)
S7379

>  <Name> (1,494)
E-64

>  <Synonyms> (1,494)
N/A

>  <Target> (1,494)
Apoptosis related,Cathepsin B,Cysteine Protease,Parasite

>  <Form> (1,494)
free base

>  <CAS> (1,494)
66701-25-5

>  <URL> (1,494)
http://selleckchem.com/products/e-64.html

$$$$
CPI-169.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (1,495)
1498

>  <Formula> (1,495)
C27H36N4O5S

>  <MolWeight> (1,495)
528.66354

>  <Cat> (1,495)
S7616

>  <Name> (1,495)
CPI-169

>  <Synonyms> (1,495)
N/A

>  <Target> (1,495)
EZH1/2,Histone Methyltransferase

>  <Form> (1,495)
free base

>  <CAS> (1,495)
1450655-76-1

>  <URL> (1,495)
http://selleckchem.com/products/cpi-169.html

$$$$
BI-847325.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (1,496)
1499

>  <Formula> (1,496)
C29H28N4O2

>  <MolWeight> (1,496)
464.55822

>  <Cat> (1,496)
S7843

>  <Name> (1,496)
BI-847325

>  <Synonyms> (1,496)
N/A

>  <Target> (1,496)
Aurora Kinase,MEK

>  <Form> (1,496)
free base

>  <CAS> (1,496)
1207293-36-4

>  <URL> (1,496)
http://selleckchem.com/products/bi-847325.html

$$$$
Xanthohumol.cdx
csChFnd80/04182514562D

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M  CFW   8 B_NG_STER 2
M  END
>  <Mol_ID> (1,497)
1500

>  <Formula> (1,497)
C21H22O5

>  <MolWeight> (1,497)
354.39638

>  <Cat> (1,497)
S7889

>  <Name> (1,497)
Xanthohumol

>  <Synonyms> (1,497)
N/A

>  <Target> (1,497)
Acyltransferase,Apoptosis related,CMV,COX

>  <Form> (1,497)
free base

>  <CAS> (1,497)
6754-58-1

>  <URL> (1,497)
http://selleckchem.com/products/xanthohumol.html

$$$$
AZD3839.cdx
csChFnd80/04182514562D

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1227163-84-9

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http://selleckchem.com/products/azd3839.html

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free base

>  <CAS> (1,499)
1168091-68-6

>  <URL> (1,499)
http://selleckchem.com/products/gdc-0623.html

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free base

>  <CAS> (1,500)
1627494-13-6

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>  <Formula> (1,501)
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1474034-05-3

>  <URL> (1,501)
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M  END
>  <Mol_ID> (1,502)
1505

>  <Formula> (1,502)
C11H13BrFN7O4S

>  <MolWeight> (1,502)
438.2328232

>  <Cat> (1,502)
S7910

>  <Name> (1,502)
Epacadostat (INCB024360)

>  <Synonyms> (1,502)
N/A

>  <Target> (1,502)
IDO/TDO

>  <Form> (1,502)
free base

>  <CAS> (1,502)
1204669-58-8

>  <URL> (1,502)
http://selleckchem.com/products/epacadostat-incb024360.html

$$$$
BQ-123.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (1,503)
1506

>  <Formula> (1,503)
C31H42N6O7

>  <MolWeight> (1,503)
610.70118

>  <Cat> (1,503)
S7883

>  <Name> (1,503)
BQ-123

>  <Synonyms> (1,503)
N/A

>  <Target> (1,503)
Endothelin Receptor

>  <Form> (1,503)
free base

>  <CAS> (1,503)
136553-81-6

>  <URL> (1,503)
http://selleckchem.com/products/bq-123.html

$$$$
Oltipraz.cdx
csChFnd80/04182514562D

 13 14  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,504)
1507

>  <Formula> (1,504)
C8H6N2S3

>  <MolWeight> (1,504)
226.34164

>  <Cat> (1,504)
S7864

>  <Name> (1,504)
Oltipraz

>  <Synonyms> (1,504)
N/A

>  <Target> (1,504)
Nrf2

>  <Form> (1,504)
free base

>  <CAS> (1,504)
64224-21-1

>  <URL> (1,504)
http://selleckchem.com/products/oltipraz.html

$$$$
Bromodeoxyuridine.cdx
csChFnd80/04182514562D

 17 18  0  0  0  0  0  0  0  0999 V2000
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M  CFW   0 BOND_GSTEREO 5
M  END
>  <Mol_ID> (1,505)
1508

>  <Formula> (1,505)
C9H11BrN2O5

>  <MolWeight> (1,505)
307.09804

>  <Cat> (1,505)
S7918

>  <Name> (1,505)
Bromodeoxyuridine (BrdU)

>  <Synonyms> (1,505)
5-Bromo-2'-deoxyuridine, BUdR

>  <Target> (1,505)
DNA/RNA Synthesis

>  <Form> (1,505)
free base

>  <CAS> (1,505)
59-14-3

>  <URL> (1,505)
http://selleckchem.com/products/bromodeoxyuridine-brdu.html

$$$$
TUDC (tauroursodeoxycholate).cdx
csChFnd80/04182514562D

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>  <Mol_ID> (1,506)
1509

>  <Formula> (1,506)
C26H44NNaO6S

>  <MolWeight> (1,506)
521.68543

>  <Cat> (1,506)
S7896

>  <Name> (1,506)
Sodium Tauroursodeoxycholate (TUDC)

>  <Synonyms> (1,506)
N/A

>  <Target> (1,506)
Anti-infection

>  <Form> (1,506)
sodium salt

>  <CAS> (1,506)
35807-85-3

>  <URL> (1,506)
http://selleckchem.com/products/sodium-tauroursodeoxycholate-tudc.html

$$$$
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PI3K

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free base

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1282512-48-4

>  <URL> (1,507)
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>  <Target> (1,508)
EZH1/2,Histone Methyltransferase

>  <Form> (1,508)
free base

>  <CAS> (1,508)
1802175-06-9

>  <URL> (1,508)
http://selleckchem.com/products/cpi-360.html

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>  <Name> (1,509)
Monomethyl auristatin E (MMAE)

>  <Synonyms> (1,509)
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>  <Target> (1,509)
ADC Cytotoxin,Microtubule Associated

>  <Form> (1,509)
free base

>  <CAS> (1,509)
474645-27-7

>  <URL> (1,509)
http://selleckchem.com/products/monomethyl-auristatin-e-mmae.html

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C20H18FNO4

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>  <Name> (1,510)
Vidofludimus

>  <Synonyms> (1,510)
SC12267, 4SC-101

>  <Target> (1,510)
COVID-19,Dehydrogenase

>  <Form> (1,510)
free base

>  <CAS> (1,510)
717824-30-1

>  <URL> (1,510)
http://selleckchem.com/products/vidofludimus.html

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csChFnd80/04182514562D

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C24H16F3NO4

>  <MolWeight> (1,511)
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>  <Cat> (1,511)
S7922

>  <Name> (1,511)
Tiplaxtinin (PAI-039)

>  <Synonyms> (1,511)
N/A

>  <Target> (1,511)
PAI-1

>  <Form> (1,511)
free base

>  <CAS> (1,511)
393105-53-8

>  <URL> (1,511)
http://selleckchem.com/products/tiplaxtinin-pai-039.html

$$$$
SB239063.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (1,512)
1515

>  <Formula> (1,512)
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>  <Synonyms> (1,512)
N/A

>  <Target> (1,512)
p38 MAPK

>  <Form> (1,512)
free base

>  <CAS> (1,512)
193551-21-2

>  <URL> (1,512)
http://selleckchem.com/products/sb239063.html

$$$$
AZD6738.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (1,513)
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Ceralasertib (AZD6738)

>  <Synonyms> (1,513)
N/A

>  <Target> (1,513)
ATM/ATR

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free base

>  <CAS> (1,513)
1352226-88-0

>  <URL> (1,513)
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>  <Formula> (1,514)
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>  <Synonyms> (1,514)
N/A

>  <Target> (1,514)
Prostaglandin Receptor

>  <Form> (1,514)
free base

>  <CAS> (1,514)
1078166-57-0

>  <URL> (1,514)
http://selleckchem.com/products/pf-04418948.html

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>  <Formula> (1,515)
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>  <MolWeight> (1,515)
296.32054

>  <Cat> (1,515)
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>  <Synonyms> (1,515)
N/A

>  <Target> (1,515)
FGFR,PDGFR,VEGFR

>  <Form> (1,515)
free base

>  <CAS> (1,515)
215543-92-3

>  <URL> (1,515)
http://selleckchem.com/products/su5402.html

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csChFnd80/04182514562D

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>  <Formula> (1,516)
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474.18842

>  <Cat> (1,516)
S7968

>  <Name> (1,516)
P7C3

>  <Synonyms> (1,516)
N/A

>  <Target> (1,516)
NAMPT

>  <Form> (1,516)
free base

>  <CAS> (1,516)
301353-96-8

>  <URL> (1,516)
http://selleckchem.com/products/p7c3.html

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ONC201.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (1,517)
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>  <Formula> (1,517)
C24H26N4O

>  <MolWeight> (1,517)
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>  <Cat> (1,517)
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>  <Name> (1,517)
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>  <Synonyms> (1,517)
ONC201

>  <Target> (1,517)
Akt,Apoptosis related,ERK,TNF-alpha

>  <Form> (1,517)
free base

>  <CAS> (1,517)
1616632-77-9

>  <URL> (1,517)
http://selleckchem.com/products/tic-10.html

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>  <Target> (1,518)
PI3K

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free base

>  <CAS> (1,518)
1608125-21-8

>  <URL> (1,518)
http://selleckchem.com/products/amg319.html

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csChFnd80/04182514562D

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    4.8483    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6359    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    3.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0607    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3397    2.9306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2765    3.9710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5765    5.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2071    4.8923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6688    3.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4917    4.9573    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8841    4.8109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7069    5.9435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0993    5.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7993    4.5848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1687    4.8758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3150    6.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0361    6.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5275    6.9682    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   18.7399    6.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5275    8.3682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1375    7.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9223    6.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  3  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 10  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 19  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 18 27  2  0  0  0  0
 16 28  1  6  0  0  0
M  END
>  <Mol_ID> (1,519)
1522

>  <Formula> (1,519)
C19H19ClN6O2

>  <MolWeight> (1,519)
398.84616

>  <Cat> (1,519)
S7559

>  <Name> (1,519)
Darolutamide (ODM-201)

>  <Synonyms> (1,519)
BAY-1841788

>  <Target> (1,519)
Androgen Receptor

>  <Form> (1,519)
free base

>  <CAS> (1,519)
1297538-32-9

>  <URL> (1,519)
http://selleckchem.com/products/odm-201.html

$$$$
S3944 Valproic acid.cdx
csChFnd80/04182514562D

 10  9  0  0  0  0  0  0  0  0999 V2000
    2.1078    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7946    1.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7946    3.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7037    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1985    1.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1985    3.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8990    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8990    4.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,520)
1523

>  <Formula> (1,520)
C8H16O2

>  <MolWeight> (1,520)
144.21144

>  <Cat> (1,520)
S3944

>  <Name> (1,520)
Valproic acid (VPA)

>  <Synonyms> (1,520)
2-Propylvaleric Acid, Valproate

>  <Target> (1,520)
Autophagy,HDAC,Mitophagy,Notch,PGC-1¦Á

>  <Form> (1,520)
free base

>  <CAS> (1,520)
99-66-1

>  <URL> (1,520)
http://selleckchem.com/products/valproic-acid.html

$$$$
S3756 Methyl salicylate.cdx
csChFnd80/04182514562D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4046    2.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6037    2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1786    2.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4046    4.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5868    0.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8161    2.7953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1702    0.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1956    4.9155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6204    4.9194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3931    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,521)
1524

>  <Formula> (1,521)
C8H8O3

>  <MolWeight> (1,521)
152.14732

>  <Cat> (1,521)
S3756

>  <Name> (1,521)
Methyl salicylate

>  <Synonyms> (1,521)
2-Carbomethoxyphenol, Betula oil, Gaultheria oil, Methyl 2-hydroxybenzoate, Natural wintergreen oil

>  <Target> (1,521)
TRP Channel

>  <Form> (1,521)
free base

>  <CAS> (1,521)
119-36-8

>  <URL> (1,521)
http://selleckchem.com/products/methyl-salicylate.html

$$$$
S3788 Carvacrol.cdx
csChFnd80/04182514562D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.2000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8002    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8002    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9002    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  2  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  5  8  1  0  0  0  0
  1 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,522)
1525

>  <Formula> (1,522)
C10H14O

>  <MolWeight> (1,522)
150.21756

>  <Cat> (1,522)
S3788

>  <Name> (1,522)
Carvacrol

>  <Synonyms> (1,522)
cymophenol

>  <Target> (1,522)
AChR

>  <Form> (1,522)
free base

>  <CAS> (1,522)
499-75-2

>  <URL> (1,522)
http://selleckchem.com/products/carvacrol.html

$$$$
S3853 Perillyl alcohol.cdx
csChFnd80/04182514562D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4227    2.0938    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4299    3.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    1.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6467    4.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8543    2.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8615    3.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0718    4.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2842    3.4781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,523)
1526

>  <Formula> (1,523)
C10H16O

>  <MolWeight> (1,523)
152.23344

>  <Cat> (1,523)
S3853

>  <Name> (1,523)
Perillyl alcohol

>  <Synonyms> (1,523)
Perilla alcohol, Isocarveol

>  <Target> (1,523)
Ras

>  <Form> (1,523)
free base

>  <CAS> (1,523)
536-59-4

>  <URL> (1,523)
http://selleckchem.com/products/perillyl-alcohol.html

$$$$
S3860 Allicin.cdx
csChFnd80/04182514562D

  9  8  0  0  0  0  0  0  0  0999 V2000
    3.7322    0.8980    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    4.8638    0.1715    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5105    0.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7322    2.2836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1432    0.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2619    0.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3278    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5877    0.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <Mol_ID> (1,524)
1527

>  <Formula> (1,524)
C6H10OS2

>  <MolWeight> (1,524)
162.273

>  <Cat> (1,524)
S3860

>  <Name> (1,524)
Allicin

>  <Synonyms> (1,524)
diallyl thiosulfinate

>  <Target> (1,524)
Fungal

>  <Form> (1,524)
free base

>  <CAS> (1,524)
539-86-6

>  <URL> (1,524)
http://selleckchem.com/products/allicin.html

$$$$
HMPL-504(AZD6094, Volitinib).cdx
csChFnd80/04182514562D

 26 30  0  0  0  0  0  0  0  0999 V2000
    3.4240    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1803    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0032    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1803    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6114    3.8595    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6249    4.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9761    4.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9129    3.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2823    3.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7149    4.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7781    5.7721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4087    5.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9939    5.3011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8475    6.6935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4781    6.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.4810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1325    5.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  2  0  0  0  0
 16 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 17  1  0  0  0  0
 10 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 10  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,525)
1528

>  <Formula> (1,525)
C17H15N9

>  <MolWeight> (1,525)
345.3613

>  <Cat> (1,525)
S7674

>  <Name> (1,525)
Savolitinib (AZD6094)

>  <Synonyms> (1,525)
HMPL-504, Volitinib

>  <Target> (1,525)
c-Met

>  <Form> (1,525)
free base

>  <CAS> (1,525)
1313725-88-0

>  <URL> (1,525)
http://selleckchem.com/products/hmpl-504-azd6094-volitinib.html

$$$$
S3813 Bakuchiol.cdx
csChFnd80/04182514562D

 19 19  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4795    2.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    2.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9042    2.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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Bakuchiol

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(S)-(+)-Bakuchiol

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Immunology & Inflammation related

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free base

>  <CAS> (1,526)
10309-37-2

>  <URL> (1,526)
http://selleckchem.com/products/bakuchiol.html

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AZD1080.cdx
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AZD1080

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GSK-3

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free base

>  <CAS> (1,527)
612487-72-6

>  <URL> (1,527)
http://selleckchem.com/products/azd1080.html

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>  <Name> (1,528)
AZD3514

>  <Synonyms> (1,528)
N/A

>  <Target> (1,528)
Androgen Receptor

>  <Form> (1,528)
free base

>  <CAS> (1,528)
1240299-33-5

>  <URL> (1,528)
http://selleckchem.com/products/azd3514.html

$$$$
PD123319.cdx
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>  <Target> (1,529)
Angiotensin Receptor

>  <Form> (1,529)
free base

>  <CAS> (1,529)
130663-39-7

>  <URL> (1,529)
http://selleckchem.com/products/pd123319.html

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   10.6204    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8286    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5750    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
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  6 11  1  0  0  0  0
  5 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
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 23 24  1  0  0  0  0
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 25 20  1  0  0  0  0
 21 26  1  0  0  0  0
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M  END
>  <Mol_ID> (1,530)
1533

>  <Formula> (1,530)
C17H15BrF2N4O3

>  <MolWeight> (1,530)
441.2268064

>  <Cat> (1,530)
S7007

>  <Name> (1,530)
Binimetinib (MEK162)

>  <Synonyms> (1,530)
ARRY-162,ARRY-438162

>  <Target> (1,530)
Apoptosis related,Autophagy,MEK

>  <Form> (1,530)
free base

>  <CAS> (1,530)
606143-89-9

>  <URL> (1,530)
http://selleckchem.com/products/mek162.html

$$$$
brefeldin A.cdx
csChFnd80/04182514562D

 22 23  0  0  0  0  0  0  0  0999 V2000
    3.5129    3.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16 12  1  0  0  0  0
  3 17  1  1  0  0  0
  5 18  2  0  0  0  0
 12 19  1  1  0  0  0
 10 20  1  6  0  0  0
 15 21  1  6  0  0  0
 11 22  1  6  0  0  0
M  END
>  <Mol_ID> (1,531)
1534

>  <Formula> (1,531)
C16H24O4

>  <MolWeight> (1,531)
280.35936

>  <Cat> (1,531)
S7046

>  <Name> (1,531)
Brefeldin A

>  <Synonyms> (1,531)
BFA, Cyanein, Decumbin

>  <Target> (1,531)
Antibiotics,Apoptosis related,ATPase,Autophagy,CRISPR/Cas9,Mitophagy

>  <Form> (1,531)
free base

>  <CAS> (1,531)
20350-15-6

>  <URL> (1,531)
http://selleckchem.com/products/brefeldin-a.html

$$$$
T0901317.cdx
csChFnd80/04182514562D

 31 32  0  0  0  0  0  0  0  0999 V2000
    0.0388    4.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1926    2.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    2.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4627    4.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2701    4.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6898    4.8551    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,532)
1535

>  <Formula> (1,532)
C17H12F9NO3S

>  <MolWeight> (1,532)
481.3327088

>  <Cat> (1,532)
S7076

>  <Name> (1,532)
T0901317

>  <Synonyms> (1,532)
N/A

>  <Target> (1,532)
Apoptosis related,FXR,Liver X Receptor,ROR

>  <Form> (1,532)
free base

>  <CAS> (1,532)
293754-55-9

>  <URL> (1,532)
http://selleckchem.com/products/t0901317.html

$$$$
GSK525762 (I-BET-762).cdx
csChFnd80/04182514562D

 30 33  0  0  0  0  0  0  0  0999 V2000
    5.9828    8.5482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,533)
1536

>  <Formula> (1,533)
C22H22ClN5O2

>  <MolWeight> (1,533)
423.89538

>  <Cat> (1,533)
S7189

>  <Name> (1,533)
Molibresib (I-BET-762)

>  <Synonyms> (1,533)
GSK525762, GSK525762A

>  <Target> (1,533)
Epigenetic Reader Domain

>  <Form> (1,533)
free base

>  <CAS> (1,533)
1260907-17-2

>  <URL> (1,533)
http://selleckchem.com/products/i-bet-762.html

$$$$
BIO (6-bromoindirubin-3-oxime).cdx
csChFnd80/04182514562D

 22 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,534)
1537

>  <Formula> (1,534)
C16H10BrN3O2

>  <MolWeight> (1,534)
356.1735

>  <Cat> (1,534)
S7198

>  <Name> (1,534)
BIO

>  <Synonyms> (1,534)
GSK-3 Inhibitor IX, 6-bromoindirubin-3-oxime, 6-Bromoindirubin-3'-oxime, MLS 2052

>  <Target> (1,534)
Apoptosis related,CDK,GSK-3,JAK

>  <Form> (1,534)
free base

>  <CAS> (1,534)
667463-62-9

>  <URL> (1,534)
http://selleckchem.com/products/bio.html

$$$$
AZD2858.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (1,535)
1538

>  <Formula> (1,535)
C21H23N7O3S

>  <MolWeight> (1,535)
453.51742

>  <Cat> (1,535)
S7253

>  <Name> (1,535)
AZD2858

>  <Synonyms> (1,535)
N/A

>  <Target> (1,535)
GSK-3

>  <Form> (1,535)
free base

>  <CAS> (1,535)
486424-20-8

>  <URL> (1,535)
http://selleckchem.com/products/azd2858.html

$$$$
¦Â-Lapachone (ARQ-501).cdx
csChFnd80/04182514562D

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>  <Mol_ID> (1,536)
1539

>  <Formula> (1,536)
C15H14O3

>  <MolWeight> (1,536)
242.26986

>  <Cat> (1,536)
S7261

>  <Name> (1,536)
Beta-Lapachone

>  <Synonyms> (1,536)
¦Â-Lapachone, ARQ-501

>  <Target> (1,536)
Topoisomerase

>  <Form> (1,536)
free base

>  <CAS> (1,536)
4707-32-8

>  <URL> (1,536)
http://selleckchem.com/products/beta-lapachone.html

$$$$
AZD1981.cdx
csChFnd80/04182514562D

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>  <Formula> (1,537)
C19H17ClN2O3S

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388.86788

>  <Cat> (1,537)
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>  <Name> (1,537)
AZD1981

>  <Synonyms> (1,537)
N/A

>  <Target> (1,537)
GPR

>  <Form> (1,537)
free base

>  <CAS> (1,537)
802904-66-1

>  <URL> (1,537)
http://selleckchem.com/products/azd1981.html

$$$$
CO-1686(AVL-301).cdx
csChFnd80/04182514562D

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Rociletinib (CO-1686)

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AVL-301

>  <Target> (1,538)
EGFR

>  <Form> (1,538)
free base

>  <CAS> (1,538)
1374640-70-6

>  <URL> (1,538)
http://selleckchem.com/products/co-1686.html

$$$$
KPT-185.cdx
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M  END
>  <Mol_ID> (1,539)
1542

>  <Formula> (1,539)
C16H16F3N3O3

>  <MolWeight> (1,539)
355.3117496

>  <Cat> (1,539)
S7125

>  <Name> (1,539)
KPT-185

>  <Synonyms> (1,539)
N/A

>  <Target> (1,539)
CRM1

>  <Form> (1,539)
free base

>  <CAS> (1,539)
1333151-73-7

>  <URL> (1,539)
http://selleckchem.com/products/kpt-185.html

$$$$
Aceclidine Hydrochloride.cdx
csChFnd80/04182514562D

 14 14  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,540)
1543

>  <Formula> (1,540)
C9H16ClNO2

>  <MolWeight> (1,540)
205.68184

>  <Cat> (1,540)
S4301

>  <Name> (1,540)
(R)-(+)-Atenolol HCl

>  <Synonyms> (1,540)
N/A

>  <Target> (1,540)
Adrenergic Receptor

>  <Form> (1,540)
Hydrochloride

>  <CAS> (1,540)
56715-13-0

>  <URL> (1,540)
http://selleckchem.com/products/atenolol.html

$$$$
aminacrine.cdx
csChFnd80/04182514562D

 15 17  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,541)
1544

>  <Formula> (1,541)
C13H10N2

>  <MolWeight> (1,541)
194.2319

>  <Cat> (1,541)
S4303

>  <Name> (1,541)
9-Aminoacridine

>  <Synonyms> (1,541)
Aminacrine

>  <Target> (1,541)
Anti-infection

>  <Form> (1,541)
free base

>  <CAS> (1,541)
90-45-9

>  <URL> (1,541)
http://www.selleckchem.com/products/9-aminoacridine.html

$$$$
bendroflumethiazide.cdx
csChFnd80/04182514562D

 27 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,542)
1545

>  <Formula> (1,542)
C15H14F3N3O4S2

>  <MolWeight> (1,542)
421.4145696

>  <Cat> (1,542)
S4387

>  <Name> (1,542)
Bendroflumethiazide

>  <Synonyms> (1,542)
Bendrofluazide

>  <Target> (1,542)
Others

>  <Form> (1,542)
sulfonamide 

>  <CAS> (1,542)
73-48-3

>  <URL> (1,542)
http://selleckchem.com/products/bendroflumethiazide.html

$$$$
Carbenoxolone disodiuM.cdx
csChFnd80/04182514562D

 45 47  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,543)
1546

>  <Formula> (1,543)
C34H48Na2O7

>  <MolWeight> (1,543)
614.72026

>  <Cat> (1,543)
S4368

>  <Name> (1,543)
Carbenoxolone Sodium

>  <Synonyms> (1,543)
N/A

>  <Target> (1,543)
Others

>  <Form> (1,543)
disodiuM

>  <CAS> (1,543)
7421-40-1

>  <URL> (1,543)
http://www.selleckchem.com/products/carbenoxolone-sodium.html

$$$$
DicycloMine Hydrochloride.cdx
csChFnd80/04182514562D

 23 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    5.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4844    2.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2413    0.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3138    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6294    0.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8725    1.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8725    3.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1880    3.1785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6294    5.0361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2605    4.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5761    3.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6485    4.4995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4054    5.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0898    6.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9641    4.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0366    4.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9523    0.0620    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,544)
1547

>  <Formula> (1,544)
C19H36ClNO2

>  <MolWeight> (1,544)
345.94764

>  <Cat> (1,544)
S4373

>  <Name> (1,544)
Dicyclomine HCl

>  <Synonyms> (1,544)
Dicycloverine HCl

>  <Target> (1,544)
Others

>  <Form> (1,544)
Hydrochloride

>  <CAS> (1,544)
67-92-5

>  <URL> (1,544)
http://www.selleckchem.com/products/dicyclomine-hcl.html

$$$$
disopyramide phosphate.cdx
csChFnd80/04182514562D

 30 30  0  0  0  0  0  0  0  0999 V2000
    4.2000    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9876    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9876    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9876    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    2.9876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    1.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    1.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    0.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9196    2.4827    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.9196    1.0827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5196    2.4827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9196    3.8827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3196    2.4827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  2  0  0  0  0
M  END
>  <Mol_ID> (1,545)
1548

>  <Formula> (1,545)
C21H32N3O5P

>  <MolWeight> (1,545)
437.469641

>  <Cat> (1,545)
S4322

>  <Name> (1,545)
Disopyramide Phosphate

>  <Synonyms> (1,545)
N/A

>  <Target> (1,545)
Others

>  <Form> (1,545)
phosphate

>  <CAS> (1,545)
22059-60-5

>  <URL> (1,545)
http://www.selleckchem.com/products/disopyramide-phosphate.html

$$$$
fosfomycin tromethamine .cdx
csChFnd80/04182514562D

 16 15  0  0  0  0  0  0  0  0999 V2000
    1.9124    3.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.6139    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6124    2.6139    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8249    1.9139    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    1.2139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    0.7015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5249    3.1263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3100    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5225    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9313    2.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8312    0.7844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3100    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5225    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5225    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4525    3.6587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  1  1  1  0  0  0
  3  4  1  0  0  0  0
  2  5  1  1  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 11 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,546)
1549

>  <Formula> (1,546)
C7H18NO7P

>  <MolWeight> (1,546)
259.194081

>  <Cat> (1,546)
S4385

>  <Name> (1,546)
Fosfomycin Tromethamine

>  <Synonyms> (1,546)
Phosphomycin Tromethamine, Phosphonomycin Tromethamine

>  <Target> (1,546)
Others

>  <Form> (1,546)
tromethamine

>  <CAS> (1,546)
78964-85-9

>  <URL> (1,546)
http://www.selleckchem.com/products/fosfomycin-tromethamine.html

$$$$
IMipraMine hydrochloride.cdx
csChFnd80/04182514562D

 22 23  0  0  0  0  0  0  0  0999 V2000
    5.4322    5.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4322    3.8063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5268    2.9334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8917    3.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4991    4.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8917    5.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5268    6.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3181    7.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0149    7.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9203    7.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1290    5.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1141    1.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0663    0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4312    0.8808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8439    2.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4422    2.8163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0899    3.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.1887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7352    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  1  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  1  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  4  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,547)
1550

>  <Formula> (1,547)
C19H25ClN2

>  <MolWeight> (1,547)
316.8682

>  <Cat> (1,547)
S4377

>  <Name> (1,547)
Imipramine HCl

>  <Synonyms> (1,547)
Melipramine HCl,G 22355

>  <Target> (1,547)
5-HT Receptor,Serotonin Transporter

>  <Form> (1,547)
hydrochloride

>  <CAS> (1,547)
113-52-0

>  <URL> (1,547)
http://www.selleckchem.com/products/imipramine-hcl.html

$$$$
metaraminol bitartrate.cdx
csChFnd80/04182514562D

 22 21  0  0  0  0  0  0  0  0999 V2000
    3.6458    6.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    7.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    8.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    8.4073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0706    7.7073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2831    8.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    9.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    6.3073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6917    2.1024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9041    1.4024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1165    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3290    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1165    3.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2626    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6917    3.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9041    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  1  0  0  0
  9 12  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 13 19  1  0  0  0  0
 13 20  2  0  0  0  0
 14 21  1  6  0  0  0
 15 22  1  6  0  0  0
M  END
>  <Mol_ID> (1,548)
1551

>  <Formula> (1,548)
C13H19NO8

>  <MolWeight> (1,548)
317.29186

>  <Cat> (1,548)
S4336

>  <Name> (1,548)
Metaraminol Bitartrate

>  <Synonyms> (1,548)
Metaradrine Bitartrate

>  <Target> (1,548)
Others

>  <Form> (1,548)
bitartrate

>  <CAS> (1,548)
33402-03-8

>  <URL> (1,548)
http://www.selleckchem.com/products/metaraminol-bitartrate.html

$$$$
Misoprostol.cdx
csChFnd80/04182514562D

 27 27  0  0  0  0  0  0  0  0999 V2000
    0.9987    4.8916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0095    3.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6380    2.6552    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0122    2.8728    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2311    4.2550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7873    6.2735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0022    1.8828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4801    4.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6523    4.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8648    4.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0772    4.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2896    4.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5021    4.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7145    4.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9269    4.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1394    4.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7145    6.2221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3545    2.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3444    1.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6967    1.6176    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.6867    0.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0390    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3812    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1051    2.8864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8436    2.4206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  1  0  0  0
  5  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  2  0  0  0  0
  8 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,549)
1552

>  <Formula> (1,549)
C22H38O5

>  <MolWeight> (1,549)
382.53412

>  <Cat> (1,549)
S4415

>  <Name> (1,549)
Misoprostol

>  <Synonyms> (1,549)
SC-29333

>  <Target> (1,549)
PGES,Prostaglandin Receptor

>  <Form> (1,549)
Prostaglandin E1

>  <CAS> (1,549)
59122-46-2

>  <URL> (1,549)
http://selleckchem.com/products/misoprostol.html

$$$$
pentoxifylline.cdx
csChFnd80/04182514562D

 20 21  0  0  0  0  0  0  0  0999 V2000
    7.2746    3.5073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0440    1.6683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8698    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0440    3.9414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4767    5.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    5.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  2  0  0  0  0
  2 12  2  0  0  0  0
  3 13  1  0  0  0  0
  1 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
>  <Mol_ID> (1,550)
1553

>  <Formula> (1,550)
C13H18N4O3

>  <MolWeight> (1,550)
278.30702

>  <Cat> (1,550)
S4345

>  <Name> (1,550)
Pentoxifylline

>  <Synonyms> (1,550)
N/A

>  <Target> (1,550)
PDE

>  <Form> (1,550)
Free Base

>  <CAS> (1,550)
6493-05-6

>  <URL> (1,550)
http://www.selleckchem.com/products/pentoxifylline.html

$$$$
pimozide.cdx
csChFnd80/04182514562D

 34 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9393    2.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3033    3.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7290    4.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8004    5.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4487    5.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0393    4.9683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8927    6.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5309    6.6784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    7.3019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2477    4.2707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2296    2.8644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4489    2.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6711    2.8505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6692    4.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4592    4.9597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8794    2.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0835    2.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3028    2.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4970    2.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4970    4.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7211    2.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6982    0.7075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9183    0.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1293    0.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1349    2.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9237    2.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3377    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.7372    4.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7355    6.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5302    7.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3105    6.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3078    4.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5302    8.4060    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  2  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
 21 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 21  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,551)
1554

>  <Formula> (1,551)
C28H29F2N3O

>  <MolWeight> (1,551)
461.5461664

>  <Cat> (1,551)
S4358

>  <Name> (1,551)
Pimozide

>  <Synonyms> (1,551)
Orap, R6238

>  <Target> (1,551)
5-HT Receptor,Adrenergic Receptor,Dopamine Receptor,STAT

>  <Form> (1,551)
Free Base

>  <CAS> (1,551)
2062-78-4

>  <URL> (1,551)
http://www.selleckchem.com/products/pimozide.html

$$$$
tacrine hydrochlorid.cdx
csChFnd80/04182514562D

 16 17  0  0  0  0  0  0  0  0999 V2000
    7.2758    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0616    2.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8509    0.7030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0639    0.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367    2.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4260    0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390    0.0020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0011    0.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2141    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6356    4.1971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0157    4.3332    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
  7 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,552)
1555

>  <Formula> (1,552)
C13H15ClN2

>  <MolWeight> (1,552)
234.7246

>  <Cat> (1,552)
S4357

>  <Name> (1,552)
Tacrine HCl

>  <Synonyms> (1,552)
N/A

>  <Target> (1,552)
AChR

>  <Form> (1,552)
hydrochlorid

>  <CAS> (1,552)
1684-40-8

>  <URL> (1,552)
http://www.selleckchem.com/products/tacrine-hcl.html

$$$$
terfenadine.cdx
csChFnd80/04182514562D

 35 38  0  0  0  0  0  0  0  0999 V2000
    3.5000    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    1.7751    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.2000    1.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    0.5627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9000    0.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3000    0.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0000    1.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3000    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9000    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4000    1.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4000    3.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4000    0.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8000    1.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 24  1  0  0  0  0
 23 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,553)
1556

>  <Formula> (1,553)
C32H41NO2

>  <MolWeight> (1,553)
471.67344

>  <Cat> (1,553)
S4353

>  <Name> (1,553)
Terfenadine

>  <Synonyms> (1,553)
N/A

>  <Target> (1,553)
Calcium Channel,Caspase,Histamine Receptor,NCX,Potassium Channel

>  <Form> (1,553)
Free Base

>  <CAS> (1,553)
50679-08-8

>  <URL> (1,553)
http://www.selleckchem.com/products/terfenadine.html

$$$$
Thioridazine hydrochloride.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (1,554)
1557

>  <Formula> (1,554)
C21H27ClN2S2

>  <MolWeight> (1,554)
407.03548

>  <Cat> (1,554)
S5563

>  <Name> (1,554)
Thioridazine hydrochloride

>  <Synonyms> (1,554)
Aldazine, Mellaril

>  <Target> (1,554)
5-HT Receptor

>  <Form> (1,554)
hydrochloride

>  <CAS> (1,554)
130-61-0

>  <URL> (1,554)
http://selleckchem.com/products/thioridazine-hydrochloride.html

$$$$
BMS-833923 (XL139).cdx
csChFnd80/04182514562D

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1558

>  <Formula> (1,555)
C30H27N5O

>  <MolWeight> (1,555)
473.56828

>  <Cat> (1,555)
S7138

>  <Name> (1,555)
BMS-833923

>  <Synonyms> (1,555)
XL139

>  <Target> (1,555)
Hedgehog/Smoothened

>  <Form> (1,555)
free base

>  <CAS> (1,555)
1059734-66-5

>  <URL> (1,555)
http://selleckchem.com/products/bms-833923.html

$$$$
IOWH 032.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (1,556)
1559

>  <Formula> (1,556)
C22H15Br2N3O4

>  <MolWeight> (1,556)
545.1802

>  <Cat> (1,556)
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>  <Name> (1,556)
IOWH032

>  <Synonyms> (1,556)
N/A

>  <Target> (1,556)
CFTR

>  <Form> (1,556)
free base

>  <CAS> (1,556)
1191252-49-9

>  <URL> (1,556)
http://selleckchem.com/products/iowh032.html

$$$$
RVX-208(RVX-000222).cdx
csChFnd80/04182514562D

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>  <Mol_ID> (1,557)
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>  <Formula> (1,557)
C20H22N2O5

>  <MolWeight> (1,557)
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>  <Cat> (1,557)
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>  <Name> (1,557)
Apabetalone (RVX-208)

>  <Synonyms> (1,557)
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>  <Target> (1,557)
Epigenetic Reader Domain

>  <Form> (1,557)
free base

>  <CAS> (1,557)
1044870-39-4

>  <URL> (1,557)
http://selleckchem.com/products/rvx-208.html

$$$$
XL019.cdx
csChFnd80/04182514562D

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Raf

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free base

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1228591-30-7

>  <URL> (1,559)
http://selleckchem.com/products/tak-632.html

$$$$
Tasisulam (LY573636).cdx
csChFnd80/04182514562D

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Caspase

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free base

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519055-62-0

>  <URL> (1,560)
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$$$$
AVL-292.cdx
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BTK

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1202757-89-8

>  <URL> (1,561)
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$$$$
Rilpivirine.cdx
csChFnd80/04182514562D

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1565

>  <Formula> (1,562)
C22H18N6

>  <MolWeight> (1,562)
366.41852

>  <Cat> (1,562)
S7303

>  <Name> (1,562)
Rilpivirine

>  <Synonyms> (1,562)
R278474, TMC278, DB08864

>  <Target> (1,562)
Reverse Transcriptase

>  <Form> (1,562)
free base

>  <CAS> (1,562)
500287-72-9

>  <URL> (1,562)
http://selleckchem.com/products/rilpivirine.html

$$$$
Sorafenib.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (1,563)
1566

>  <Formula> (1,563)
C21H16ClF3N4O3

>  <MolWeight> (1,563)
464.8249496

>  <Cat> (1,563)
S7397

>  <Name> (1,563)
Sorafenib (BAY 43-9006)

>  <Synonyms> (1,563)
NSC-724772,BAY 43-9006

>  <Target> (1,563)
Apoptosis related,Autophagy,Ferroptosis,FLT3,PDGFR,Raf,VEGFR

>  <Form> (1,563)
Free Base

>  <CAS> (1,563)
284461-73-0

>  <URL> (1,563)
http://selleckchem.com/products/sorafenib.html

$$$$
RG2833 (RGFP109).cdx
csChFnd80/04182514562D

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>  <Mol_ID> (1,564)
1567

>  <Formula> (1,564)
C20H25N3O2

>  <MolWeight> (1,564)
339.4314

>  <Cat> (1,564)
S7292

>  <Name> (1,564)
RG2833 (RGFP109)

>  <Synonyms> (1,564)
N/A

>  <Target> (1,564)
HDAC

>  <Form> (1,564)
free base

>  <CAS> (1,564)
1215493-56-3

>  <URL> (1,564)
http://selleckchem.com/products/rg2833-rgfp109.html

$$$$
PF-562271.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (1,565)
1568

>  <Formula> (1,565)
C21H21ClF3N7O3S

>  <MolWeight> (1,565)
543.9497496

>  <Cat> (1,565)
S7357

>  <Name> (1,565)
PF-562271 HCl

>  <Synonyms> (1,565)
N/A

>  <Target> (1,565)
CDK,FAK,Pyk2

>  <Form> (1,565)
Hydrochloride

>  <CAS> (1,565)
939791-41-0

>  <URL> (1,565)
http://selleckchem.com/products/pf-562271-hcl.html

$$$$
KPT-330.cdx
csChFnd80/04182514562D

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free base

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1393477-72-9

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csChFnd80/04182514562D

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S7143

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LGK-974

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NVP-LGK974, WNT974

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PORCN

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free base

>  <CAS> (1,567)
1243244-14-5

>  <URL> (1,567)
http://selleckchem.com/products/lgk-974.html

$$$$
Aceclidine Hydrochloride.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (1,568)
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C9H16ClNO2

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Aceclidine HCl

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N/A

>  <Target> (1,568)
Others

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hydrochloride

>  <CAS> (1,568)
6109-70-2

>  <URL> (1,568)
http://www.selleckchem.com/products/aceclidine-hcl.html

$$$$
VE-822.cdx
csChFnd80/04182514562D

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Berzosertib (VE-822)

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VX970, M6620

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ATM/ATR

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free base

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1232416-25-9

>  <URL> (1,569)
http://selleckchem.com/products/ve-822.html

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csChFnd80/04182514562D

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GSK-3

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free base

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487021-52-3

>  <URL> (1,570)
http://selleckchem.com/products/A014418.html

$$$$
LM-3162.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (1,571)
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>  <Formula> (1,571)
C18H12Cl2N4O4S

>  <MolWeight> (1,571)
451.28328

>  <Cat> (1,571)
S7369

>  <Name> (1,571)
4EGI-1

>  <Synonyms> (1,571)
N/A

>  <Target> (1,571)
Apoptosis related,eIF,mTOR

>  <Form> (1,571)
free base

>  <CAS> (1,571)
315706-13-9

>  <URL> (1,571)
http://selleckchem.com/products/4egi-1.html

$$$$
LEE011-2.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (1,572)
1575

>  <Formula> (1,572)
C23H30N8O

>  <MolWeight> (1,572)
434.5373

>  <Cat> (1,572)
S7440

>  <Name> (1,572)
Ribociclib (LEE011)

>  <Synonyms> (1,572)
N/A

>  <Target> (1,572)
CDK

>  <Form> (1,572)
free base

>  <CAS> (1,572)
1211441-98-3

>  <URL> (1,572)
http://selleckchem.com/products/lee011.html

$$$$
E-64d(Aloxistatin,Loxistatin£©.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (1,573)
1576

>  <Formula> (1,573)
C17H30N2O5

>  <MolWeight> (1,573)
342.4305

>  <Cat> (1,573)
S7393

>  <Name> (1,573)
Aloxistatin (E64d)

>  <Synonyms> (1,573)
E-64d

>  <Target> (1,573)
COVID-19,Cysteine Protease

>  <Form> (1,573)
free base

>  <CAS> (1,573)
88321-09-9

>  <URL> (1,573)
http://selleckchem.com/products/Aloxistatin.html

$$$$
LM-3130 CW069.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (1,574)
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>  <Formula> (1,574)
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>  <Cat> (1,574)
S7336

>  <Name> (1,574)
CW069

>  <Synonyms> (1,574)
N/A

>  <Target> (1,574)
Microtubule Associated

>  <Form> (1,574)
free base

>  <CAS> (1,574)
1594094-64-0

>  <URL> (1,574)
http://selleckchem.com/products/cw069.html

$$$$
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csChFnd80/04182514562D

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>  <Mol_ID> (1,575)
1578

>  <Formula> (1,575)
C7H9N5S

>  <MolWeight> (1,575)
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>  <Cat> (1,575)
S7470

>  <Name> (1,575)
Triapine

>  <Synonyms> (1,575)
3-AP

>  <Target> (1,575)
DNA/RNA Synthesis,RNR

>  <Form> (1,575)
free base

>  <CAS> (1,575)
200933-27-3

>  <URL> (1,575)
http://selleckchem.com/products/triapine.html

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OTX015.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (1,576)
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>  <Formula> (1,576)
C25H22ClN5O2S

>  <MolWeight> (1,576)
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>  <Cat> (1,576)
S7360

>  <Name> (1,576)
Birabresib (OTX015)

>  <Synonyms> (1,576)
MK 8628

>  <Target> (1,576)
Epigenetic Reader Domain,NSD

>  <Form> (1,576)
free base

>  <CAS> (1,576)
202590-98-5

>  <URL> (1,576)
http://selleckchem.com/products/otx015.html

$$$$
VGX-1027.cdx
csChFnd80/04182514562D

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>  <Formula> (1,577)
C11H11NO3

>  <MolWeight> (1,577)
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>  <Cat> (1,577)
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>  <Name> (1,577)
VGX-1027

>  <Synonyms> (1,577)
GIT 27

>  <Target> (1,577)
Immunology & Inflammation related

>  <Form> (1,577)
free base

>  <CAS> (1,577)
6501-72-0

>  <URL> (1,577)
http://selleckchem.com/products/vgx-1027.html

$$$$
AZD7545.cdx
csChFnd80/04182514562D

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1581

>  <Formula> (1,578)
C19H18ClF3N2O5S

>  <MolWeight> (1,578)
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S7517

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AZD7545

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N/A

>  <Target> (1,578)
PDHK

>  <Form> (1,578)
free base

>  <CAS> (1,578)
252017-04-2

>  <URL> (1,578)
http://selleckchem.com/products/azd7545.html

$$$$
VER-49009.cdx
csChFnd80/04182514562D

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C19H18ClN3O4

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CCT0129397

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HSP (HSP90)

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free base

>  <CAS> (1,579)
940289-57-6

>  <URL> (1,579)
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free base

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1229208-44-9

>  <URL> (1,580)
http://selleckchem.com/products/gs-9973.html

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SYR-472

>  <Target> (1,581)
DPP

>  <Form> (1,581)
free base

>  <CAS> (1,581)
865759-25-7

>  <URL> (1,581)
http://selleckchem.com/products/trelagliptin.html

$$$$
NMS-E973.cdx
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HSP (HSP90)

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free base

>  <CAS> (1,582)
1253584-84-7

>  <URL> (1,582)
http://selleckchem.com/products/nms-e973.html

$$$$
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>  <Formula> (1,583)
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>  <MolWeight> (1,583)
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>  <Name> (1,583)
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EGFR

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free base

>  <CAS> (1,583)
1421373-65-0

>  <URL> (1,583)
http://selleckchem.com/products/azd9291.html

$$$$
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csChFnd80/04182514562D

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>  <Synonyms> (1,584)
N/A

>  <Target> (1,584)
MPS1

>  <Form> (1,584)
free base

>  <CAS> (1,584)
1246529-32-7

>  <URL> (1,584)
http://selleckchem.com/products/mpi-0479605.html

$$$$
Ascomycin (FK 520, FR 900520, Immunomycin).cdx
csChFnd80/04182514562D

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>  <Mol_ID> (1,585)
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>  <Formula> (1,585)
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>  <MolWeight> (1,585)
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>  <Cat> (1,585)
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>  <Name> (1,585)
Ascomycin (FK520)

>  <Synonyms> (1,585)
FR 900520, Immunomycin

>  <Target> (1,585)
Anti-infection

>  <Form> (1,585)
free base

>  <CAS> (1,585)
104987-12-4

>  <URL> (1,585)
http://selleckchem.com/products/ascomycin-fk520.html

$$$$
GSK923295.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (1,586)
1589

>  <Formula> (1,586)
C32H38ClN5O4

>  <MolWeight> (1,586)
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>  <Cat> (1,586)
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>  <Name> (1,586)
GSK923295

>  <Synonyms> (1,586)
N/A

>  <Target> (1,586)
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>  <Form> (1,586)
free base

>  <CAS> (1,586)
1088965-37-0

>  <URL> (1,586)
http://selleckchem.com/products/gsk923295.html

$$$$
ÐÂ½¨ CS ChemDraw Drawing.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (1,587)
1590

>  <Formula> (1,587)
C22H26FN3O2

>  <MolWeight> (1,587)
383.4591432

>  <Cat> (1,587)
S7215

>  <Name> (1,587)
Losmapimod (GW856553X)

>  <Synonyms> (1,587)
GW856553, GSK-AHAB

>  <Target> (1,587)
Apoptosis related,Autophagy,p38 MAPK

>  <Form> (1,587)
free base

>  <CAS> (1,587)
585543-15-3

>  <URL> (1,587)
http://selleckchem.com/products/losmapimod-gw856553x.html

$$$$
SC75741.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (1,588)
1591

>  <Formula> (1,588)
C29H23N7O2S2

>  <MolWeight> (1,588)
565.66862

>  <Cat> (1,588)
S7273

>  <Name> (1,588)
SC75741

>  <Synonyms> (1,588)
N/A

>  <Target> (1,588)
Influenza Virus,NF-¦ÊB

>  <Form> (1,588)
free base

>  <CAS> (1,588)
913822-46-5

>  <URL> (1,588)
http://selleckchem.com/products/sc75741.html

$$$$
AZD9668.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (1,589)
1592

>  <Formula> (1,589)
C24H20F3N5O4S

>  <MolWeight> (1,589)
531.5069096

>  <Cat> (1,589)
S7218

>  <Name> (1,589)
Alvelestat (AZD9668)

>  <Synonyms> (1,589)
Avelestat

>  <Target> (1,589)
Serine Protease

>  <Form> (1,589)
free base

>  <CAS> (1,589)
848141-11-7

>  <URL> (1,589)
http://selleckchem.com/products/avelestat-azd9668.html

$$$$
Darapladib.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (1,590)
1593

>  <Formula> (1,590)
C36H38F4N4O2S

>  <MolWeight> (1,590)
666.7711328

>  <Cat> (1,590)
S7520

>  <Name> (1,590)
Darapladib (SB-480848)

>  <Synonyms> (1,590)
N/A

>  <Target> (1,590)
Phospholipase (e.g. PLA)

>  <Form> (1,590)
free base

>  <CAS> (1,590)
356057-34-6

>  <URL> (1,590)
http://selleckchem.com/products/darapladib-sb-480848.html

$$$$
AZD1208.cdx
csChFnd80/04182514562D

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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
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M  END
>  <Mol_ID> (1,591)
1594

>  <Formula> (1,591)
C21H21N3O2S

>  <MolWeight> (1,591)
379.47534

>  <Cat> (1,591)
S7104

>  <Name> (1,591)
AZD1208

>  <Synonyms> (1,591)
N/A

>  <Target> (1,591)
Apoptosis related,Autophagy,Pim

>  <Form> (1,591)
free base

>  <CAS> (1,591)
1204144-28-4

>  <URL> (1,591)
http://selleckchem.com/products/azd-1208.html

$$$$
CX-6258 HCl .cdx
csChFnd80/04182514562D

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    4.3071    3.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0947    3.2964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9379    4.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0886    2.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7886    1.1567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730    0.9481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1993    1.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1568    3.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4358    3.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,592)
1595

>  <Formula> (1,592)
C26H25Cl2N3O3

>  <MolWeight> (1,592)
498.401

>  <Cat> (1,592)
S7041

>  <Name> (1,592)
CX-6258 HCl

>  <Synonyms> (1,592)
N/A

>  <Target> (1,592)
Pim

>  <Form> (1,592)
Hydrochloride

>  <CAS> (1,592)
1353859-00-3

>  <URL> (1,592)
http://selleckchem.com/products/CX-6258.html

$$$$
EHT 1864.cdx
csChFnd80/04182514562D

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 29 32  1  0  0  0  0
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M  END
>  <Mol_ID> (1,593)
1596

>  <Formula> (1,593)
C25H29Cl2F3N2O4S

>  <MolWeight> (1,593)
581.4749696

>  <Cat> (1,593)
S7482

>  <Name> (1,593)
EHT 1864 2HCl

>  <Synonyms> (1,593)
N/A

>  <Target> (1,593)
Rho

>  <Form> (1,593)
dihydrochloride

>  <CAS> (1,593)
754240-09-0

>  <URL> (1,593)
http://selleckchem.com/products/eht-1864.html

$$$$
EMD 1214063.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (1,594)
1597

>  <Formula> (1,594)
C29H28N6O2

>  <MolWeight> (1,594)
492.57162

>  <Cat> (1,594)
S7067

>  <Name> (1,594)
Tepotinib (EMD 1214063)

>  <Synonyms> (1,594)
MSC2156119

>  <Target> (1,594)
Autophagy,c-Met

>  <Form> (1,594)
free base

>  <CAS> (1,594)
1100598-32-0

>  <URL> (1,594)
http://selleckchem.com/products/emd-1214063.html

$$$$
PF-04620110.cdx
csChFnd80/04182514562D

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>  <Formula> (1,595)
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396.43966

>  <Cat> (1,595)
S7192

>  <Name> (1,595)
PF-04620110

>  <Synonyms> (1,595)
N/A

>  <Target> (1,595)
Acyltransferase,Transferase

>  <Form> (1,595)
free base

>  <CAS> (1,595)
1109276-89-2

>  <URL> (1,595)
http://selleckchem.com/products/pf-04620110.html

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>  <Mol_ID> (1,596)
1599

>  <Formula> (1,596)
C25H30N8OS

>  <MolWeight> (1,596)
490.6237

>  <Cat> (1,596)
S7094

>  <Name> (1,596)
PF-3758309

>  <Synonyms> (1,596)
PF-03758309

>  <Target> (1,596)
Apoptosis related,PAK

>  <Form> (1,596)
free base

>  <CAS> (1,596)
898044-15-0

>  <URL> (1,596)
http://selleckchem.com/products/pf-3758309.html

$$$$
CPI203 .cdx
csChFnd80/04182514562D

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1600

>  <Formula> (1,597)
C19H18ClN5OS

>  <MolWeight> (1,597)
399.89712

>  <Cat> (1,597)
S7304

>  <Name> (1,597)
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>  <Synonyms> (1,597)
N/A

>  <Target> (1,597)
Epigenetic Reader Domain

>  <Form> (1,597)
free base

>  <CAS> (1,597)
1446144-04-2

>  <URL> (1,597)
http://selleckchem.com/products/cpi-203.html

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    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1909    1.5306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    2.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4277    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0583    3.4923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9971    5.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5200    2.4246    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.8823    3.7769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1577    1.0723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8723    2.0623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 17  2  0  0  0  0
 21 23  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,598)
1601

>  <Formula> (1,598)
C18H18N4O3S2

>  <MolWeight> (1,598)
402.49052

>  <Cat> (1,598)
S7546

>  <Name> (1,598)
Pritelivir (BAY 57-1293)

>  <Synonyms> (1,598)
AIC316

>  <Target> (1,598)
DNA/RNA Synthesis,HSV

>  <Form> (1,598)
free base

>  <CAS> (1,598)
348086-71-5

>  <URL> (1,598)
http://selleckchem.com/products/bay-57-1293.html

$$$$
Pepstatin A.cdx
csChFnd80/04182514562D

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   20.6114    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3990    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9741    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.0363    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9119    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  6  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 17 15  1  1  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
  5 22  2  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 23 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 29 36  2  0  0  0  0
 32 37  1  6  0  0  0
 33 38  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 35 42  1  1  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 39 46  1  6  0  0  0
 41 47  1  0  0  0  0
 41 48  2  0  0  0  0
 35 39  1  0  0  0  0
M  END
>  <Mol_ID> (1,599)
1602

>  <Formula> (1,599)
C34H63N5O9

>  <MolWeight> (1,599)
685.89212

>  <Cat> (1,599)
S7381

>  <Name> (1,599)
Pepstatin A

>  <Synonyms> (1,599)
Pepstatin

>  <Target> (1,599)
Autophagy,Cysteine Protease,HIV Protease

>  <Form> (1,599)
free base

>  <CAS> (1,599)
26305-03-3

>  <URL> (1,599)
http://selleckchem.com/products/pepstatin-a.html

$$$$
PD173955 .cdx
csChFnd80/04182514562D

 29 32  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
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 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
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 17 12  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  2  0  0  0  0
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 23 25  1  0  0  0  0
  1 26  2  0  0  0  0
 16 27  1  0  0  0  0
 27 28  1  0  0  0  0
  6 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,600)
1603

>  <Formula> (1,600)
C21H18Cl2N4OS

>  <MolWeight> (1,600)
445.36482

>  <Cat> (1,600)
S7269

>  <Name> (1,600)
PD173955

>  <Synonyms> (1,600)
N/A

>  <Target> (1,600)
Bcr-Abl

>  <Form> (1,600)
free base

>  <CAS> (1,600)
260415-63-2

>  <URL> (1,600)
http://selleckchem.com/products/pd173955.html

$$$$
BAY 87-2243.cdx
csChFnd80/04182514562D

 38 43  0  0  0  0  0  0  0  0999 V2000
    6.2499    6.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2499    5.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Target> (1,601)
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Free Base

>  <CAS> (1,601)
1227158-85-1

>  <URL> (1,601)
http://selleckchem.com/products/bay-87-2243.html

$$$$
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1605

>  <Formula> (1,602)
C52H79N5O12

>  <MolWeight> (1,602)
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>  <Cat> (1,602)
S7091

>  <Name> (1,602)
Zotarolimus (ABT-578)

>  <Synonyms> (1,602)
A 179578

>  <Target> (1,602)
FKBP,mTOR

>  <Form> (1,602)
free base

>  <CAS> (1,602)
221877-54-9

>  <URL> (1,602)
http://selleckchem.com/products/zotarolimus-abt-578.html

$$$$
Go6976.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (1,603)
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>  <Formula> (1,603)
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>  <Cat> (1,603)
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>  <Name> (1,603)
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>  <Synonyms> (1,603)
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>  <Target> (1,603)
FLT3,JAK,PKC

>  <Form> (1,603)
free base

>  <CAS> (1,603)
136194-77-9

>  <URL> (1,603)
http://selleckchem.com/products/go6976.html

$$$$
N6022.cdx
csChFnd80/04182514562D

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 11 18  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 24  1  0  0  0  0
  3 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
M  END
>  <Mol_ID> (1,604)
1607

>  <Formula> (1,604)
C24H22N4O3

>  <MolWeight> (1,604)
414.45648

>  <Cat> (1,604)
S7589

>  <Name> (1,604)
N6022

>  <Synonyms> (1,604)
N/A

>  <Target> (1,604)
Others

>  <Form> (1,604)
free base

>  <CAS> (1,604)
1208315-24-5

>  <URL> (1,604)
http://selleckchem.com/products/n6022.html

$$$$
NVP-HSP990(HSP990) .cdx
csChFnd80/04182514562D

 28 31  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
 11 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16  8  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 18 26  2  0  0  0  0
 22 27  1  0  0  0  0
 24 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,605)
1608

>  <Formula> (1,605)
C20H18FN5O2

>  <MolWeight> (1,605)
379.3876232

>  <Cat> (1,605)
S7097

>  <Name> (1,605)
HSP990 (NVP-HSP990)

>  <Synonyms> (1,605)
N/A

>  <Target> (1,605)
Apoptosis related,HSP (HSP90)

>  <Form> (1,605)
free base

>  <CAS> (1,605)
934343-74-5

>  <URL> (1,605)
http://selleckchem.com/products/hsp990-nvp-hsp990.html

$$$$
NMS-P937.cdx
csChFnd80/04182514562D

 38 42  0  0  0  0  0  0  0  0999 V2000
    7.1355   10.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3479   11.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5604   10.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5604    9.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3479    8.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1355    9.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7728    8.3628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9230   11.1628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9230   12.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9230   13.9628    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3230   12.5628    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5230   12.5628    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9230    8.3628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9230    6.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7115    6.2608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7170    4.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9310    4.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1418    4.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1379    6.2643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9850    9.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1974    8.3633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1978    6.9622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9850    6.2633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7725    6.9633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4103    6.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5061    4.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5093    2.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7234    2.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9342    2.7628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1716    4.5875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3511    3.4513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1788    2.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7516    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3990    0.6234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7415    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7356    5.9179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3654    6.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.5569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
  7 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24  7  1  0  0  0  0
 22 25  1  0  0  0  0
 16 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 17  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 27  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 30 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END
>  <Mol_ID> (1,606)
1609

>  <Formula> (1,606)
C24H27F3N8O3

>  <MolWeight> (1,606)
532.5181896

>  <Cat> (1,606)
S7255

>  <Name> (1,606)
Onvansertib (NMS-P937)

>  <Synonyms> (1,606)
PCM-075, NMS1286937

>  <Target> (1,606)
Apoptosis related,PLK

>  <Form> (1,606)
free base

>  <CAS> (1,606)
1034616-18-6

>  <URL> (1,606)
http://selleckchem.com/products/nms-p937-nms1286937.html

$$$$
ARQ 621.cdx
csChFnd80/04182514562D

 38 41  0  0  0  0  0  0  0  0999 V2000
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  9 11  1  0  0  0  0
  6 12  2  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 20  4  1  6  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  3  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 25 30  2  0  0  0  0
 25 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 31  1  0  0  0  0
 36 37  1  0  0  0  0
 35 38  1  0  0  0  0
M  END
>  <Mol_ID> (1,607)
1610

>  <Formula> (1,607)
C28H24Cl2FN5O2

>  <MolWeight> (1,607)
552.4268632

>  <Cat> (1,607)
S7355

>  <Name> (1,607)
ARQ 621

>  <Synonyms> (1,607)
N/A

>  <Target> (1,607)
Kinesin

>  <Form> (1,607)
free base

>  <CAS> (1,607)
1095253-39-6

>  <URL> (1,607)
http://selleckchem.com/products/arq-621.html

$$$$
Lomitapide.cdx
csChFnd80/04182514562D

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   11.9300    6.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9302    7.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7178    8.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1382    5.4038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3461    6.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5545    5.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5544    4.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7669    3.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9793    4.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9793    5.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7669    6.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3462    3.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3461    7.4961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8817    8.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4653    8.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7131    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,608)
1611

>  <Formula> (1,608)
C39H37F6N3O2

>  <MolWeight> (1,608)
693.7203992

>  <Cat> (1,608)
S7635

>  <Name> (1,608)
Lomitapide

>  <Synonyms> (1,608)
AEGR-733, BMS-201038

>  <Target> (1,608)
MTP

>  <Form> (1,608)
free base

>  <CAS> (1,608)
182431-12-5

>  <URL> (1,608)
http://selleckchem.com/products/lomitapide.html

$$$$
filgotinib.cdx
csChFnd80/04182514562D

 30 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 15  5  1  0  0  0  0
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M  END
>  <Mol_ID> (1,609)
1612

>  <Formula> (1,609)
C21H23N5O3S

>  <MolWeight> (1,609)
425.50402

>  <Cat> (1,609)
S7605

>  <Name> (1,609)
Filgotinib (GLPG0634)

>  <Synonyms> (1,609)
N/A

>  <Target> (1,609)
JAK

>  <Form> (1,609)
free base

>  <CAS> (1,609)
1206161-97-8

>  <URL> (1,609)
http://selleckchem.com/products/filgotinib.html

$$$$
Erythromycin cyclocarbonate.cdx
csChFnd80/04182514562D

 56 59  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,610)
1613

>  <Formula> (1,610)
C38H65NO14

>  <MolWeight> (1,610)
759.921

>  <Cat> (1,610)
S7550

>  <Name> (1,610)
Erythromycin Cyclocarbonate

>  <Synonyms> (1,610)
Davercin

>  <Target> (1,610)
Bacterial

>  <Form> (1,610)
free base

>  <CAS> (1,610)
55224-05-0

>  <URL> (1,610)
http://selleckchem.com/products/erythromycin-cyclocarbonate.html

$$$$
PF-04449913.cdx
csChFnd80/04182514562D

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    6.6793    6.0622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9793    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7793    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1793    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8793    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8793    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2793    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9793    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3793    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0793    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3793    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9793    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4793    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8793    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
 10  8  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 15 16  1  0  0  0  0
 12 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  3  0  0  0  0
M  END
>  <Mol_ID> (1,611)
1614

>  <Formula> (1,611)
C21H22N6O

>  <MolWeight> (1,611)
374.43898

>  <Cat> (1,611)
S7160

>  <Name> (1,611)
Glasdegib (PF-04449913)

>  <Synonyms> (1,611)
N/A

>  <Target> (1,611)
Hedgehog/Smoothened

>  <Form> (1,611)
Free Base

>  <CAS> (1,611)
1095173-27-5

>  <URL> (1,611)
http://selleckchem.com/products/glasdegib-pf-04449913.html

$$$$
LCL161.cdx
csChFnd80/04182514562D

 35 38  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6334    2.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0028    2.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    3.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7660    4.7694    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0571    6.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3360    6.7083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1897    8.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8203    8.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1203    7.1792    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.2301    9.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5616    8.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9390   10.4068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8527    7.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1841    6.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2245    7.7395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9335    9.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6020    9.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5560    7.3069    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 22  1  0  0  0  0
 26 29  1  0  0  0  0
  8 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 30 34  2  0  0  0  0
 31 35  1  1  0  0  0
M  END
>  <Mol_ID> (1,612)
1615

>  <Formula> (1,612)
C26H33FN4O3S

>  <MolWeight> (1,612)
500.6286232

>  <Cat> (1,612)
S7009

>  <Name> (1,612)
LCL161

>  <Synonyms> (1,612)
N/A

>  <Target> (1,612)
IAP,Mitochondrial Metabolism

>  <Form> (1,612)
free base

>  <CAS> (1,612)
1005342-46-0

>  <URL> (1,612)
http://selleckchem.com/products/lcl161.html

$$$$
Tasquinimod .cdx
csChFnd80/04182514562D

 29 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  2  0  0  0  0
 10 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 19  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,613)
1616

>  <Formula> (1,613)
C20H17F3N2O4

>  <MolWeight> (1,613)
406.3551896

>  <Cat> (1,613)
S7617

>  <Name> (1,613)
Tasquinimod

>  <Synonyms> (1,613)
ABR-215050

>  <Target> (1,613)
HDAC

>  <Form> (1,613)
free base

>  <CAS> (1,613)
254964-60-8

>  <URL> (1,613)
http://selleckchem.com/products/tasquinimod.html

$$$$
Anacardic Acid.cdx
csChFnd80/04182514562D

 25 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,614)
1617

>  <Formula> (1,614)
C22H36O3

>  <MolWeight> (1,614)
348.51944

>  <Cat> (1,614)
S7582

>  <Name> (1,614)
Anacardic Acid

>  <Synonyms> (1,614)
6-pentadecylsalicylic Acid

>  <Target> (1,614)
Epigenetic Reader Domain,Histone Acetyltransferase

>  <Form> (1,614)
free base

>  <CAS> (1,614)
16611-84-0

>  <URL> (1,614)
http://selleckchem.com/products/anacardic-acid.html

$$$$
Abscisic acid.cdx
csChFnd80/04182514562D

 19 19  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4349    3.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4148    3.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273    1.1101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  5 10  1  1  0  0  0
 10 11  2  0  0  0  0
  5 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  4 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,615)
1618

>  <Formula> (1,615)
C15H20O4

>  <MolWeight> (1,615)
264.3169

>  <Cat> (1,615)
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>  <Name> (1,615)
Abscisic Acid (Dormin)

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Abscisin II

>  <Target> (1,615)
Others

>  <Form> (1,615)
free base

>  <CAS> (1,615)
21293-29-8

>  <URL> (1,615)
http://selleckchem.com/products/abscisic-acid-dormin.html

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1254473-64-7

>  <URL> (1,616)
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Vactosertib (TEW-7197)

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EW-7197

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TGF-beta/Smad

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free base

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1352608-82-2

>  <URL> (1,617)
http://selleckchem.com/products/ew-7197.html

$$$$
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csChFnd80/04182514562D

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PI3K

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1246560-33-7

>  <URL> (1,618)
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M  END
>  <Mol_ID> (1,620)
1623

>  <Formula> (1,620)
C26H44O4

>  <MolWeight> (1,620)
420.62516

>  <Cat> (1,620)
S7660

>  <Name> (1,620)
Obeticholic Acid

>  <Synonyms> (1,620)
INT-747, 6-ECDCA, 6-Ethylchenodeoxycholic acid

>  <Target> (1,620)
Autophagy,FXR

>  <Form> (1,620)
free base

>  <CAS> (1,620)
459789-99-2

>  <URL> (1,620)
http://selleckchem.com/products/obeticholic-acid.html

$$$$
RG7388.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (1,621)
1624

>  <Formula> (1,621)
C31H29Cl2F2N3O4

>  <MolWeight> (1,621)
616.4824664

>  <Cat> (1,621)
S7205

>  <Name> (1,621)
Idasanutlin (RG-7388)

>  <Synonyms> (1,621)
N/A

>  <Target> (1,621)
MDM2/MDMX

>  <Form> (1,621)
free base

>  <CAS> (1,621)
1229705-06-9

>  <URL> (1,621)
http://selleckchem.com/products/idasanutlin-rg-7388.html

$$$$
SB225002.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (1,622)
1625

>  <Formula> (1,622)
C13H10BrN3O4

>  <MolWeight> (1,622)
352.1402

>  <Cat> (1,622)
S7651

>  <Name> (1,622)
SB225002

>  <Synonyms> (1,622)
N/A

>  <Target> (1,622)
CXCR

>  <Form> (1,622)
free base

>  <CAS> (1,622)
182498-32-4

>  <URL> (1,622)
http://selleckchem.com/products/sb225002.html

$$$$
MI-2 (Menin-MLL inhibitor).cdx
csChFnd80/04182514562D

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>  <Mol_ID> (1,623)
1626

>  <Formula> (1,623)
C18H25N5S2

>  <MolWeight> (1,623)
375.5546

>  <Cat> (1,623)
S7618

>  <Name> (1,623)
MI-2 (Menin-MLL Inhibitor)

>  <Synonyms> (1,623)
N/A

>  <Target> (1,623)
Histone Methyltransferase,MLL

>  <Form> (1,623)
free base

>  <CAS> (1,623)
1271738-62-5

>  <URL> (1,623)
http://selleckchem.com/products/mi-2-menin-mll-inhibitor.html

$$$$
3469-LCZ696.cdx
csChFnd80/04182514562D

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A   66
5/2H2O
M  END
>  <Mol_ID> (1,624)
1627

>  <Formula> (1,624)
C48H58N6Na3O8R+3

>  <MolWeight> (1,624)
915.97883

>  <Cat> (1,624)
S7678

>  <Name> (1,624)
Sacubitril/valsartan (LCZ696)

>  <Synonyms> (1,624)
Sacubitril, Valsartan

>  <Target> (1,624)
Angiotensin Receptor,Apoptosis related,Neprilysin

>  <Form> (1,624)
Sodium salt hydrate

>  <CAS> (1,624)
936623-90-4

>  <URL> (1,624)
http://selleckchem.com/products/lcz696.html

$$$$
PF-06463922.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (1,625)
1628

>  <Formula> (1,625)
C21H19FN6O2

>  <MolWeight> (1,625)
406.4129632

>  <Cat> (1,625)
S7536

>  <Name> (1,625)
Lorlatinib?(PF-6463922)

>  <Synonyms> (1,625)
N/A

>  <Target> (1,625)
ALK,Apoptosis related,ROS1

>  <Form> (1,625)
free base

>  <CAS> (1,625)
1454846-35-5

>  <URL> (1,625)
http://selleckchem.com/products/pf-06463922.html

$$$$
DTP3.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (1,626)
1629

>  <Formula> (1,626)
C26H35N7O5

>  <MolWeight> (1,626)
525.6

>  <Cat> (1,626)
S7637

>  <Name> (1,626)
DTP3

>  <Synonyms> (1,626)
N/A

>  <Target> (1,626)
DNA/RNA Synthesis,JNK,NF-¦ÊB

>  <Form> (1,626)
free base

>  <CAS> (1,626)
1809784-29-9

>  <URL> (1,626)
http://selleckchem.com/products/dtp3.html

$$$$
Ledipasvir (GS5885) .cdx
csChFnd80/04182514562D

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1256388-51-8

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$$$$
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free base

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1392136-43-4

>  <URL> (1,628)
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$$$$
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csChFnd80/04182514562D

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>  <Mol_ID> (1,629)
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>  <Formula> (1,629)
C40H41F6N3O5S

>  <MolWeight> (1,629)
789.8260592

>  <Cat> (1,629)
S7633

>  <Name> (1,629)
Lomitapide Mesylate

>  <Synonyms> (1,629)
AEGR-733 Mesylate,BMS-2138 Mesylate

>  <Target> (1,629)
MTP

>  <Form> (1,629)
Mesylate

>  <CAS> (1,629)
202914-84-9

>  <URL> (1,629)
http://selleckchem.com/products/lomitapide-mesylate.html

$$$$
ML141.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (1,630)
1633

>  <Formula> (1,630)
C22H21N3O3S

>  <MolWeight> (1,630)
407.48544

>  <Cat> (1,630)
S7686

>  <Name> (1,630)
ML141

>  <Synonyms> (1,630)
CID-2950007

>  <Target> (1,630)
Apoptosis related,p38 MAPK,Rho

>  <Form> (1,630)
free base

>  <CAS> (1,630)
71203-35-5

>  <URL> (1,630)
http://selleckchem.com/products/ml141.html

$$$$
PX-478 2HCl.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (1,631)
1634

>  <Formula> (1,631)
C13H20Cl4N2O3

>  <MolWeight> (1,631)
394.1215

>  <Cat> (1,631)
S7612

>  <Name> (1,631)
PX-478 2HCl

>  <Synonyms> (1,631)
N/A

>  <Target> (1,631)
Apoptosis related,HIF

>  <Form> (1,631)
dihydrochloride

>  <CAS> (1,631)
685898-44-6

>  <URL> (1,631)
http://selleckchem.com/products/px-478-2hcl.html

$$$$
S7668-Picropodophyllin (PPP).cdx
csChFnd80/04182514562D

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>  <Mol_ID> (1,632)
1635

>  <Formula> (1,632)
C22H22O8

>  <MolWeight> (1,632)
414.40528

>  <Cat> (1,632)
S7668

>  <Name> (1,632)
Picropodophyllin (PPP)

>  <Synonyms> (1,632)
AXL1717

>  <Target> (1,632)
Apoptosis related,IGF-1R

>  <Form> (1,632)
free base

>  <CAS> (1,632)
477-47-4

>  <URL> (1,632)
http://selleckchem.com/products/picropodophyllin-ppp.html

$$$$
SU 9516.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (1,633)
1636

>  <Formula> (1,633)
C13H11N3O2

>  <MolWeight> (1,633)
241.24534

>  <Cat> (1,633)
S7636

>  <Name> (1,633)
SU9516

>  <Synonyms> (1,633)
N/A

>  <Target> (1,633)
CDK

>  <Form> (1,633)
free base

>  <CAS> (1,633)
377090-84-1

>  <URL> (1,633)
http://selleckchem.com/products/su9516.html

$$$$
AT13148.cdx
csChFnd80/04182514562D

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>  <Name> (1,634)
AT13148

>  <Synonyms> (1,634)
N/A

>  <Target> (1,634)
Akt,PKA,ROCK,S6 Kinase

>  <Form> (1,634)
free base

>  <CAS> (1,634)
1056901-62-2

>  <URL> (1,634)
http://selleckchem.com/products/at13148.html

$$$$
PND-1186 (VS-471).cdx
csChFnd80/04182514562D

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>  <Mol_ID> (1,635)
1638

>  <Formula> (1,635)
C25H26F3N5O3

>  <MolWeight> (1,635)
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>  <Name> (1,635)
PND-1186 (VS-4718)

>  <Synonyms> (1,635)
SR-2156

>  <Target> (1,635)
Apoptosis related,FAK

>  <Form> (1,635)
free base

>  <CAS> (1,635)
1061353-68-1

>  <URL> (1,635)
http://selleckchem.com/products/pnd-1186-vs-4718.html

$$$$
Poziotinib (HM781-36B, NOV120101).cdx
csChFnd80/04182514562D

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>  <Mol_ID> (1,636)
1639

>  <Formula> (1,636)
C23H21Cl2FN4O3

>  <MolWeight> (1,636)
491.3422432

>  <Cat> (1,636)
S7358

>  <Name> (1,636)
Poziotinib (HM781-36B)

>  <Synonyms> (1,636)
NOV120101

>  <Target> (1,636)
Apoptosis related,EGFR,HER2

>  <Form> (1,636)
free base

>  <CAS> (1,636)
1092364-38-9

>  <URL> (1,636)
http://selleckchem.com/products/poziotinib-hm781-36b.html

$$$$
4SC-202.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (1,637)
1640

>  <Formula> (1,637)
C23H21N5O3S

>  <MolWeight> (1,637)
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>  <Cat> (1,637)
S7555

>  <Name> (1,637)
Domatinostat (4SC-202)

>  <Synonyms> (1,637)
N/A

>  <Target> (1,637)
HDAC

>  <Form> (1,637)
free base

>  <CAS> (1,637)
910462-43-0

>  <URL> (1,637)
http://selleckchem.com/products/4sc-202.html

$$$$
BAF312 (Siponimod).cdx
csChFnd80/04182514562D

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    7.7768    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9893    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9893    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7768    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5644    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7768    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5644    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2017    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2017    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4141    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6266    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8390    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0514    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2639    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4763    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4763    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2639    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0514    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6887    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9887    6.1124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.9012    5.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.3887    3.6876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.6887    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9012    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1136    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1136    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9012    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6887    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  4  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  3  5  1  0  0  0  0
  9 10  1  0  0  0  0
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  9 14  2  0  0  0  0
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 10 15  1  0  0  0  0
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 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
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 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 22 27  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 24 28  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 32 37  1  0  0  0  0
 25 32  1  0  0  0  0
 21 22  1  0  0  0  0
 19 20  1  0  0  0  0
 17 19  2  0  0  0  0
 12 17  1  0  0  0  0
  8  9  1  0  0  0  0
  1  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,638)
1641

>  <Formula> (1,638)
C29H35F3N2O3

>  <MolWeight> (1,638)
516.5950096

>  <Cat> (1,638)
S7179

>  <Name> (1,638)
Siponimod (BAF312)

>  <Synonyms> (1,638)
N/A

>  <Target> (1,638)
S1P Receptor

>  <Form> (1,638)
free base

>  <CAS> (1,638)
1230487-00-9

>  <URL> (1,638)
http://selleckchem.com/products/baf312-siponimod.html

$$$$
FTI 277 HCl.cdx
csChFnd80/04182514562D

 31 31  0  0  0  0  0  0  0  0999 V2000
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6743    1.2728    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 19  2  0  0  0  0
  2 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  1  0  0  0
 23 25  1  0  0  0  0
 15 26  1  6  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,639)
1642

>  <Formula> (1,639)
C22H30ClN3O3S2

>  <MolWeight> (1,639)
484.0749

>  <Cat> (1,639)
S7465

>  <Name> (1,639)
FTI 277 HCl

>  <Synonyms> (1,639)
N/A

>  <Target> (1,639)
Anti-infection,Apoptosis related,FTase,Transferase

>  <Form> (1,639)
hydrochloride salt

>  <CAS> (1,639)
180977-34-8

>  <URL> (1,639)
http://selleckchem.com/products/fti-277-hcl.html

$$$$
GKT137831.cdx
csChFnd80/04182514562D

 28 31  0  0  0  0  0  0  0  0999 V2000
    6.3790    2.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3176    1.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0677    3.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1960    2.3611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684    1.1935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7973    2.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6939    4.8057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1512    3.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7525    3.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6461    1.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0448    1.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6909    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.4981    0.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7411    1.5324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7613    2.9317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5394    3.6848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9485    0.8237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9885    3.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5379    5.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7696    5.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7898    7.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5783    7.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3463    7.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3261    5.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0134    7.8454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2143    7.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0361    9.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  2  1  0  0  0  0
  4  6  1  0  0  0  0
  3  7  2  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  6  1  0  0  0  0
 12 13  1  0  0  0  0
  2 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17  1  2  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,640)
1643

>  <Formula> (1,640)
C21H19ClN4O2

>  <MolWeight> (1,640)
394.85416

>  <Cat> (1,640)
S7171

>  <Name> (1,640)
Setanaxib (GKT137831)

>  <Synonyms> (1,640)
GKT831

>  <Target> (1,640)
Ferroptosis,NADPH-oxidase,ROS

>  <Form> (1,640)
free base

>  <CAS> (1,640)
1218942-37-0

>  <URL> (1,640)
http://selleckchem.com/products/gkt137831.html

$$$$
Salirasib.cdx
csChFnd80/04182514562D

 25 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  4 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 10 22  1  0  0  0  0
 14 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  1  0  0  0  0
M  CFW  17 B_NG_STER 1
M  END
>  <Mol_ID> (1,641)
1644

>  <Formula> (1,641)
C22H30O2S

>  <MolWeight> (1,641)
358.5374

>  <Cat> (1,641)
S7684

>  <Name> (1,641)
Salirasib

>  <Synonyms> (1,641)
Farnesylthiosalicylic acid, FTS

>  <Target> (1,641)
Autophagy,PPMTase,Ras

>  <Form> (1,641)
free base

>  <CAS> (1,641)
162520-00-5

>  <URL> (1,641)
http://selleckchem.com/products/salirasib.html

$$$$
SD208.cdx
csChFnd80/04182514562D

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    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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792173-99-0

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>  <Name> (1,646)
Dovitinib (TKI258) Lactate monohydrate

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CHIR258

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c-Kit,FGFR,FLT3,PDGFR,VEGFR

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Lactate monohydrate

>  <CAS> (1,646)
915769-50-5 (monohydrate)

>  <URL> (1,646)
http://selleckchem.com/products/dovitinib-tki258-lactate.html

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398.47868

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S7725

>  <Name> (1,647)
BLZ945

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Sotuletinib

>  <Target> (1,647)
CSF-1R

>  <Form> (1,647)
free base

>  <CAS> (1,647)
953769-46-5

>  <URL> (1,647)
http://selleckchem.com/products/blz945.html

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>  <Mol_ID> (1,648)
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>  <Formula> (1,648)
C20H30N2O4

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362.4632

>  <Cat> (1,648)
S7396

>  <Name> (1,648)
Calpeptin

>  <Synonyms> (1,648)
N/A

>  <Target> (1,648)
Apoptosis related,Cysteine Protease

>  <Form> (1,648)
free base

>  <CAS> (1,648)
117591-20-5

>  <URL> (1,648)
http://selleckchem.com/products/calpeptin.html

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csChFnd80/04182514562D

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GSK-3

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free base

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603288-22-8

>  <URL> (1,649)
http://selleckchem.com/products/ly2090314.html

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$$$$
EPZ015666.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (1,654)
1657

>  <Formula> (1,654)
C20H25N5O3

>  <MolWeight> (1,654)
383.4442

>  <Cat> (1,654)
S7748

>  <Name> (1,654)
EPZ015666 (GSK3235025)

>  <Synonyms> (1,654)
GSK3235025

>  <Target> (1,654)
Histone Methyltransferase,PRMT

>  <Form> (1,654)
free base

>  <CAS> (1,654)
1616391-65-1

>  <URL> (1,654)
http://selleckchem.com/products/epz015666.html

$$$$
LM-3573.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (1,655)
1658

>  <Formula> (1,655)
C22H28ClN7O3S

>  <MolWeight> (1,655)
506.02082

>  <Cat> (1,655)
S7782

>  <Name> (1,655)
Dasatinib Monohydrate

>  <Synonyms> (1,655)
BMS-354825 Monohydrate

>  <Target> (1,655)
Bcr-Abl,c-Kit,Src

>  <Form> (1,655)
Monohydrate

>  <CAS> (1,655)
863127-77-9

>  <URL> (1,655)
http://selleckchem.com/products/dasatinib-monohydrate.html

$$$$
LM-3572.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (1,656)
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>  <Formula> (1,656)
C22H27FN4O2

>  <MolWeight> (1,656)
398.4737832

>  <Cat> (1,656)
S7781

>  <Name> (1,656)
Sunitinib (SU11248)

>  <Synonyms> (1,656)
SU11248

>  <Target> (1,656)
Apoptosis related,Autophagy,c-Kit,IRE1,PDGFR,VEGFR

>  <Form> (1,656)
free base

>  <CAS> (1,656)
557795-19-4

>  <URL> (1,656)
http://selleckchem.com/products/sunitinib.html

$$$$
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csChFnd80/04182514562D

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>  <MolWeight> (1,657)
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>  <Name> (1,657)
Elacridar (GF120918)

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GW120918, GG918, GW0918

>  <Target> (1,657)
P-gp

>  <Form> (1,657)
free base

>  <CAS> (1,657)
143664-11-3

>  <URL> (1,657)
http://selleckchem.com/products/elacridar-gf120918.html

$$$$
Erlotinib free Base.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (1,658)
1661

>  <Formula> (1,658)
C22H23N3O4

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393.43572

>  <Cat> (1,658)
S7786

>  <Name> (1,658)
Erlotinib (OSI-774)

>  <Synonyms> (1,658)
CP358774, NSC 718781, Tarceva

>  <Target> (1,658)
Autophagy,EGFR

>  <Form> (1,658)
free base

>  <CAS> (1,658)
183321-74-6

>  <URL> (1,658)
http://selleckchem.com/products/erlotinib.html

$$$$
CL-387785.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (1,659)
1662

>  <Formula> (1,659)
C18H13BrN4O

>  <MolWeight> (1,659)
381.22602

>  <Cat> (1,659)
S7557

>  <Name> (1,659)
CL-387785 (EKI-785)

>  <Synonyms> (1,659)
WAY-EKI 785

>  <Target> (1,659)
EGFR

>  <Form> (1,659)
free base

>  <CAS> (1,659)
194423-06-8

>  <URL> (1,659)
http://selleckchem.com/products/cl-387785-eki-785.html

$$$$
S-crizotinib.cdx
csChFnd80/04182514562D

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1663

>  <Formula> (1,660)
C21H22Cl2FN5O

>  <MolWeight> (1,660)
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>  <Cat> (1,660)
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>  <Name> (1,660)
(S)-crizotinib

>  <Synonyms> (1,660)
N/A

>  <Target> (1,660)
MTH1,NUDIX

>  <Form> (1,660)
free base

>  <CAS> (1,660)
1374356-45-2

>  <URL> (1,660)
http://selleckchem.com/products/s-crizotinib.html

$$$$
SAR405838 (MI-773).cdx
csChFnd80/04182514562D

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free base

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1303607-60-4

>  <URL> (1,661)
http://selleckchem.com/products/mi-773-sar405838.html

$$$$
Combretastatin A4.cdx
csChFnd80/04182514562D

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C18H20O5

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>  <Name> (1,662)
Combretastatin A4

>  <Synonyms> (1,662)
N/A

>  <Target> (1,662)
Microtubule Associated

>  <Form> (1,662)
free base

>  <CAS> (1,662)
117048-59-6

>  <URL> (1,662)
http://selleckchem.com/products/combretastatin-a4.html

$$$$
SRT2104 (GSK2245840).cdx
csChFnd80/04182514562D

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1666

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>  <Name> (1,663)
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Sirtuin

>  <Form> (1,663)
free base

>  <CAS> (1,663)
1093403-33-8

>  <URL> (1,663)
http://selleckchem.com/products/srt2104-gsk2245840.html

$$$$
Afatinib dimaleate.cdx
csChFnd80/04182514562D

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C32H33ClFN5O11

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Autophagy,EGFR,HER2

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>  <CAS> (1,664)
850140-73-7

>  <URL> (1,664)
http://selleckchem.com/products/afatinib-bibw2992-dimaleate.html

$$$$
Afuresertib £¨GSK2110183).cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (1,670)
1673

>  <Formula> (1,670)
C25H25ClN6O4S

>  <MolWeight> (1,670)
541.0218

>  <Cat> (1,670)
S7645

>  <Name> (1,670)
Pilaralisib (XL147)

>  <Synonyms> (1,670)
N/A

>  <Target> (1,670)
PI3K

>  <Form> (1,670)
free base

>  <CAS> (1,670)
934526-89-3

>  <URL> (1,670)
http://selleckchem.com/products/pilaralisib-xl147.html

$$$$
AT7519 HCl.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (1,671)
1674

>  <Formula> (1,671)
C16H18Cl3N5O2

>  <MolWeight> (1,671)
418.70542

>  <Cat> (1,671)
S7808

>  <Name> (1,671)
AT7519 HCl

>  <Synonyms> (1,671)
N/A

>  <Target> (1,671)
CDK

>  <Form> (1,671)
Hydrochloride

>  <CAS> (1,671)
902135-91-5

>  <URL> (1,671)
http://selleckchem.com/products/at7519-hcl.html

$$$$
ARRY-614.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (1,672)
1675

>  <Formula> (1,672)
C31H33FN6O3

>  <MolWeight> (1,672)
556.6305232

>  <Cat> (1,672)
S7799

>  <Name> (1,672)
Pexmetinib (ARRY-614)

>  <Synonyms> (1,672)
N/A

>  <Target> (1,672)
p38 MAPK,Tie-2

>  <Form> (1,672)
free base

>  <CAS> (1,672)
945614-12-0

>  <URL> (1,672)
http://selleckchem.com/products/pexmetinib-arry-614.html

$$$$
PLX3397.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (1,673)
1676

>  <Formula> (1,673)
C20H15ClF3N5

>  <MolWeight> (1,673)
417.8148096

>  <Cat> (1,673)
S7818

>  <Name> (1,673)
Pexidartinib (PLX3397)

>  <Synonyms> (1,673)
N/A

>  <Target> (1,673)
Apoptosis related,c-Kit,CSF-1R,FLT3

>  <Form> (1,673)
free base

>  <CAS> (1,673)
1029044-16-3

>  <URL> (1,673)
http://selleckchem.com/products/pexidartinib-plx3397.html

$$$$
BVD-523.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (1,674)
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>  <Formula> (1,674)
C21H22Cl2N4O2

>  <MolWeight> (1,674)
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>  <Cat> (1,674)
S7854

>  <Name> (1,674)
Ulixertinib (BVD-523)

>  <Synonyms> (1,674)
VRT752271

>  <Target> (1,674)
ERK

>  <Form> (1,674)
free base

>  <CAS> (1,674)
869886-67-9

>  <URL> (1,674)
http://selleckchem.com/products/ulixertinib-bvd-523-vrt752271.html

$$$$
Tenofovir alafenamide.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (1,675)
1678

>  <Formula> (1,675)
C21H29N6O5P

>  <MolWeight> (1,675)
476.465921

>  <Cat> (1,675)
S7856

>  <Name> (1,675)
Tenofovir Alafenamide (GS-7340)

>  <Synonyms> (1,675)
N/A

>  <Target> (1,675)
Reverse Transcriptase

>  <Form> (1,675)
free base

>  <CAS> (1,675)
379270-37-8

>  <URL> (1,675)
http://selleckchem.com/products/tenofovir-alafenamide-gs-7340.html

$$$$
Licochalcone A.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (1,676)
1679

>  <Formula> (1,676)
C21H22O4

>  <MolWeight> (1,676)
338.39698

>  <Cat> (1,676)
S7828

>  <Name> (1,676)
Licochalcone A

>  <Synonyms> (1,676)
N/A

>  <Target> (1,676)
Estrogen/progestogen Receptor

>  <Form> (1,676)
free base

>  <CAS> (1,676)
58749-22-7

>  <URL> (1,676)
http://selleckchem.com/products/licochalcone-a.html

$$$$
E3330.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (1,677)
1680

>  <Formula> (1,677)
C21H30O6

>  <MolWeight> (1,677)
378.4593

>  <Cat> (1,677)
S7445

>  <Name> (1,677)
APX-3330

>  <Synonyms> (1,677)
E3330

>  <Target> (1,677)
DNA/RNA Synthesis,NF-¦ÊB

>  <Form> (1,677)
free base

>  <CAS> (1,677)
136164-66-4

>  <URL> (1,677)
http://selleckchem.com/products/e3330.html

$$$$
Endoxifen HCl.cdx
csChFnd80/04182514562D

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Endoxifen HCl

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Estrogen/progestogen Receptor

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Hydrochloride

>  <CAS> (1,678)
1032008-74-4

>  <URL> (1,678)
http://selleckchem.com/products/endoxifen-hcl.html

$$$$
Cilengitide (EMD 121974).cdx
csChFnd80/04182514562D

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>  <Formula> (1,679)
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>  <MolWeight> (1,679)
702.6792496

>  <Cat> (1,679)
S7077

>  <Name> (1,679)
Cilengitide?trifluoroacetate

>  <Synonyms> (1,679)
EMD 121974, NSC 707544

>  <Target> (1,679)
Integrin

>  <Form> (1,679)
Trifluoroacetat

>  <CAS> (1,679)
199807-35-7

>  <URL> (1,679)
http://selleckchem.com/products/cilengitide-emd-121974-nsc-707544.html

$$$$
T-705 (Favipiravir).cdx
csChFnd80/04182514562D

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C5H4FN3O2

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S7975

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Favipiravir (T-705)

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COVID-19,DNA/RNA Synthesis,Influenza Virus

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free base

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259793-96-9

>  <URL> (1,680)
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BBI608(Napabucasin.cdx
csChFnd80/04182514562D

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C14H8O4

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Napabucasin (BBI608)

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BBI608

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STAT

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free base

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83280-65-3

>  <URL> (1,681)
http://selleckchem.com/products/napabucasin.html

$$$$
STF-31.cdx
csChFnd80/04182514562D

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C23H25N3O3S

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STF-31

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GLUT

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free base

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724741-75-7

>  <URL> (1,682)
http://selleckchem.com/products/stf-31.html

$$$$
RG7112 (RO5045337).cdx
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free base

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944118-01-8

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http://selleckchem.com/products/peficitinb-asp015k-jnj-54781532.html

$$$$
Entrectinib (RXDX-101, NMS-E628).cdx
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M  END
>  <Mol_ID> (1,686)
1689

>  <Formula> (1,686)
C21H18FN5O5S

>  <MolWeight> (1,686)
471.4615232

>  <Cat> (1,686)
S7170

>  <Name> (1,686)
Avutometinib

>  <Synonyms> (1,686)
RO5126766,CH5126766,VS 6766, CKI-27, R-7304, RG-7304

>  <Target> (1,686)
MEK,Raf

>  <Form> (1,686)
free base

>  <CAS> (1,686)
946128-88-7

>  <URL> (1,686)
http://selleckchem.com/products/ro5126766-ch5126766.html

$$$$
ABC294640.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (1,687)
1690

>  <Formula> (1,687)
C23H25ClN2O

>  <MolWeight> (1,687)
380.9104

>  <Cat> (1,687)
S7174

>  <Name> (1,687)
Opaganib (ABC294640)

>  <Synonyms> (1,687)
N/A

>  <Target> (1,687)
SPHK

>  <Form> (1,687)
free base

>  <CAS> (1,687)
915385-81-8

>  <URL> (1,687)
http://selleckchem.com/products/abc294640.html

$$$$
6-Thio-dG.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (1,688)
1691

>  <Formula> (1,688)
C10H13N5O3S

>  <MolWeight> (1,688)
283.30692

>  <Cat> (1,688)
S7757

>  <Name> (1,688)
6-Thio-dG

>  <Synonyms> (1,688)
¦Â-TGdR

>  <Target> (1,688)
DNA/RNA Synthesis

>  <Form> (1,688)
free base

>  <CAS> (1,688)
789-61-7

>  <URL> (1,688)
http://selleckchem.com/products/6-thio-dg.html

$$$$
Coelenterazine.cdx
csChFnd80/04182514562D

 32 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,689)
1692

>  <Formula> (1,689)
C26H21N3O3

>  <MolWeight> (1,689)
423.46324

>  <Cat> (1,689)
S7777

>  <Name> (1,689)
Coelenterazine

>  <Synonyms> (1,689)
N/A

>  <Target> (1,689)
Dyes

>  <Form> (1,689)
free base

>  <CAS> (1,689)
55779-48-1

>  <URL> (1,689)
http://selleckchem.com/products/coelenterazine.html

$$$$
SKF38393.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (1,690)
1693

>  <Formula> (1,690)
C16H18ClNO2

>  <MolWeight> (1,690)
291.77262

>  <Cat> (1,690)
S7993

>  <Name> (1,690)
SKF38393 HCl

>  <Synonyms> (1,690)
N/A

>  <Target> (1,690)
Dopamine Receptor

>  <Form> (1,690)
Hydrochloride

>  <CAS> (1,690)
62717-42-4

>  <URL> (1,690)
http://selleckchem.com/products/skf38393-hcl.html

$$$$
ORY-1001.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (1,691)
1694

>  <Formula> (1,691)
C15H24Cl2N2

>  <MolWeight> (1,691)
303.27046

>  <Cat> (1,691)
S7795

>  <Name> (1,691)
Iadademstat (ORY-1001) 2HCl

>  <Synonyms> (1,691)
RG-6016

>  <Target> (1,691)
Histone Demethylase,LSD1

>  <Form> (1,691)
dihydrochloride

>  <CAS> (1,691)
1431326-61-2

>  <URL> (1,691)
http://selleckchem.com/products/ory-1001-rg-6016.html

$$$$
VTX-2337.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (1,692)
1695

>  <Formula> (1,692)
C28H34N4O2

>  <MolWeight> (1,692)
458.59516

>  <Cat> (1,692)
S7161

>  <Name> (1,692)
Motolimod (VTX-2337)

>  <Synonyms> (1,692)
N/A

>  <Target> (1,692)
TLR

>  <Form> (1,692)
free base

>  <CAS> (1,692)
926927-61-9

>  <URL> (1,692)
http://selleckchem.com/products/motolimod-vtx-2337.html

$$$$
EPI-001.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (1,693)
1696

>  <Formula> (1,693)
C21H27ClO5

>  <MolWeight> (1,693)
394.88908

>  <Cat> (1,693)
S7955

>  <Name> (1,693)
EPI-001

>  <Synonyms> (1,693)
N/A

>  <Target> (1,693)
Androgen Receptor,PPAR

>  <Form> (1,693)
free base

>  <CAS> (1,693)
227947-06-0

>  <URL> (1,693)
http://selleckchem.com/products/epi-001.html

$$$$
Fumagillin.cdx
csChFnd80/04182514562D

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M  CFW  13 B_NG_STER 2
M  END
>  <Mol_ID> (1,694)
1697

>  <Formula> (1,694)
C26H34O7

>  <MolWeight> (1,694)
458.54396

>  <Cat> (1,694)
S7784

>  <Name> (1,694)
Fumagillin

>  <Synonyms> (1,694)
Amebacilin,NSC9168

>  <Target> (1,694)
Antibiotics,Antineoplastic and Immunosuppressive Antibiotics

>  <Form> (1,694)
free base

>  <CAS> (1,694)
23110-15-8

>  <URL> (1,694)
http://selleckchem.com/products/fumagillin.html

$$$$
LM-3334 VX-509.cdx
csChFnd80/04182514562D

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csChFnd80/04182514562D

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free base

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934493-76-2

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223387-75-5

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   14.9617    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5617    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8231    6.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1346    7.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2617    8.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8617    8.6669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (1,700)
1703

>  <Formula> (1,700)
C15H23ClFN3O4S

>  <MolWeight> (1,700)
395.8772232

>  <Cat> (1,700)
S7995

>  <Name> (1,700)
Ripasudil (K-115) hydrochloride dihydrate

>  <Synonyms> (1,700)
N/A

>  <Target> (1,700)
ROCK

>  <Form> (1,700)
Hydrochloride dihydrate

>  <CAS> (1,700)
887375-67-9

>  <URL> (1,700)
http://selleckchem.com/products/ripasudil-k-115.html

$$$$
PX-12.cdx
csChFnd80/04182514562D

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    7.7544    3.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  4  6  1  0  0  0  0
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  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,701)
1704

>  <Formula> (1,701)
C7H12N2S2

>  <MolWeight> (1,701)
188.31358

>  <Cat> (1,701)
S7947

>  <Name> (1,701)
PX-12

>  <Synonyms> (1,701)
DB05448, 1-methyl propyl 2-imidazolyl disulfide

>  <Target> (1,701)
COVID-19,Thioredoxin

>  <Form> (1,701)
free base

>  <CAS> (1,701)
141400-58-0

>  <URL> (1,701)
http://selleckchem.com/products/px-12.html

$$$$
Ozanimod.cdx
csChFnd80/04182514562D

 30 33  0  0  0  0  0  0  0  0999 V2000
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 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,702)
1705

>  <Formula> (1,702)
C23H24N4O3

>  <MolWeight> (1,702)
404.46166

>  <Cat> (1,702)
S7952

>  <Name> (1,702)
Ozanimod (RPC1063)

>  <Synonyms> (1,702)
N/A

>  <Target> (1,702)
S1P Receptor

>  <Form> (1,702)
free base

>  <CAS> (1,702)
1306760-87-1

>  <URL> (1,702)
http://selleckchem.com/products/ozanimod-rpc1063.html

$$$$
KD025 (SLx-2119).cdx
csChFnd80/04182514562D

 34 38  0  0  0  0  0  0  0  0999 V2000
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 32 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,703)
1706

>  <Formula> (1,703)
C26H24N6O2

>  <MolWeight> (1,703)
452.50776

>  <Cat> (1,703)
S7936

>  <Name> (1,703)
Belumosudil (KD025)

>  <Synonyms> (1,703)
SLx-2119

>  <Target> (1,703)
ROCK

>  <Form> (1,703)
free base

>  <CAS> (1,703)
911417-87-3

>  <URL> (1,703)
http://selleckchem.com/products/kd025-(slx-2119).html

$$$$
GSK2879552.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (1,704)
1707

>  <Formula> (1,704)
C23H30Cl2N2O2

>  <MolWeight> (1,704)
437.4025

>  <Cat> (1,704)
S7796

>  <Name> (1,704)
GSK2879552 2HCl

>  <Synonyms> (1,704)
N/A

>  <Target> (1,704)
Histone Demethylase,LSD1

>  <Form> (1,704)
dihydrochloride

>  <CAS> (1,704)
1902123-72-1

>  <URL> (1,704)
http://selleckchem.com/products/gsk2879552-2hcl.html

$$$$
CC-223.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (1,709)
1712

>  <Formula> (1,709)
C17H12Cl2F3N7O2S

>  <MolWeight> (1,709)
506.2890896

>  <Cat> (1,709)
S7121

>  <Name> (1,709)
Tovorafenib (MLN2480)

>  <Synonyms> (1,709)
BIIB-024, TAK580, AMG-2112819, BSK1369, DAY-101

>  <Target> (1,709)
Raf

>  <Form> (1,709)
free base

>  <CAS> (1,709)
1096708-71-2

>  <URL> (1,709)
http://selleckchem.com/products/mln2480.html

$$$$
Eliglustat (Tartrate).cdx
csChFnd80/04182514562D

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 28 29  1  0  0  0  0
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M  END
>  <Mol_ID> (1,710)
1713

>  <Formula> (1,710)
C23H36N2O4

>  <MolWeight> (1,710)
404.54294

>  <Cat> (1,710)
S7852

>  <Name> (1,710)
Eliglustat

>  <Synonyms> (1,710)
GENZ-112638

>  <Target> (1,710)
Glucosylceramide Synthase

>  <Form> (1,710)
Tartrate

>  <CAS> (1,710)
491833-29-5

>  <URL> (1,710)
http://selleckchem.com/products/eliglustat.html

$$$$
CB1954.cdx
csChFnd80/04182514562D

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    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9373    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  6 10  1  0  0  0  0
  4 11  1  0  0  0  0
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  3 14  1  0  0  0  0
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 18 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,711)
1714

>  <Formula> (1,711)
C9H8N4O5

>  <MolWeight> (1,711)
252.18362

>  <Cat> (1,711)
S7829

>  <Name> (1,711)
CB1954

>  <Synonyms> (1,711)
Tretazicar, NSC 115829

>  <Target> (1,711)
DNA alkylator

>  <Form> (1,711)
free base

>  <CAS> (1,711)
21919-05-1

>  <URL> (1,711)
http://selleckchem.com/products/cb1954.html

$$$$
ETC-1002.cdx
csChFnd80/04182514562D

 24 23  0  0  0  0  0  0  0  0999 V2000
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    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 13 15  1  0  0  0  0
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 19 21  1  0  0  0  0
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M  END
>  <Mol_ID> (1,712)
1715

>  <Formula> (1,712)
C19H36O5

>  <MolWeight> (1,712)
344.48614

>  <Cat> (1,712)
S7953

>  <Name> (1,712)
ETC-1002

>  <Synonyms> (1,712)
Bempedoic acid, ESP-55016

>  <Target> (1,712)
AMPK,ATP-citrate lyase,LDL

>  <Form> (1,712)
free base

>  <CAS> (1,712)
738606-46-7

>  <URL> (1,712)
http://selleckchem.com/products/etc-1002.html

$$$$
4-Hydroxytamoxifen (4-HT, Afimoxifene).cdx
csChFnd80/04182514562D

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    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  3  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
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 14 15  2  0  0  0  0
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 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  CFW   9 B_NG_STER 3
M  END
>  <Mol_ID> (1,713)
1716

>  <Formula> (1,713)
C26H29NO2

>  <MolWeight> (1,713)
387.51396

>  <Cat> (1,713)
S7827

>  <Name> (1,713)
4-Hydroxytamoxifen (Afimoxifene)

>  <Synonyms> (1,713)
Afimoxifene

>  <Target> (1,713)
CRISPR/Cas9,Estrogen/progestogen Receptor

>  <Form> (1,713)
free base

>  <CAS> (1,713)
68392-35-8

>  <URL> (1,713)
http://selleckchem.com/products/4-hydroxytamoxifen-4-ht-afimoxifene.html

$$$$
DEET.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (1,714)
1717

>  <Formula> (1,714)
C12H17NO

>  <MolWeight> (1,714)
191.26948

>  <Cat> (1,714)
S4521

>  <Name> (1,714)
DEET

>  <Synonyms> (1,714)
N,N-Diethyl-meta-toluamide, diethyltoluamide

>  <Target> (1,714)
Anti-infection

>  <Form> (1,714)
free base

>  <CAS> (1,714)
134-62-3

>  <URL> (1,714)
http://selleckchem.com/products/deet.html

$$$$
Tyloxapol.cdx
csChFnd80/04182514562D

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A   62
m
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m
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M  END
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1718

>  <Formula> (1,715)
C51H80O6R5

>  <MolWeight> (1,715)
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>  <Cat> (1,715)
S4578

>  <Name> (1,715)
Tyloxapol

>  <Synonyms> (1,715)
Triton WR1339

>  <Target> (1,715)
Others

>  <Form> (1,715)
free base

>  <CAS> (1,715)
25301-02-4

>  <URL> (1,715)
http://selleckchem.com/products/tyloxapol.html

$$$$
Halothane.cdx
csChFnd80/04182514562D

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1719

>  <Formula> (1,716)
C2HBrClF3

>  <MolWeight> (1,716)
197.3815496

>  <Cat> (1,716)
S4570

>  <Name> (1,716)
Halothane

>  <Synonyms> (1,716)
Narcotane

>  <Target> (1,716)
Others

>  <Form> (1,716)
free base

>  <CAS> (1,716)
151-67-7

>  <URL> (1,716)
http://selleckchem.com/products/halothane.html

$$$$
GSK2292767.cdx
csChFnd80/04182514562D

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>  <Formula> (1,717)
C24H28N6O5S

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N/A

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PI3K

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free base

>  <CAS> (1,717)
1254036-66-2

>  <URL> (1,717)
http://selleckchem.com/products/gsk2292767.html

$$$$
SKF96365.cdx
csChFnd80/04182514562D

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    0.0000    9.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,718)
1721

>  <Formula> (1,718)
C22H27ClN2O3

>  <MolWeight> (1,718)
402.91438

>  <Cat> (1,718)
S7999

>  <Name> (1,718)
SKF96365

>  <Synonyms> (1,718)
N/A

>  <Target> (1,718)
TRP Channel

>  <Form> (1,718)
hydrochloride

>  <CAS> (1,718)
130495-35-1

>  <URL> (1,718)
http://selleckchem.com/products/skf96365.html

$$$$
S4600 Benzyl alcohol.cdx
csChFnd80/04182514562D

  8  8  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0040    2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4172    0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,719)
1722

>  <Formula> (1,719)
C7H8O

>  <MolWeight> (1,719)
108.13782

>  <Cat> (1,719)
S4600

>  <Name> (1,719)
Benzyl alcohol

>  <Synonyms> (1,719)
Phenylmethanol, Benzenemethanol, Phenylcarbinol, Benzoyl alcohol

>  <Target> (1,719)
Others

>  <Form> (1,719)
free base

>  <CAS> (1,719)
100-51-6

>  <URL> (1,719)
http://selleckchem.com/products/benzyl-alcohol.html

$$$$
L755507.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (1,720)
1723

>  <Formula> (1,720)
C30H40N4O6S

>  <MolWeight> (1,720)
584.7268

>  <Cat> (1,720)
S7974

>  <Name> (1,720)
L755507

>  <Synonyms> (1,720)
N/A

>  <Target> (1,720)
Adrenergic Receptor,CRISPR/Cas9

>  <Form> (1,720)
free base

>  <CAS> (1,720)
159182-43-1

>  <URL> (1,720)
http://selleckchem.com/products/l755507.html

$$$$
FOMEPIZOLE (fomepizole).cdx
csChFnd80/04182514562D

  6  6  0  0  0  0  0  0  0  0999 V2000
    0.8780    2.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5156    0.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6898    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7778    0.8810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2761    2.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  5  1  1  0  0  0  0
  1  6  1  0  0  0  0
M  END
>  <Mol_ID> (1,721)
1724

>  <Formula> (1,721)
C4H6N2

>  <MolWeight> (1,721)
82.10384

>  <Cat> (1,721)
S1717

>  <Name> (1,721)
Fomepizole

>  <Synonyms> (1,721)
4-methylpyrazole, Antizol, Antizol-Vet

>  <Target> (1,721)
Dehydrogenase

>  <Form> (1,721)
free base

>  <CAS> (1,721)
7554-65-6

>  <URL> (1,721)
http://selleckchem.com/products/Fomepizole(Antizol).html

$$$$
S4695 D panthenol.cdx
csChFnd80/04182514562D

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    3.3124    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,722)
1725

>  <Formula> (1,722)
C9H19NO4

>  <MolWeight> (1,722)
205.25146

>  <Cat> (1,722)
S4695

>  <Name> (1,722)
D panthenol

>  <Synonyms> (1,722)
Dexpanthenol, D-Panthenol, Pantothenol, Ilopan, D-Pantothenyl alcohol

>  <Target> (1,722)
Vitamin

>  <Form> (1,722)
free base

>  <CAS> (1,722)
81-13-0

>  <URL> (1,722)
http://selleckchem.com/products/d-panthenol.html

$$$$
TRx0237 (LMTX).cdx
csChFnd80/04182514562D

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 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,723)
1726

>  <Formula> (1,723)
C18H27N3O6S3

>  <MolWeight> (1,723)
477.61848

>  <Cat> (1,723)
S7762

>  <Name> (1,723)
TRx0237 (LMTX) mesylate

>  <Synonyms> (1,723)
Hydromethylthionine mesylate

>  <Target> (1,723)
Microtubule Associated

>  <Form> (1,723)
Dimesylate

>  <CAS> (1,723)
1236208-20-0

>  <URL> (1,723)
http://selleckchem.com/products/trx0237-lmtx-mesylate.html

$$$$
S4690 Vitamin E.cdx
csChFnd80/04182514562D

 31 32  0  0  0  0  0  0  0  0999 V2000
    3.6403    2.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    3.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.4042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8491    4.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0658    2.1073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2161    2.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0628    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2782    1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0036    1.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4916    2.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6854    1.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9256    2.1347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1058    1.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9256    3.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3525    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5292    1.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7776    2.2144    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9535    1.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7776    3.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2022    2.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3779    1.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6268    2.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8024    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6268    3.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0592    3.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 11  2  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
  7 31  1  1  0  0  0
M  END
>  <Mol_ID> (1,724)
1727

>  <Formula> (1,724)
C29H50O2

>  <MolWeight> (1,724)
430.7061

>  <Cat> (1,724)
S4686

>  <Name> (1,724)
Vitamin E

>  <Synonyms> (1,724)
Alpha-Tocopherol, D-alpha-Tocopherol, 5,7,8-Trimethyltocol|(+)-alpha-Tocopherol

>  <Target> (1,724)
COX,VEGFR

>  <Form> (1,724)
free base

>  <CAS> (1,724)
59-02-9

>  <URL> (1,724)
http://selleckchem.com/products/vitamin-e.html

$$$$
Emricasan (IDN-6556, PF-03491390).cdx
csChFnd80/04182514562D

 40 41  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    5.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    7.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  6  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 31  1  0  0  0  0
 36 37  1  0  0  0  0
 35 38  1  0  0  0  0
 32 39  1  0  0  0  0
 33 40  1  0  0  0  0
M  END
>  <Mol_ID> (1,725)
1728

>  <Formula> (1,725)
C26H27F4N3O7

>  <MolWeight> (1,725)
569.5020928

>  <Cat> (1,725)
S7775

>  <Name> (1,725)
Emricasan (IDN-6556)

>  <Synonyms> (1,725)
PF 03491390, PF-03491390

>  <Target> (1,725)
Antiviral,Caspase

>  <Form> (1,725)
free base

>  <CAS> (1,725)
254750-02-2

>  <URL> (1,725)
http://selleckchem.com/products/emricasan-idn-6556-pf-03491390.html

$$$$
MK-4827(Niraparib) tosylate.cdx
csChFnd80/04182514562D

 35 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    6.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    7.1703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    8.3030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042   10.6631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.6631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    7.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    5.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    5.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7744    7.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    8.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    8.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1695    7.1703    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8695    5.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2695    5.9579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9695    7.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2695    8.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8695    8.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1470    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3552    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5676    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7801    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7801    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5676    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3552    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9883    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6859    1.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2907    4.0058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1965    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 19 16  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 32 35  2  0  0  0  0
M  END
>  <Mol_ID> (1,726)
1729

>  <Formula> (1,726)
C26H28N4O4S

>  <MolWeight> (1,726)
492.58992

>  <Cat> (1,726)
S7625

>  <Name> (1,726)
Niraparib (MK-4827) tosylate

>  <Synonyms> (1,726)
Niraparib tosylate, MK 4827 tosylate, ZEJULA

>  <Target> (1,726)
Apoptosis related,PARP

>  <Form> (1,726)
4-?methylbenzen

>  <CAS> (1,726)
1038915-73-9

>  <URL> (1,726)
http://selleckchem.com/products/mk-4827-niraparib-tosylate.html

$$$$
S4706 Eugenol.cdx
csChFnd80/04182514562D

 12 12  0  0  0  0  0  0  0  0999 V2000
    6.0462    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8285    1.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0422    3.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2587    1.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6382    2.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8312    4.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2546    4.1874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2587    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6334    3.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258    1.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140    2.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,727)
1730

>  <Formula> (1,727)
C10H12O2

>  <MolWeight> (1,727)
164.20108

>  <Cat> (1,727)
S4706

>  <Name> (1,727)
Eugenol

>  <Synonyms> (1,727)
4-Allyl-2-methoxyphenol, 4-Allylguaiacol, Eugenic acid, Allylguaiacol

>  <Target> (1,727)
Immunology & Inflammation related

>  <Form> (1,727)
Free Base

>  <CAS> (1,727)
97-53-0

>  <URL> (1,727)
http://selleckchem.com/products/eugenol.html

$$$$
Rivastigmine.cdx
csChFnd80/04182514562D

 18 18  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,728)
1731

>  <Formula> (1,728)
C14H22N2O2

>  <MolWeight> (1,728)
250.33668

>  <Cat> (1,728)
S4687

>  <Name> (1,728)
Rivastigmine

>  <Synonyms> (1,728)
SDZ-ENA 713, Exelon

>  <Target> (1,728)
AChR

>  <Form> (1,728)
free base

>  <CAS> (1,728)
123441-03-2

>  <URL> (1,728)
http://selleckchem.com/products/rivastigmine.html

$$$$
PRIMA-1.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (1,729)
1732

>  <Formula> (1,729)
C9H15NO3

>  <MolWeight> (1,729)
185.2203

>  <Cat> (1,729)
S7723

>  <Name> (1,729)
PRIMA-1

>  <Synonyms> (1,729)
2,2-Bis(hydroxymethyl)-3-quinuclidinone

>  <Target> (1,729)
p53

>  <Form> (1,729)
free base

>  <CAS> (1,729)
5608-24-2

>  <URL> (1,729)
http://selleckchem.com/products/prima-1.html

$$$$
LY333531.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (1,730)
1733

>  <Formula> (1,730)
C28H29ClN4O3

>  <MolWeight> (1,730)
505.00786

>  <Cat> (1,730)
S7663

>  <Name> (1,730)
Ruboxistaurin (LY333531) HCl

>  <Synonyms> (1,730)
Ruboxistaurin hydrochloride,  LY333531 hydrochloride

>  <Target> (1,730)
PKC

>  <Form> (1,730)
hydrochloride

>  <CAS> (1,730)
169939-93-9

>  <URL> (1,730)
http://selleckchem.com/products/ly333531.html

$$$$
AZD8835.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (1,731)
1734

>  <Formula> (1,731)
C22H31N9O3

>  <MolWeight> (1,731)
469.54004

>  <Cat> (1,731)
S7966

>  <Name> (1,731)
AZD8835

>  <Synonyms> (1,731)
N/A

>  <Target> (1,731)
PI3K

>  <Form> (1,731)
free base

>  <CAS> (1,731)
1620576-64-8

>  <URL> (1,731)
http://selleckchem.com/products/azd8835.html

$$$$
LOXO-101.cdx
csChFnd80/04182514562D

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    3.8389    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6292    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
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  9  5  1  0  0  0  0
  6  5  1  0  0  0  0
  4  3  1  0  0  0  0
  1  2  1  0  0  0  0
  2 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 14  1  0  0  0  0
 10 19  1  0  0  0  0
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 22 10  1  0  0  0  0
 19 23  1  6  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
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 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 25 29  1  0  0  0  0
 28 30  1  0  0  0  0
 17 31  1  1  0  0  0
 32 33  2  0  0  0  0
 32 34  2  0  0  0  0
 32 35  1  0  0  0  0
 32 36  1  0  0  0  0
M  END
>  <Mol_ID> (1,732)
1735

>  <Formula> (1,732)
C21H24F2N6O6S

>  <MolWeight> (1,732)
526.5136664

>  <Cat> (1,732)
S7960

>  <Name> (1,732)
Larotrectinib (LOXO-101) sulfate

>  <Synonyms> (1,732)
ARRY-470, Larotrectinib

>  <Target> (1,732)
Apoptosis related,Trk receptor

>  <Form> (1,732)
sulfate

>  <CAS> (1,732)
1223405-08-0

>  <URL> (1,732)
http://selleckchem.com/products/loxo-101.html

$$$$
BMS-911543.cdx
csChFnd80/04182514562D

 32 37  0  0  0  0  0  0  0  0999 V2000
    6.8547    3.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8547    2.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0671    1.3495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2795    2.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2795    3.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0671    4.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5232    3.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7003    2.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5232    1.6169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0921    0.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7274    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3051    2.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6076    3.9578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6076    1.5413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3051    5.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5176    5.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3051    6.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7505    5.6653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3582    5.5190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4246    6.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4878    1.3520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9750    1.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9117    2.5205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2117    3.7330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8423    3.4419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2992    2.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7792    5.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 16  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
  5 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23  6  1  0  0  0  0
 23 24  1  0  0  0  0
  4 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 26  2  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,733)
1736

>  <Formula> (1,733)
C23H28N8O

>  <MolWeight> (1,733)
432.52142

>  <Cat> (1,733)
S7144

>  <Name> (1,733)
BMS-911543

>  <Target> (1,733)
JAK

>  <Form> (1,733)
free base

>  <CAS> (1,733)
1271022-90-2

>  <URL> (1,733)
http://selleckchem.com/products/bms-911543.html

$$$$
S4709 Latanoprost.cdx
csChFnd80/04182514562D

 31 32  0  0  0  0  0  0  0  0999 V2000
    3.2373    7.3057    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4598    6.1253    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3483    8.4038    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6356    7.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0772    6.4739    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9670    4.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9892    7.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7173    9.7543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3356    6.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3507    4.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7356    6.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8579    3.3023    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4356    7.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2415    3.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9814    2.2106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8356    7.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7487    1.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5356    8.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1324    1.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9356    8.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6267    0.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9916    2.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6356    9.7992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6356    7.3743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0794    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4215    2.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0356    9.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9835    1.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7356    8.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7356   11.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  6  0  0  0
  5  7  1  0  0  0  0
  6 11  1  0  0  0  0
  9 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  6  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,734)
1737

>  <Formula> (1,734)
C26H40O5

>  <MolWeight> (1,734)
432.5928

>  <Cat> (1,734)
S4709

>  <Name> (1,734)
Latanoprost

>  <Synonyms> (1,734)
Xalatan, PhXA41, PHXA-41

>  <Target> (1,734)
GPR,Immunology & Inflammation related,RAR/RXR

>  <Form> (1,734)
Free Base

>  <CAS> (1,734)
130209-82-4

>  <URL> (1,734)
http://selleckchem.com/products/latanoprost.html

$$$$
S4722 (+)-Catechin.cdx
csChFnd80/04182514562D

 21 23  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,735)
1738

>  <Formula> (1,735)
C15H14O6

>  <MolWeight> (1,735)
290.26806

>  <Cat> (1,735)
S3974

>  <Name> (1,735)
(+)-Catechin hydrate

>  <Synonyms> (1,735)
N/A

>  <Target> (1,735)
COX

>  <Form> (1,735)
hydrate

>  <CAS> (1,735)
225937-10-0

>  <URL> (1,735)
http://selleckchem.com/products/catechin-hydrate.html

$$$$
GGTI 298.cdx
csChFnd80/04182514562D

 41 42  0  0  0  0  0  0  0  0999 V2000
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.7442    1.5670    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.9608    2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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Transferase

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trifluoroacetat

>  <CAS> (1,736)
1217457-86-7

>  <URL> (1,736)
http://selleckchem.com/products/ggti-298.html

$$$$
untitled.cdx
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free base

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1313363-54-0

>  <URL> (1,737)
http://selleckchem.com/products/nvp-cgm097.html

$$$$
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free base

>  <CAS> (1,738)
1206799-15-6

>  <URL> (1,738)
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CC-115

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N/A

>  <Target> (1,739)
DNA-PK,mTOR

>  <Form> (1,739)
free base

>  <CAS> (1,739)
1228013-15-7

>  <URL> (1,739)
http://selleckchem.com/products/cc-115.html

$$$$
Y-39983 HCl.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (1,740)
1743

>  <Formula> (1,740)
C16H18Cl2N4O

>  <MolWeight> (1,740)
353.24632

>  <Cat> (1,740)
S7935

>  <Name> (1,740)
Y-39983 HCl

>  <Synonyms> (1,740)
Y-33075 HCl

>  <Target> (1,740)
ROCK

>  <Form> (1,740)
dihydrochloride

>  <CAS> (1,740)
173897-44-4

>  <URL> (1,740)
http://selleckchem.com/products/y-39983-hcl.html

$$$$
APR-246 (PRIMA-1MET).cdx
csChFnd80/04182514562D

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>  <Mol_ID> (1,741)
1744

>  <Formula> (1,741)
C10H17NO3

>  <MolWeight> (1,741)
199.24688

>  <Cat> (1,741)
S7724

>  <Name> (1,741)
Eprenetapopt (APR-246)

>  <Synonyms> (1,741)
PRIMA-1MET

>  <Target> (1,741)
Apoptosis related,Autophagy,p53

>  <Form> (1,741)
free base

>  <CAS> (1,741)
5291-32-7

>  <URL> (1,741)
http://selleckchem.com/products/apr-246-prima-1met.html

$$$$
THZ1.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (1,742)
1745

>  <Formula> (1,742)
C31H30Cl3N7O2

>  <MolWeight> (1,742)
638.9746

>  <Cat> (1,742)
S7549

>  <Name> (1,742)
THZ1 2HCl

>  <Synonyms> (1,742)
N/A

>  <Target> (1,742)
CDK

>  <Form> (1,742)
dihydrochloride

>  <CAS> (1,742)
2095433-94-4

>  <URL> (1,742)
http://selleckchem.com/products/thz1.html

$$$$
GSK2269557.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (1,743)
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>  <Formula> (1,743)
C26H28N6O

>  <MolWeight> (1,743)
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>  <Cat> (1,743)
S7937

>  <Name> (1,743)
Nemiralisib

>  <Synonyms> (1,743)
GSK2269557

>  <Target> (1,743)
PI3K

>  <Form> (1,743)
free base

>  <CAS> (1,743)
1254036-71-9

>  <URL> (1,743)
http://selleckchem.com/products/gsk2269557.html

$$$$
LY3039478.cdx
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    7.2578    5.1497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    3.0570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    3.7546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8310    2.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1688    3.3786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6802    4.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9802    5.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5959    6.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5696    5.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6230    1.5864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1177    2.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2844    7.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9203    6.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2318    5.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0802    4.6818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7802    5.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0802    7.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6802    7.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7065    1.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6554    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
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 32 33  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
M  END
>  <Mol_ID> (1,744)
1747

>  <Formula> (1,744)
C22H23F3N4O4

>  <MolWeight> (1,744)
464.4376296

>  <Cat> (1,744)
S7169

>  <Name> (1,744)
Crenigacestat (LY3039478)

>  <Target> (1,744)
Gamma-secretase,Notch

>  <Form> (1,744)
free base

>  <CAS> (1,744)
1421438-81-4

>  <URL> (1,744)
http://selleckchem.com/products/ly3039478.html

$$$$
EPZ020411.cdx
csChFnd80/04182514562D

 34 35  0  0  0  0  0  0  0  0999 V2000
   16.2085    4.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9085    3.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3085    3.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9085    5.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0085    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4391    0.9368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4795    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6919    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.0132    3.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   27.3194    4.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6286    9.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3286   10.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6286   11.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2286   11.9152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 28 29  1  0  0  0  0
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 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,745)
1748

>  <Formula> (1,745)
C25H40Cl2N4O3

>  <MolWeight> (1,745)
515.5161

>  <Cat> (1,745)
S7820

>  <Name> (1,745)
EPZ020411 2HCl

>  <Synonyms> (1,745)
N/A

>  <Target> (1,745)
Histone Methyltransferase,PRMT

>  <Form> (1,745)
dihydrochloride

>  <CAS> (1,745)
2070015-25-5

>  <URL> (1,745)
http://selleckchem.com/products/epz020411.html

$$$$

csChFnd80/04182514562D

  1  0  0  0  0  0  0  0  0  0999 V2000
   30.0250  -27.2750    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
A    1
No structure
M  END
>  <Mol_ID> (1,746)
1750

>  <Formula> (1,746)
R

>  <Cat> (1,746)
S2305

>  <Name> (1,746)
Grape Seed Extract

>  <Synonyms> (1,746)
N/A

>  <Target> (1,746)
Others

>  <Form> (1,746)
Polyphenols

>  <CAS> (1,746)
84929-27-1

>  <URL> (1,746)
http://selleckchem.com/products/Grape-Seed-Extract.html

$$$$
OTS514.cdx
csChFnd80/04182514562D

 27 29  0  0  0  0  0  0  0  0999 V2000
    4.2000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8497    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    7.2746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3306    2.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1843    0.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4632    0.1720    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4508    1.4747    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  6  0  0  0
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M  END
>  <Mol_ID> (1,747)
1751

>  <Formula> (1,747)
C21H21ClN2O2S

>  <MolWeight> (1,747)
400.92164

>  <Cat> (1,747)
S7652

>  <Name> (1,747)
OTS514 hydrochloride

>  <Synonyms> (1,747)
N/A

>  <Target> (1,747)
Apoptosis related,TOPK

>  <Form> (1,747)
hydrochloride

>  <CAS> (1,747)
2319647-76-0

>  <URL> (1,747)
http://selleckchem.com/products/ots514.html

$$$$
MI-463.cdx
csChFnd80/04182514562D

 34 38  0  0  0  0  0  0  0  0999 V2000
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    1.2124   15.1364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564   12.6038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792   13.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564   14.8690    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    8.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373   10.9364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3792   16.1613    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3533    2.5670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7456    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 22 23  1  0  0  0  0
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 31 27  1  0  0  0  0
 30 32  1  0  0  0  0
 28 34  1  0  0  0  0
 32 33  3  0  0  0  0
M  END
>  <Mol_ID> (1,748)
1752

>  <Formula> (1,748)
C24H23F3N6S

>  <MolWeight> (1,748)
484.5398296

>  <Cat> (1,748)
S7816

>  <Name> (1,748)
MI-463

>  <Synonyms> (1,748)
N/A

>  <Target> (1,748)
Histone Methyltransferase,MLL

>  <Form> (1,748)
free base

>  <CAS> (1,748)
1628317-18-9

>  <URL> (1,748)
http://selleckchem.com/products/mi-463.html

$$$$
CC-122.cdx
csChFnd80/04182514562D

 21 23  0  0  0  0  0  0  0  0999 V2000
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    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 21  2  0  0  0  0
M  END
>  <Mol_ID> (1,749)
1753

>  <Formula> (1,749)
C14H14N4O3

>  <MolWeight> (1,749)
286.28596

>  <Cat> (1,749)
S7892

>  <Name> (1,749)
Avadomide (CC-122)

>  <Synonyms> (1,749)
N/A

>  <Target> (1,749)
E3 Ligase ,Immunology & Inflammation related

>  <Form> (1,749)
Free Base

>  <CAS> (1,749)
1015474-32-4

>  <URL> (1,749)
http://selleckchem.com/products/cc-122.html

$$$$
Nazartinib (EGF816, NVS-816).cdx
csChFnd80/04182514562D

 35 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9792    6.9118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    4.4477    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1771    3.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3026    2.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2944    3.0579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6948    1.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 32 34  1  0  0  0  0
  3 35  1  0  0  0  0
M  END
>  <Mol_ID> (1,750)
1754

>  <Formula> (1,750)
C26H31ClN6O2

>  <MolWeight> (1,750)
495.01634

>  <Cat> (1,750)
S7824

>  <Name> (1,750)
Nazartinib (EGF816)

>  <Synonyms> (1,750)
NVS-816

>  <Target> (1,750)
EGFR

>  <Form> (1,750)
free base

>  <CAS> (1,750)
1508250-71-2

>  <URL> (1,750)
http://selleckchem.com/products/nazartinib-egf816-nvs-816.html

$$$$
OTS964.cdx
csChFnd80/04182514562D

 30 31  0  0  0  0  0  0  0  0999 V2000
   11.5565    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9565    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6565    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9565    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5565    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8565    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4565    4.8497    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7565    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7565    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0565    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7565    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1565    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8565    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1565    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   27.8705    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  6  0  0  0
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 25 20  1  0  0  0  0
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 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,751)
1755

>  <Formula> (1,751)
C23H26Cl2N2O2S

>  <MolWeight> (1,751)
465.43574

>  <Cat> (1,751)
S7648

>  <Name> (1,751)
OTS964

>  <Synonyms> (1,751)
N/A

>  <Target> (1,751)
Apoptosis related,Autophagy,CDK,TOPK

>  <Form> (1,751)
dihydrochloride

>  <CAS> (1,751)
1338545-07-5

>  <URL> (1,751)
http://selleckchem.com/products/ots964.html

$$$$
PRT-060318 (PRT318).cdx
csChFnd80/04182514562D

 27 27  0  0  0  0  0  0  0  0999 V2000
   11.4177    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4177    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6301    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8426    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8426    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6301    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6301    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4177    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0550    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2674    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4177    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6301    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4177   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
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  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  2 12  1  0  0  0  0
 13 12  1  1  0  0  0
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 14 15  1  0  0  0  0
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 18 13  1  0  0  0  0
 18 19  1  1  0  0  0
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 23 24  2  0  0  0  0
 24  8  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,752)
1756

>  <Formula> (1,752)
C18H26Cl2N6O

>  <MolWeight> (1,752)
413.34464

>  <Cat> (1,752)
S7738

>  <Name> (1,752)
PRT-060318 2HCl

>  <Synonyms> (1,752)
PRT318

>  <Target> (1,752)
Syk

>  <Form> (1,752)
Dihydrochloride

>  <CAS> (1,752)
1194961-19-7 (free base)

>  <URL> (1,752)
http://selleckchem.com/products/prt-060318-prt318-3hcl.html

$$$$
CFI-400945.cdx
csChFnd80/04182514562D

 40 46  0  0  0  0  0  0  0  0999 V2000
    4.8282    4.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8282    2.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0406    1.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2531    2.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0406    4.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,753)
1757

>  <Formula> (1,753)
C33H34N4O3

>  <MolWeight> (1,753)
534.64806

>  <Cat> (1,753)
S7552

>  <Name> (1,753)
CFI-400945

>  <Synonyms> (1,753)
N/A

>  <Target> (1,753)
PLK

>  <Form> (1,753)
free base

>  <CAS> (1,753)
1338806-73-7

>  <URL> (1,753)
http://selleckchem.com/products/cfi-400945.html

$$$$
Gilteritinib (ASP2215).cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (1,754)
1758

>  <Formula> (1,754)
C29H44N8O3

>  <MolWeight> (1,754)
552.71146

>  <Cat> (1,754)
S7754

>  <Name> (1,754)
Gilteritinib (ASP2215)

>  <Synonyms> (1,754)
N/A

>  <Target> (1,754)
Axl,FLT3

>  <Form> (1,754)
free base

>  <CAS> (1,754)
1254053-43-4

>  <URL> (1,754)
http://selleckchem.com/products/gilteritinib-asp2215.html

$$$$
S3669 Carmustine.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (1,755)
1759

>  <Formula> (1,755)
C5H9Cl2N3O2

>  <MolWeight> (1,755)
214.04986

>  <Cat> (1,755)
S3669

>  <Name> (1,755)
Carmustine

>  <Synonyms> (1,755)
bis-chloroethylnitrosourea, BCNU, BiCNU

>  <Target> (1,755)
DNA/RNA Synthesis

>  <Form> (1,755)
free base

>  <CAS> (1,755)
154-93-8

>  <URL> (1,755)
http://selleckchem.com/products/carmustine.html

$$$$
S3738 Travoprost.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (1,756)
1760

>  <Formula> (1,756)
C26H35F3O6

>  <MolWeight> (1,756)
500.5477096

>  <Cat> (1,756)
S3738

>  <Name> (1,756)
Travoprost

>  <Synonyms> (1,756)
Travoprostum

>  <Target> (1,756)
Prostaglandin Receptor

>  <Form> (1,756)
free base

>  <CAS> (1,756)
157283-68-6

>  <URL> (1,756)
http://selleckchem.com/products/travoprost.html

$$$$
3PO.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (1,757)
1761

>  <Formula> (1,757)
C13H10N2O

>  <MolWeight> (1,757)
210.2313

>  <Cat> (1,757)
S7639

>  <Name> (1,757)
3PO

>  <Synonyms> (1,757)
3-(3-pyridinyl)-1-(4-pyridinyl)-2-propen-1-one

>  <Target> (1,757)
PFKFB

>  <Form> (1,757)
free base

>  <CAS> (1,757)
18550-98-6

>  <URL> (1,757)
http://selleckchem.com/products/3po.html

$$$$
S3681.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (1,758)
1762

>  <Formula> (1,758)
C31H52O3

>  <MolWeight> (1,758)
472.74278

>  <Cat> (1,758)
S3681

>  <Name> (1,758)
Vitamin E Acetate

>  <Synonyms> (1,758)
Tocopherol acetate

>  <Target> (1,758)
Vitamin

>  <Form> (1,758)
free base

>  <CAS> (1,758)
58-95-7

>  <URL> (1,758)
http://selleckchem.com/products/vitamin-e-acetate.html

$$$$
S5145 Protoporphyrin IX.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (1,759)
1763

>  <Formula> (1,759)
C34H34N4O4

>  <MolWeight> (1,759)
562.65816

>  <Cat> (1,759)
S5145

>  <Name> (1,759)
Protoporphyrin IX

>  <Synonyms> (1,759)
PPIX

>  <Target> (1,759)
Others

>  <Form> (1,759)
free base

>  <CAS> (1,759)
553-12-8

>  <URL> (1,759)
http://selleckchem.com/products/protoporphyrin-ix.html

$$$$
S5157 Thymol.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (1,760)
1764

>  <Formula> (1,760)
C10H14O

>  <MolWeight> (1,760)
150.21756

>  <Cat> (1,760)
S5157

>  <Name> (1,760)
Thymol

>  <Synonyms> (1,760)
2-isopropyl-5-methylphenol, IPMP

>  <Target> (1,760)
Immunology & Inflammation related

>  <Form> (1,760)
free base

>  <CAS> (1,760)
89-83-8

>  <URL> (1,760)
http://selleckchem.com/products/thymol.html

$$$$
S5130 Taurocholic acid sodium salt hydrate.cdx
csChFnd80/04182514562D

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  2 37  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 38  1  6  0  0  0
  4  9  1  0  0  0  0
  4 10  1  6  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  1  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  1  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
 11 18  1  0  0  0  0
 11 14  1  0  0  0  0
 12 19  1  6  0  0  0
 15 20  1  0  0  0  0
 15 39  1  1  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  6  0  0  0
 20 24  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  2  0  0  0  0
 32 35  1  0  0  0  0
 11 42  1  6  0  0  0
A   40
?xH2O?
M  END
>  <Mol_ID> (1,761)
1765

>  <Formula> (1,761)
C26H44NNaO7RS

>  <MolWeight> (1,761)
537.68483

>  <Cat> (1,761)
S5130

>  <Name> (1,761)
Taurocholic acid sodium salt hydrate

>  <Synonyms> (1,761)
Sodium taurocholate hydrate

>  <Target> (1,761)
Others

>  <Form> (1,761)
sodium salt, hydrate

>  <CAS> (1,761)
345909-26-4

>  <URL> (1,761)
http://selleckchem.com/products/taurocholic-acid-sodium-salt-hydrate.html

$$$$
S4792 N-Acetylneuraminic acid.cdx
csChFnd80/04182514562D

 22 22  0  0  0  0  0  0  0  0999 V2000
    4.8715    4.5138    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6364    3.8166    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0765    3.7763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8715    5.9137    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6340    2.3834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4240    4.5166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0746    2.3863    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0767    6.6095    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6518    6.6178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8481    1.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4216    1.6834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133    3.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5481    1.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4540    2.6256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2928    5.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0767    8.0053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133    2.4186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6438    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9258    0.8200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5034    6.6063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6591    5.2138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  5 11  1  6  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  1  0  0  0
  7 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  6  0  0  0
 12 17  1  0  0  0  0
 12 18  2  0  0  0  0
 13 19  1  0  0  0  0
 13 20  2  0  0  0  0
 15 21  1  0  0  0  0
  1 22  1  1  0  0  0
M  END
>  <Mol_ID> (1,762)
1766

>  <Formula> (1,762)
C11H19NO9

>  <MolWeight> (1,762)
309.26986

>  <Cat> (1,762)
S4792

>  <Name> (1,762)
N-Acetylneuraminic acid

>  <Synonyms> (1,762)
Neu5Ac, NeuAc, Acido aceneuramico, Acide aceneuramique, Acidium aceneuramicum, Sialic acid

>  <Target> (1,762)
Others

>  <Form> (1,762)
free base

>  <CAS> (1,762)
131-48-6

>  <URL> (1,762)
http://selleckchem.com/products/n-acetylneuraminic-acid.html

$$$$
S5174 Kojic acid.cdx
csChFnd80/04182514562D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4228    0.0015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4257    2.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4257    4.2014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0599    0.6997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,763)
1767

>  <Formula> (1,763)
C6H6O4

>  <MolWeight> (1,763)
142.10944

>  <Cat> (1,763)
S5174

>  <Name> (1,763)
Kojic acid

>  <Synonyms> (1,763)
N/A

>  <Target> (1,763)
Fungal,Tyrosinase

>  <Form> (1,763)
free base

>  <CAS> (1,763)
501-30-4

>  <URL> (1,763)
http://selleckchem.com/products/kojic-acid.html

$$$$
S5109 Ademetionine.cdx
csChFnd80/04182514562D

 27 29  0  0  0  0  0  0  0  0999 V2000
    8.7901    1.7945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1900    1.7860    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6320    3.1154    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5008    3.9466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3677    3.1263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9661    3.5399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0937    2.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2317    3.5259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4068    4.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8132    4.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5202    6.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8250    7.2888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4214    7.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7129    6.0877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9202    6.0588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0382    3.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9596    0.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0055    0.6480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0421    2.5809    0.0000 S   0  3  3  0  0  0  0  0  0  0  0  0
    4.6921    2.9516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3962    1.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6961    1.9677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3461    2.3384    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3500    1.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9920    3.6928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7251    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.7041    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  1  2  1  0  0  0  0
  1 17  1  6  0  0  0
  2 18  1  6  0  0  0
  2  3  1  0  0  0  0
  3  6  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5 16  1  1  0  0  0
  6  7  1  0  0  0  0
  9  6  1  0  0  0  0
  7  8  2  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 15  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  1  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
M  END
>  <Mol_ID> (1,764)
1768

>  <Formula> (1,764)
C15H22N6O5S

>  <MolWeight> (1,764)
398.43738

>  <Cat> (1,764)
S5109

>  <Name> (1,764)
Ademetionine

>  <Synonyms> (1,764)
AdoMet, S-Adenosylmethionine, SAMe

>  <Target> (1,764)
Others

>  <Form> (1,764)
free base

>  <CAS> (1,764)
29908-03-0

>  <URL> (1,764)
http://selleckchem.com/products/ademetionine.html

$$$$

csChFnd80/04182514562D

  1  0  0  0  0  0  0  0  0  0999 V2000
    0.2500   -9.3000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
A    1
No structure
M  END
>  <Mol_ID> (1,765)
1769

>  <Formula> (1,765)
R

>  <Cat> (1,765)
S5106

>  <Name> (1,765)
Lanolin

>  <Synonyms> (1,765)
wool wax, wool grease

>  <Target> (1,765)
Others

>  <Form> (1,765)
Lipids

>  <CAS> (1,765)
8006-54-0

>  <URL> (1,765)
http://selleckchem.com/products/lanolin.html

$$$$
S5159 Doxycycline.cdx
csChFnd80/04182514562D

 34 37  0  0  0  0  0  0  0  0999 V2000
    7.2561    2.6311    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2561    4.0359    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4718    1.9287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0450    1.9287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0450    4.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4718    4.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2229    5.5788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6828    2.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4952    0.7270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8486    2.6311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0450    0.5337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8486    4.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0450    6.1479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6828    4.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4718    6.1479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8938    1.9287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    1.9287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6329    4.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8938    4.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4218    2.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    0.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4218    4.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    6.1479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1047    4.0359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8938    6.1479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    1.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    4.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    6.1479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3123    1.2803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506    1.6778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7250    0.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2987    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 31  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  4 11  1  1  0  0  0
  5 12  2  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  2  0  0  0  0
  8 16  1  0  0  0  0
  8 14  2  0  0  0  0
 10 17  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  1  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  1  0  0  0
 18 22  1  0  0  0  0
 18 23  2  0  0  0  0
 19 24  1  0  0  0  0
 19 25  2  0  0  0  0
 20 26  1  0  0  0  0
 20 22  2  0  0  0  0
 22 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 28 29  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,766)
1770

>  <Formula> (1,766)
C22H24N2O8

>  <MolWeight> (1,766)
444.43456

>  <Cat> (1,766)
S5159

>  <Name> (1,766)
Doxycycline

>  <Synonyms> (1,766)
Vibramycin, Doxytetracycline, Doxiciclina, Doxycyclinum

>  <Target> (1,766)
Antibiotics,Antineoplastic and Immunosuppressive Antibiotics,Bacterial,MMP

>  <Form> (1,766)
free base

>  <CAS> (1,766)
564-25-0

>  <URL> (1,766)
http://selleckchem.com/products/doxycycline.html

$$$$
S5033 Terconazole.cdx
csChFnd80/04182514562D

 36 40  0  0  0  0  0  0  0  0999 V2000
   14.3228    6.8085    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2596    5.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4554    7.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3860    5.7681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3091    9.0237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3877   11.0932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6228    8.0210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8401    3.5155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8270    4.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3495    9.9605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    2.1022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7801   11.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0967    9.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6290    6.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7637    3.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0526    4.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1071    6.3375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6264    4.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8465    2.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4166    3.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367    1.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2534    7.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2663    3.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0462    5.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1332    3.6873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2105    1.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4576    4.1456    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6841    6.3364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5658    5.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4669    5.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8946    5.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2561    6.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4762    4.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0699    2.6469    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2105    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  1  0  0  0
  4  1  1  0  0  0  0
  7  1  1  0  0  0  0
  1  2  1  6  0  0  0
  9  2  1  0  0  0  0
 14  2  2  0  0  0  0
  5  3  1  0  0  0  0
 17  4  1  0  0  0  0
 10  5  1  0  0  0  0
 13  5  1  0  0  0  0
  6 13  2  0  0  0  0
  6 12  1  0  0  0  0
 22  7  1  0  0  0  0
  8 16  1  0  0  0  0
 18  8  1  0  0  0  0
 19  8  1  0  0  0  0
 15  9  2  0  0  0  0
 27  9  1  0  0  0  0
 12 10  2  0  0  0  0
 11 21  1  0  0  0  0
 26 11  1  0  0  0  0
 20 11  1  0  0  0  0
 29 14  1  0  0  0  0
 15 25  1  0  0  0  0
 16 23  1  0  0  0  0
 24 16  2  0  0  0  0
 17 31  1  1  0  0  0
 17 22  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 23 33  2  0  0  0  0
 24 32  1  0  0  0  0
 25 29  2  0  0  0  0
 34 25  1  0  0  0  0
 26 35  1  0  0  0  0
 26 36  1  0  0  0  0
 28 31  1  0  0  0  0
 30 28  1  0  0  0  0
 32 30  2  0  0  0  0
 33 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,767)
1771

>  <Formula> (1,767)
C26H31Cl2N5O3

>  <MolWeight> (1,767)
532.46204

>  <Cat> (1,767)
S5033

>  <Name> (1,767)
Terconazole

>  <Synonyms> (1,767)
Terazol 3, Terazol 7, Triaconazole, Gyno-Terazol,R42470

>  <Target> (1,767)
Fungal

>  <Form> (1,767)
free base

>  <CAS> (1,767)
67915-31-5

>  <URL> (1,767)
http://selleckchem.com/products/terconazole.html

$$$$
S5049 Thiocolchicoside.cdx
csChFnd80/04182514562D

 39 42  0  0  0  0  0  0  0  0999 V2000
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3692    8.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7341    8.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7617    9.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3692    5.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3415    7.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8286    9.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3692   11.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7341    5.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7415    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8286   10.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7341   11.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0900   11.1417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0456   12.7720    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3834   13.1847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4415    5.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7415    4.5751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8415    5.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  8  1  0  0  0  0
  3  7  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 37  1  0  0  0  0
  9 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  1  0  0  0
 11 16  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 36  1  0  0  0  0
 17 33  1  0  0  0  0
 18 21  2  0  0  0  0
 18 19  1  0  0  0  0
 19 22  1  0  0  0  0
 23 20  1  1  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  6  0  0  0
 27 30  1  0  0  0  0
 27 38  1  1  0  0  0
 28 31  1  1  0  0  0
 28 30  1  0  0  0  0
 30 32  1  6  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
>  <Mol_ID> (1,768)
1772

>  <Formula> (1,768)
C27H33NO10S

>  <MolWeight> (1,768)
563.61662

>  <Cat> (1,768)
S5049

>  <Name> (1,768)
Thiocolchicoside

>  <Synonyms> (1,768)
Thiocolchicine 2-glucoside analog, Coltramyl

>  <Target> (1,768)
GABA Receptor

>  <Form> (1,768)
Phenolic glycosides

>  <CAS> (1,768)
602-41-5

>  <URL> (1,768)
http://selleckchem.com/products/thiocolchicoside.html

$$$$
S5025 Efinaconazole.cdx
csChFnd80/04182514562D

 25 27  0  0  0  0  0  0  0  0999 V2000
    3.8724    4.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2803    6.0564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4394    7.1758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2375    8.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5769    7.9139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6034    6.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1812    2.8128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8921    1.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9272    0.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2586    0.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5524    2.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5133    3.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8575    3.2058    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1444    3.7463    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2937    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3145    5.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6493    2.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4435    3.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2198    2.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4198    0.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364    1.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4390    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4435    4.6187    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4791    1.9508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  6  1  0  0  0  0
  1  2  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 13 14  1  0  0  0  0
  7 14  1  0  0  0  0
 13  1  1  0  0  0  0
 10 15  2  0  0  0  0
 14 16  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
 20 23  1  0  0  0  0
 18 24  1  0  0  0  0
 13 17  1  0  0  0  0
 13 25  1  6  0  0  0
M  END
>  <Mol_ID> (1,769)
1773

>  <Formula> (1,769)
C18H22F2N4O

>  <MolWeight> (1,769)
348.3902864

>  <Cat> (1,769)
S5025

>  <Name> (1,769)
Efinaconazole

>  <Synonyms> (1,769)
KP-103

>  <Target> (1,769)
Fungal

>  <Form> (1,769)
free base

>  <CAS> (1,769)
164650-44-6

>  <URL> (1,769)
http://selleckchem.com/products/efinaconazole.html

$$$$
S5030 Dihydralazine sulphate.cdx
csChFnd80/04182514562D

 19 19  0  0  0  0  0  0  0  0999 V2000
    3.6372    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.1999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.7999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    6.9998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    6.2998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5819    2.2051    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3696    2.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7944    1.5051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2819    3.4175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8819    0.9926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
 11 12  1  0  0  0  0
  4 12  2  0  0  0  0
 13 14  1  0  0  0  0
  1 14  2  0  0  0  0
 15 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,770)
1774

>  <Formula> (1,770)
C8H12N6O4S

>  <MolWeight> (1,770)
288.28368

>  <Cat> (1,770)
S5030

>  <Name> (1,770)
Dihydralazine sulphate

>  <Synonyms> (1,770)
Nepresol; Depressan; 1,4-Dihydrazinophthalazine sulfate; Hydralazine sulfate

>  <Target> (1,770)
Others

>  <Form> (1,770)
sulphate

>  <CAS> (1,770)
7327-87-9

>  <URL> (1,770)
http://selleckchem.com/products/dihydralazine-sulphate.html

$$$$
S5055 Milbemycin Oxime.cdx
csChFnd80/04182514562D

 44 47  0  0  0  0  0  0  0  0999 V2000
    6.0419    4.8818    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8015    4.1615    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8015    2.7210    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0419    2.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0419    6.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2024    4.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4029   10.4437    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2024    2.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4407    2.7210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6412    4.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2024    6.9224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6832    9.7634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4029    9.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2024   11.1239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2024    8.3229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0419    0.6804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4407    4.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9237   10.5236    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6412    6.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8015    6.9224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 29 21  2  0  0  0  0
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 31 34  1  0  0  0  0
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A   36
R
A   44
R=CH3(80%);R=CH2CH3(20%)
M  END
>  <Mol_ID> (1,771)
1775

>  <Formula> (1,771)
C30H40NO7R2

>  <MolWeight> (1,771)
526.6411

>  <Cat> (1,771)
S5055

>  <Name> (1,771)
Milbemycin Oxime

>  <Synonyms> (1,771)
N/A

>  <Target> (1,771)
Parasite

>  <Form> (1,771)
Macrocyclic lactones

>  <CAS> (1,771)
129496-10-2

>  <URL> (1,771)
http://selleckchem.com/products/milbemycin-oxime.html

$$$$
S5059 Pixantrone Maleate.cdx
csChFnd80/04182514562D

 40 40  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    2.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    1.0832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,772)
1776

>  <Formula> (1,772)
C25H27N5O10

>  <MolWeight> (1,772)
557.50938

>  <Cat> (1,772)
S5059

>  <Name> (1,772)
Pixantrone Maleate

>  <Synonyms> (1,772)
BBR-2778

>  <Target> (1,772)
Topoisomerase

>  <Form> (1,772)
dimaleate

>  <CAS> (1,772)
144675-97-8

>  <URL> (1,772)
http://selleckchem.com/products/pixantrone-maleate.html

$$$$
S5063 Trelagliptin succinate.cdx
csChFnd80/04182514562D

 34 35  0  0  0  0  0  0  0  0999 V2000
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  7  1  0  0  0  0
  6  8  1  0  0  0  0
  3 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 12 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 25 20  1  0  0  0  0
 22 26  1  1  0  0  0
  8  9  3  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
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 31 33  1  0  0  0  0
 31 34  2  0  0  0  0
M  END
>  <Mol_ID> (1,773)
1777

>  <Formula> (1,773)
C22H26FN5O6

>  <MolWeight> (1,773)
475.4701432

>  <Cat> (1,773)
S5063

>  <Name> (1,773)
Trelagliptin succinate

>  <Synonyms> (1,773)
SYR472

>  <Target> (1,773)
DPP

>  <Form> (1,773)
succinate

>  <CAS> (1,773)
1029877-94-8

>  <URL> (1,773)
http://selleckchem.com/products/trelagliptin-succinate.html

$$$$
S5070 Mupirocin calcium.cdx
csChFnd80/04182514562D

 77 78  0  0  0  0  0  0  0  0999 V2000
   10.6352   18.8763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   13.0957   17.4767    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.9446   16.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,774)
1778

>  <Formula> (1,774)
C52H90CaO20

>  <MolWeight> (1,774)
1075.337

>  <Cat> (1,774)
S5070

>  <Name> (1,774)
Mupirocin calcium

>  <Synonyms> (1,774)
Pseudomonic acid A

>  <Target> (1,774)
Antibiotics,Bacterial

>  <Form> (1,774)
calcium salt dihydrate

>  <CAS> (1,774)
115074-43-6

>  <URL> (1,774)
http://selleckchem.com/products/mupirocin-calcium.html

$$$$
S5083 Lentinan.cdx
csChFnd80/04182514562D

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A   80
n
A   81
n
M  END
>  <Mol_ID> (1,775)
1779

>  <Formula> (1,775)
C42H70O35R2

>  <MolWeight> (1,775)
1134.9842

>  <Cat> (1,775)
S5083

>  <Name> (1,775)
Lentinan

>  <Synonyms> (1,775)
A823605, Bromoduline

>  <Target> (1,775)
Fungal,Immunology & Inflammation related

>  <Form> (1,775)
Polysaccharides

>  <CAS> (1,775)
37339-90-5

>  <URL> (1,775)
http://selleckchem.com/products/lentinan.html

$$$$
S5091 Geranyl acetate.cdx
csChFnd80/04182514562D

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    9.6998    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9123    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9123    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
M  END
>  <Mol_ID> (1,776)
1780

>  <Formula> (1,776)
C12H20O2

>  <MolWeight> (1,776)
196.286

>  <Cat> (1,776)
S5091

>  <Name> (1,776)
Geranyl acetate

>  <Synonyms> (1,776)
Geraniol acetate, Geranyl ethanoate

>  <Target> (1,776)
Others

>  <Form> (1,776)
free base

>  <CAS> (1,776)
105-87-3

>  <URL> (1,776)
http://selleckchem.com/products/geranyl-acetate.html

$$$$
S5200 Diaveridine.cdx
csChFnd80/04182514562D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.8587    2.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0719    2.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    2.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8587    0.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2851    2.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4301    2.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6535    0.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4957    2.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2851    0.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4301    0.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2177    2.7978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7191    2.0819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4957    4.1866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4946    0.0055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154    0.0156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0048    2.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7191    0.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9307    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,777)
1781

>  <Formula> (1,777)
C13H16N4O2

>  <MolWeight> (1,777)
260.29174

>  <Cat> (1,777)
S5200

>  <Name> (1,777)
Diaveridine

>  <Synonyms> (1,777)
AI3-23935, CCRIS-3784

>  <Target> (1,777)
DHFR

>  <Form> (1,777)
free base

>  <CAS> (1,777)
5355-16-8

>  <URL> (1,777)
http://selleckchem.com/products/diaveridine.html

$$$$
S5206 Benzylpenicillin potassiuM.cdx
csChFnd80/04182514562D

 25 26  0  0  0  0  0  0  0  0999 V2000
    8.7096    2.7775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7096    4.1774    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0172    2.3289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3648    2.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3663    4.1778    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0489    4.5954    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8924    3.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4260    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3749    1.7879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3764    5.1677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9275    2.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9253    4.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4361    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7783    0.6276    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.0241    4.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0342    5.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6618    3.4539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6819    5.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3264    4.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6864    6.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9828    3.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3219    6.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4987    5.5615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0929    0.6259    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 24  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
>  <Mol_ID> (1,778)
1782

>  <Formula> (1,778)
C16H17KN2O4S

>  <MolWeight> (1,778)
372.48048

>  <Cat> (1,778)
S5206

>  <Name> (1,778)
Benzylpenicillin potassium

>  <Synonyms> (1,778)
Penicillin G potassium

>  <Target> (1,778)
Antibiotics

>  <Form> (1,778)
potassium salt

>  <CAS> (1,778)
113-98-4

>  <URL> (1,778)
http://selleckchem.com/products/benzylpenicillin-potassium.html

$$$$
S5208 Ciprofloxacin hydrochloride hydrate.cdx
csChFnd80/04182514562D

 26 27  0  0  0  0  0  0  0  0999 V2000
    6.0623    3.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2800    2.6089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8622    2.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2800    1.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4933    3.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2800    5.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8622    5.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6488    3.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5822    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9822    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4933    4.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2800    6.8133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6488    4.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311    2.6089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7113    5.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311    5.4045    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311    1.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2222    3.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9200    4.7023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7113    6.8133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2222    0.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7042    0.1180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7042    1.5764    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  7 12  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,779)
1783

>  <Formula> (1,779)
C17H21ClFN3O4

>  <MolWeight> (1,779)
385.8177432

>  <Cat> (1,779)
S5208

>  <Name> (1,779)
Ciprofloxacin hydrochloride hydrate

>  <Synonyms> (1,779)
Ciloxan, Ceprimax, Oftacilox,Bay-09867 hydrochloride hydrate

>  <Target> (1,779)
Antibiotics,Bacterial

>  <Form> (1,779)
hydrochloride hydrate

>  <CAS> (1,779)
86393-32-0

>  <URL> (1,779)
http://selleckchem.com/products/ciprofloxacin-hydrochloride-hydrate.html

$$$$
S5211 4-Aminosalicylic acid.cdx
csChFnd80/04182514562D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.1858    2.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4942    1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4849    3.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5860    2.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1121    1.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1943    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1003    3.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2216    1.1644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3486    3.5863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4002    2.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,780)
1784

>  <Formula> (1,780)
C7H7NO3

>  <MolWeight> (1,780)
153.13538

>  <Cat> (1,780)
S5211

>  <Name> (1,780)
4-Aminosalicylic acid

>  <Synonyms> (1,780)
Para-aminosalicylic acid, Aminosalicylic acid, 4-aminosalicylate

>  <Target> (1,780)
Bacterial

>  <Form> (1,780)
free base

>  <CAS> (1,780)
65-49-6

>  <URL> (1,780)
http://selleckchem.com/products/4-aminosalicylic-acid.html

$$$$
INCB39110 (Itacitinib).cdx
csChFnd80/04182514562D

 40 45  0  0  0  0  0  0  0  0999 V2000
    0.0108    2.1093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2070    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4356    2.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2287    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7529    0.2477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5845    1.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7704    2.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2395    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3785    5.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9562    6.3488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5562    6.3596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1133    5.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7878    7.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9140    6.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7457    7.7696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6195    8.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6616    8.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8187    9.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9758   11.0889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1301    7.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0027    6.8831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3871    7.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8989    8.3944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0263    9.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6419    9.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2834    8.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1559    7.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7952    9.9058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6441    6.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5167    5.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9011    5.3183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4130    6.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5404    7.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0049    3.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7018    4.3188    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.3080    3.2951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4931    2.5039    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2597    5.9966    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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M  END
>  <Mol_ID> (1,781)
1785

>  <Formula> (1,781)
C26H23F4N9O

>  <MolWeight> (1,781)
553.5141328

>  <Cat> (1,781)
S7812

>  <Name> (1,781)
Itacitinib (INCB39110)

>  <Synonyms> (1,781)
N/A

>  <Target> (1,781)
JAK

>  <Form> (1,781)
free base

>  <CAS> (1,781)
1334298-90-6

>  <URL> (1,781)
http://selleckchem.com/products/itacitinib-incb39110.html

$$$$
GDC-0810.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (1,782)
1786

>  <Formula> (1,782)
C26H20ClFN2O2

>  <MolWeight> (1,782)
446.9006032

>  <Cat> (1,782)
S7855

>  <Name> (1,782)
Brilanestrant (GDC-0810)

>  <Synonyms> (1,782)
ARN-810

>  <Target> (1,782)
Estrogen/progestogen Receptor

>  <Form> (1,782)
free base

>  <CAS> (1,782)
1365888-06-7

>  <URL> (1,782)
http://selleckchem.com/products/brilanestrant-gdc-0810-arn-810.html

$$$$
S5052 Granisetron.cdx
csChFnd80/04182514562D

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 10  4  1  0  0  0  0
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M  END
>  <Mol_ID> (1,783)
1787

>  <Formula> (1,783)
C18H24N4O

>  <MolWeight> (1,783)
312.40936

>  <Cat> (1,783)
S5052

>  <Name> (1,783)
Granisetron

>  <Synonyms> (1,783)
Sancuso, Kevatril, Granisetronum, Sustol

>  <Target> (1,783)
5-HT Receptor

>  <Form> (1,783)
Serotonin 5-HT3 receptor

>  <CAS> (1,783)
109889-09-0

>  <URL> (1,783)
http://selleckchem.com/products/granisetron.html

$$$$
S5058 Revaprazan Hydrochloride.cdx
csChFnd80/04182514562D

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 10  2  1  0  0  0  0
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M  END
>  <Mol_ID> (1,784)
1788

>  <Formula> (1,784)
C22H24ClFN4

>  <MolWeight> (1,784)
398.9041632

>  <Cat> (1,784)
S5058

>  <Name> (1,784)
Revaprazan Hydrochloride

>  <Synonyms> (1,784)
YH1885

>  <Target> (1,784)
ATPase,Proton Pump

>  <Form> (1,784)
HCl

>  <CAS> (1,784)
178307-42-1

>  <URL> (1,784)
http://selleckchem.com/products/revaprazan-hydrochloride.html

$$$$
S5062 Daclatasvir Digydrochloride.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (1,785)
1789

>  <Formula> (1,785)
C40H52Cl2N8O6

>  <MolWeight> (1,785)
811.79688

>  <Cat> (1,785)
S5062

>  <Name> (1,785)
Daclatasvir Dihydrochloride

>  <Synonyms> (1,785)
N/A

>  <Target> (1,785)
HCV Protease

>  <Form> (1,785)
dihydrochloride

>  <CAS> (1,785)
1009119-65-6

>  <URL> (1,785)
https://www.selleckchem.com/products/daclatasvir-dihydrochloride.html

$$$$
S5066 Pramipexole dihydrochloride.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (1,786)
1790

>  <Formula> (1,786)
C10H19Cl2N3S

>  <MolWeight> (1,786)
284.24896

>  <Cat> (1,786)
S5066

>  <Name> (1,786)
Pramipexole dihydrochloride

>  <Synonyms> (1,786)
SND919

>  <Target> (1,786)
Dopamine Receptor

>  <Form> (1,786)
dihydrochloride

>  <CAS> (1,786)
104632-25-9

>  <URL> (1,786)
http://selleckchem.com/products/pramipexole-dihydrochloride.html

$$$$
S5074 Argatroban Monohydrate.cdx
csChFnd80/04182514562D

 36 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,787)
1791

>  <Formula> (1,787)
C23H38N6O6S

>  <MolWeight> (1,787)
526.64942

>  <Cat> (1,787)
S5074

>  <Name> (1,787)
Argatroban Monohydrate

>  <Synonyms> (1,787)
Argatroban hydrate, Argipidine,MCI-9038 Monohydrate

>  <Target> (1,787)
Thrombin

>  <Form> (1,787)
Thrombin inhibitors

>  <CAS> (1,787)
141396-28-3

>  <URL> (1,787)
http://selleckchem.com/products/argatroban-monohydrate.html

$$$$
S5075 Acotiamide.cdx
csChFnd80/04182514562D

 31 32  0  0  0  0  0  0  0  0999 V2000
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   11.4850    5.3690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,788)
1792

>  <Formula> (1,788)
C21H30N4O5S

>  <MolWeight> (1,788)
450.5517

>  <Cat> (1,788)
S5075

>  <Name> (1,788)
Acotiamide

>  <Synonyms> (1,788)
Acofide, Z388

>  <Target> (1,788)
AChR

>  <Form> (1,788)
free base

>  <CAS> (1,788)
185106-16-5

>  <URL> (1,788)
http://selleckchem.com/products/acotiamide.html

$$$$
S5077 Regorafenib Monohydrate.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (1,789)
1793

>  <Formula> (1,789)
C21H17ClF4N4O4

>  <MolWeight> (1,789)
500.8306928

>  <Cat> (1,789)
S5077

>  <Name> (1,789)
Regorafenib (BAY-734506) Monohydrate

>  <Synonyms> (1,789)
Fluoro-sorafenib, Resihance, Stivarga, regorafaenib monohydrate

>  <Target> (1,789)
c-Kit,c-RET,PDGFR,Raf,VEGFR

>  <Form> (1,789)
monohydrate

>  <CAS> (1,789)
1019206-88-2

>  <URL> (1,789)
http://selleckchem.com/products/regorafenib-monohydrate.html

$$$$
S5079 Sitagliptin.cdx
csChFnd80/04182514562D

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   13.4915    2.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,790)
1794

>  <Formula> (1,790)
C16H15F6N5O

>  <MolWeight> (1,790)
407.3136192

>  <Cat> (1,790)
S5079

>  <Name> (1,790)
Sitagliptin

>  <Synonyms> (1,790)
MK-0431

>  <Target> (1,790)
DPP

>  <Form> (1,790)
free base

>  <CAS> (1,790)
486460-32-6

>  <URL> (1,790)
http://selleckchem.com/products/sitagliptin.html

$$$$
S5100 Pralidoxime Iodide.cdx
csChFnd80/04182514562D

 11 10  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,791)
1795

>  <Formula> (1,791)
C7H9IN2O

>  <MolWeight> (1,791)
264.06363

>  <Cat> (1,791)
S5100

>  <Name> (1,791)
Pralidoxime Iodide

>  <Synonyms> (1,791)
2-PAM

>  <Target> (1,791)
AChR

>  <Form> (1,791)
iodide salt

>  <CAS> (1,791)
94-63-3

>  <URL> (1,791)
http://selleckchem.com/products/pralidoxime-lodide.html

$$$$
S4851 Tafluprost.cdx
csChFnd80/04182514562D

 34 35  0  0  0  0  0  0  0  0999 V2000
    2.1424    2.2755    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3400    1.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7886    1.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6574    2.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3532    6.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,792)
1796

>  <Formula> (1,792)
C25H34F2O5

>  <MolWeight> (1,792)
452.5312664

>  <Cat> (1,792)
S4851

>  <Name> (1,792)
Tafluprost

>  <Synonyms> (1,792)
AFP-168,MK2452

>  <Target> (1,792)
Prostaglandin Receptor

>  <Form> (1,792)
Prostaglandin analogue

>  <CAS> (1,792)
209860-87-7

>  <URL> (1,792)
http://selleckchem.com/products/tafluprost.html

$$$$
S4862 Squalene.cdx
csChFnd80/04182514562D

 30 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,793)
1797

>  <Formula> (1,793)
C30H50

>  <MolWeight> (1,793)
410.718

>  <Cat> (1,793)
S4862

>  <Name> (1,793)
Squalene

>  <Synonyms> (1,793)
Spinacene, Supraene, trans-Squalene

>  <Target> (1,793)
Fungal

>  <Form> (1,793)
free base

>  <CAS> (1,793)
111-02-4

>  <URL> (1,793)
http://selleckchem.com/products/squalene.html

$$$$
S4872 Titanium tetrafluoride.cdx
csChFnd80/04182514562D

  5  4  0  0  0  0  0  0  0  0999 V2000
    1.4000    1.4000    0.0000 Ti  0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
M  END
>  <Mol_ID> (1,794)
1798

>  <Formula> (1,794)
F4Ti

>  <MolWeight> (1,794)
123.8606128

>  <Cat> (1,794)
S4872

>  <Name> (1,794)
Titanium tetrafluoride

>  <Synonyms> (1,794)
N/A

>  <Target> (1,794)
Others

>  <Form> (1,794)
salt

>  <CAS> (1,794)
7783-63-3

>  <URL> (1,794)
http://selleckchem.com/products/titanium-tetrafluoride.html

$$$$
S5027 Mebeverine Hydrochloride.cdx
csChFnd80/04182514562D

 32 32  0  0  0  0  0  0  0  0999 V2000
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2374    2.2024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,795)
1799

>  <Formula> (1,795)
C25H36ClNO5

>  <MolWeight> (1,795)
466.01004

>  <Cat> (1,795)
S5027

>  <Name> (1,795)
Mebeverine Hydrochloride

>  <Synonyms> (1,795)
Duspatalin Hydrochloride, Duspatal Hydrochloride, Colofac Hydrochloride

>  <Target> (1,795)
Others

>  <Form> (1,795)
hydrochloride

>  <CAS> (1,795)
2753-45-9

>  <URL> (1,795)
http://selleckchem.com/products/mebeverine-hydrochlo.html

$$$$
S5034 Melitracen hydrochloride.cdx
csChFnd80/04182514562D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.4285    3.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    4.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4285    1.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    4.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532    3.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    5.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    1.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    1.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532    1.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0653    4.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8491    6.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9369    0.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0653    1.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2777    3.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2777    1.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 10  1  0  0  0  0
  8 15  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,796)
1800

>  <Formula> (1,796)
C21H26ClN

>  <MolWeight> (1,796)
327.89084

>  <Cat> (1,796)
S5034

>  <Name> (1,796)
Melitracen hydrochloride

>  <Synonyms> (1,796)
Thymeol hydrochloride

>  <Target> (1,796)
Dopamine Receptor

>  <Form> (1,796)
hydrochloride

>  <CAS> (1,796)
10563-70-9

>  <URL> (1,796)
http://selleckchem.com/products/melitracen-hydrochloride.html

$$$$
S5042 Bevantolol hydrochloride.cdx
csChFnd80/04182514562D

 26 26  0  0  0  0  0  0  0  0999 V2000
   15.6701    0.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6701    2.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4757    0.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8564    0.0752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4757    2.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8564    2.8649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2478    0.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0758    0.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2478    2.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0758    2.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0533    2.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8589    2.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6308    2.8649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2338    2.8649    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0391    2.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2338    4.2433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
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  2  5  1  0  0  0  0
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  6 10  1  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
>  <Mol_ID> (1,797)
1801

>  <Formula> (1,797)
C20H28ClNO4

>  <MolWeight> (1,797)
381.89362

>  <Cat> (1,797)
S5042

>  <Name> (1,797)
Bevantolol hydrochloride

>  <Synonyms> (1,797)
NC-1400 hydrochloride

>  <Target> (1,797)
Adrenergic Receptor

>  <Form> (1,797)
hydrochloride

>  <CAS> (1,797)
42864-78-8

>  <URL> (1,797)
http://selleckchem.com/products/bevantolol-hydrochloride.html

$$$$
S5073 Donepezil.cdx
csChFnd80/04182514562D

 28 31  0  0  0  0  0  0  0  0999 V2000
    4.8357    6.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8357    5.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1994    7.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6265    7.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6265    4.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0056    6.0697    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,798)
1802

>  <Formula> (1,798)
C24H29NO3

>  <MolWeight> (1,798)
379.49196

>  <Cat> (1,798)
S5073

>  <Name> (1,798)
Donepezil

>  <Synonyms> (1,798)
Aricept, Donepezilo

>  <Target> (1,798)
AChR

>  <Form> (1,798)
free base

>  <CAS> (1,798)
120014-06-4

>  <URL> (1,798)
http://selleckchem.com/products/donepezil.html

$$$$
S5082VitaminK2.cdx
csChFnd80/04182514562D

 33 34  0  0  0  0  0  0  0  0999 V2000
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    4.8496    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,799)
1803

>  <Formula> (1,799)
C31H40O2

>  <MolWeight> (1,799)
444.6481

>  <Cat> (1,799)
S5082

>  <Name> (1,799)
Vitamin K2

>  <Synonyms> (1,799)
Menaquinone

>  <Target> (1,799)
Vitamin

>  <Form> (1,799)
free base

>  <CAS> (1,799)
863-61-6

>  <URL> (1,799)
http://selleckchem.com/products/vitamin-k2.html

$$$$
S5222 Coluracetam.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (1,800)
1804

>  <Formula> (1,800)
C19H23N3O3

>  <MolWeight> (1,800)
341.40422

>  <Cat> (1,800)
S5222

>  <Name> (1,800)
Coluracetam

>  <Synonyms> (1,800)
MKC-231, BCI-540

>  <Target> (1,800)
GluR

>  <Form> (1,800)
free base

>  <CAS> (1,800)
135463-81-9

>  <URL> (1,800)
http://selleckchem.com/products/coluracetam.html

$$$$
S5245 Raltegravir potassium.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (1,801)
1805

>  <Formula> (1,801)
C20H20FKN6O5

>  <MolWeight> (1,801)
482.5067032

>  <Cat> (1,801)
S5245

>  <Name> (1,801)
Raltegravir potassium

>  <Synonyms> (1,801)
MK-0518 potassium

>  <Target> (1,801)
Integrase

>  <Form> (1,801)
potassium salt

>  <CAS> (1,801)
871038-72-1

>  <URL> (1,801)
http://selleckchem.com/products/raltegravir-potassium.html

$$$$
S5307 2'-deoxy-2'-fluoro-2'-C-methyluridine.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (1,802)
1806

>  <Formula> (1,802)
C10H13FN2O5

>  <MolWeight> (1,802)
260.2190232

>  <Cat> (1,802)
S5307

>  <Name> (1,802)
PSI-6206 (GS-331007)

>  <Synonyms> (1,802)
RO-2433

>  <Target> (1,802)
HCV Protease

>  <Form> (1,802)
free base

>  <CAS> (1,802)
863329-66-2

>  <URL> (1,802)
http://selleckchem.com/products/psi-6206-ro-2433-gs-331007.html

$$$$
S5403 Ombitasvir(ABT-267).cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (1,803)
1807

>  <Formula> (1,803)
C50H67N7O8

>  <MolWeight> (1,803)
894.10908

>  <Cat> (1,803)
S5403

>  <Name> (1,803)
Ombitasvir (ABT-267)

>  <Synonyms> (1,803)
N/A

>  <Target> (1,803)
HCV Protease

>  <Form> (1,803)
free base

>  <CAS> (1,803)
1258226-87-7

>  <URL> (1,803)
http://selleckchem.com/products/ombitasvir-abt-267.html

$$$$
S5404 Paritaprevir(ABT-450).cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (1,804)
1808

>  <Formula> (1,804)
C40H43N7O7S

>  <MolWeight> (1,804)
765.87712

>  <Cat> (1,804)
S5404

>  <Name> (1,804)
Paritaprevir (ABT-450)

>  <Synonyms> (1,804)
N/A

>  <Target> (1,804)
HCV Protease

>  <Form> (1,804)
free base

>  <CAS> (1,804)
1216941-48-8

>  <URL> (1,804)
http://selleckchem.com/products/paritaprevir-abt-450.html

$$$$
S4889 Perospirone hydrochloride.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (1,805)
1809

>  <Formula> (1,805)
C23H31ClN4O2S

>  <MolWeight> (1,805)
463.03584

>  <Cat> (1,805)
S4889

>  <Name> (1,805)
Perospirone hydrochloride

>  <Synonyms> (1,805)
SM-9018 hydrochloride

>  <Target> (1,805)
5-HT Receptor,Dopamine Receptor

>  <Form> (1,805)
hydrochloride

>  <CAS> (1,805)
129273-38-7

>  <URL> (1,805)
http://selleckchem.com/products/perospirone-hydrochloride.html

$$$$
S4999 Avermectin B1.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (1,806)
1810

>  <Formula> (1,806)
C48H72O14

>  <MolWeight> (1,806)
873.07688

>  <Cat> (1,806)
S4999

>  <Name> (1,806)
Avermectin B1

>  <Synonyms> (1,806)
abamectin

>  <Target> (1,806)
Parasite

>  <Form> (1,806)
Macrocyclic lactones

>  <CAS> (1,806)
71751-41-2

>  <URL> (1,806)
http://selleckchem.com/products/avermectin.html

$$$$
S5060 Metadoxine.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (1,807)
1811

>  <Formula> (1,807)
C13H18N2O6

>  <MolWeight> (1,807)
298.29182

>  <Cat> (1,807)
S5060

>  <Name> (1,807)
Metadoxine

>  <Synonyms> (1,807)
Metadoxil, Metasin, pyridoxine-pyrrolidone carboxylat

>  <Target> (1,807)
5-HT Receptor

>  <Form> (1,807)
salt

>  <CAS> (1,807)
74536-44-0

>  <URL> (1,807)
http://selleckchem.com/products/metadoxine.html

$$$$
S5227 Erythromycin thiocyanate.cdx
csChFnd80/04182514562D

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 15 23  1  6  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  2  0  0  0  0
 19 28  1  0  0  0  0
 19 29  1  6  0  0  0
 21 30  1  6  0  0  0
 21 28  1  0  0  0  0
 22 31  1  0  0  0  0
 22 32  2  0  0  0  0
 24 33  1  0  0  0  0
 25 34  1  0  0  0  0
 26 35  1  0  0  0  0
 29 36  1  0  0  0  0
 29 37  1  0  0  0  0
 31 38  1  0  0  0  0
 31 39  1  1  0  0  0
 33 40  1  0  0  0  0
 33 41  1  1  0  0  0
 33 42  1  6  0  0  0
 34 43  1  6  0  0  0
 34 40  1  0  0  0  0
 35 44  1  0  0  0  0
 35 45  1  6  0  0  0
 38 46  1  1  0  0  0
 38 44  1  0  0  0  0
 40 47  1  1  0  0  0
 41 48  1  0  0  0  0
 44 49  1  6  0  0  0
 44 50  1  1  0  0  0
 45 51  1  0  0  0  0
 54 55  3  0  0  0  0
 54 56  1  0  0  0  0
M  END
>  <Mol_ID> (1,808)
1812

>  <Formula> (1,808)
C38H68N2O13S

>  <MolWeight> (1,808)
793.01712

>  <Cat> (1,808)
S5227

>  <Name> (1,808)
Erythromycin thiocyanate

>  <Synonyms> (1,808)
N/A

>  <Target> (1,808)
Antibiotics,Bacterial

>  <Form> (1,808)
thiocyanate

>  <CAS> (1,808)
7704-67-8

>  <URL> (1,808)
http://selleckchem.com/products/erythromycin-thiocyanate.html

$$$$
S5228 Minoxidil sulphate.cdx
csChFnd80/04182514562D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.4062    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    5.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4095    6.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6186    4.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6166    5.4560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6171    1.2133    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4062    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4095    7.5728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8310    3.3326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9166    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3166    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8295    0.5133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2182    8.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6185    8.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6193    9.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2182    9.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4109   10.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  1  1  0  0  0  0
  8  1  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
 13  3  2  0  0  0  0
  4  6  1  0  0  0  0
  9  4  1  0  0  0  0
  6  5  2  0  0  0  0
 10  5  1  0  0  0  0
  7  8  1  0  0  0  0
 11  7  2  0  0  0  0
 12  7  2  0  0  0  0
 14  7  1  0  0  0  0
 15  9  1  0  0  0  0
 16  9  1  0  0  0  0
 18 15  1  0  0  0  0
 17 16  1  0  0  0  0
 19 17  1  0  0  0  0
 19 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,809)
1813

>  <Formula> (1,809)
C9H15N5O4S

>  <MolWeight> (1,809)
289.3115

>  <Cat> (1,809)
S5228

>  <Name> (1,809)
Minoxidil sulphate

>  <Synonyms> (1,809)
U-58838

>  <Target> (1,809)
Others

>  <Form> (1,809)
free base

>  <CAS> (1,809)
83701-22-8

>  <URL> (1,809)
http://selleckchem.com/products/minoxidil-sulphate.html

$$$$
S5229 Isosorbide dinitrate.cdx
csChFnd80/04182514562D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.1387    3.3835    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1387    4.7729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4563    2.9667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7807    2.9445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7629    5.1851    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4204    5.2121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2540    4.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8866    1.6224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9293    4.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3237    6.5386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2758    1.3400    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.9492    6.8536    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.7238    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1900    2.3573    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5711    8.2070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.8496    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.1433    1.9943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1073    6.1666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 17  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 18  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  4  9  1  0  0  0  0
  5 10  1  6  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,810)
1814

>  <Formula> (1,810)
C6H8N2O8

>  <MolWeight> (1,810)
236.13632

>  <Cat> (1,810)
S5229

>  <Name> (1,810)
Isosorbide dinitrate

>  <Synonyms> (1,810)
Sorbide nitrate, Sorbidnitrate, Isordil, Nitrosorbide

>  <Target> (1,810)
Guanylate Cyclase,NOS

>  <Form> (1,810)
free base

>  <CAS> (1,810)
87-33-2

>  <URL> (1,810)
http://selleckchem.com/products/isosorbide-dinitrate.html

$$$$
S5269 J147.cdx
csChFnd80/04182514562D

 25 26  0  0  0  0  0  0  0  0999 V2000
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3995    3.6876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9995    6.1124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  4  5  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  2  0  0  0  0
 13 14  1  0  0  0  0
  9 13  1  0  0  0  0
  6  7  1  0  0  0  0
  5  6  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 18 21  1  0  0  0  0
 16 22  1  0  0  0  0
  4 15  1  0  0  0  0
  1  4  1  0  0  0  0
  2 23  1  0  0  0  0
  2 24  1  0  0  0  0
  2 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,811)
1815

>  <Formula> (1,811)
C18H17F3N2O2

>  <MolWeight> (1,811)
350.3349896

>  <Cat> (1,811)
S5269

>  <Name> (1,811)
J147

>  <Synonyms> (1,811)
N/A

>  <Target> (1,811)
MAO

>  <Form> (1,811)
free base

>  <CAS> (1,811)
1146963-51-0

>  <URL> (1,811)
http://selleckchem.com/products/j147.html

$$$$
S5273 Canrenone.cdx
csChFnd80/04182514562D

 28 32  0  0  0  0  0  0  0  0999 V2000
    8.4670    4.5554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1590    4.2459    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3253    3.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7163    5.1770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4987    5.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1715    2.7853    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9789    4.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9569    5.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4299    2.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5682    6.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1535    6.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0284    2.1168    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7948    4.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5871    7.5609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8113    2.7975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0284    0.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6559    2.1622    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8897    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6559    0.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4510    2.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6188    3.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4758    0.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2256    2.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2256    0.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1715    1.5103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9789    3.5568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8318    1.4277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  1  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6  9  1  0  0  0  0
  6 26  1  6  0  0  0
  7 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 11  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 27  1  1  0  0  0
 13 15  1  0  0  0  0
 15 17  1  0  0  0  0
 15 28  1  6  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  1  0  0  0
 18 19  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
>  <Mol_ID> (1,812)
1816

>  <Formula> (1,812)
C22H28O3

>  <MolWeight> (1,812)
340.45592

>  <Cat> (1,812)
S5273

>  <Name> (1,812)
Canrenone

>  <Synonyms> (1,812)
Aldadiene, SC-9376, RP-11614, 6,7-Dehydro-7¦Á-desthioacetylspironolactone

>  <Target> (1,812)
Mineralocorticoid Receptor

>  <Form> (1,812)
free base

>  <CAS> (1,812)
976-71-6

>  <URL> (1,812)
http://selleckchem.com/products/canrenone.html

$$$$
S5274 GS967.cdx
csChFnd80/04182514562D

 24 26  0  0  0  0  0  0  0  0999 V2000
    9.7001    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4887    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2753    0.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2725    2.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4843    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6979    2.1019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8533    1.4053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0322    0.2713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0286    2.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4592    3.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8897    5.2009    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7913    3.4382    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1270    4.2993    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0601    2.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    2.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6346    2.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6283    4.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437    4.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0573    4.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.8799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    4.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9187    2.9569    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4798    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5187    5.3817    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  6  9  1  0  0  0  0
  1  8  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  9 10  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 17 20  1  0  0  0  0
  4 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,813)
1817

>  <Formula> (1,813)
C14H7F6N3O

>  <MolWeight> (1,813)
347.2152992

>  <Cat> (1,813)
S5274

>  <Name> (1,813)
GS967

>  <Synonyms> (1,813)
GS458967

>  <Target> (1,813)
Sodium Channel

>  <Form> (1,813)
free base

>  <CAS> (1,813)
1262618-39-2

>  <URL> (1,813)
http://selleckchem.com/products/gs967.html

$$$$
S5282 Lactitol monohydrate.cdx
csChFnd80/04182514562D

 24 23  0  0  0  0  0  0  0  0999 V2000
   10.9118    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0621    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2125    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2780    0.4888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  1  0  0  0
 22 23  1  0  0  0  0
 13 21  1  0  0  0  0
 13  8  1  1  0  0  0
M  END
>  <Mol_ID> (1,814)
1818

>  <Formula> (1,814)
C12H26O12

>  <MolWeight> (1,814)
362.32764

>  <Cat> (1,814)
S5282

>  <Name> (1,814)
Lactitol monohydrate

>  <Synonyms> (1,814)
N/A

>  <Target> (1,814)
Others

>  <Form> (1,814)
hydrate

>  <CAS> (1,814)
81025-04-9

>  <URL> (1,814)
http://selleckchem.com/products/lactitol-monohydrate.html

$$$$
S5284 Adenosine 5'-monophosphate monohydrate.cdx
csChFnd80/04182514562D

 24 25  0  0  0  0  0  0  0  0999 V2000
    6.3849    5.3916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6945    5.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9662    4.0557    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5592    6.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7023    7.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9184    5.1345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6719    3.6269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8047    2.9478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3717    7.6632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9178    7.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1143    5.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6644    2.2266    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0133    1.8154    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2045    2.9478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1285    7.2438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9178    9.3406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5372    1.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4674    0.4911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2545    1.9575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1273    1.1273    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.9575    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2970    2.2545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0907    5.8283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  1  0  0  0
 12 13  1  0  0  0  0
 13 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
M  END
>  <Mol_ID> (1,815)
1819

>  <Formula> (1,815)
C10H16N5O8P

>  <MolWeight> (1,815)
365.236501

>  <Cat> (1,815)
S5284

>  <Name> (1,815)
Adenosine 5'-monophosphate monohydrate

>  <Synonyms> (1,815)
5'-Adenylic acid, 5'-AMP

>  <Target> (1,815)
AMPK

>  <Form> (1,815)
hydrate

>  <CAS> (1,815)
18422-05-4

>  <URL> (1,815)
http://selleckchem.com/products/adenosine-5-monophosphate-monohydrate.html

$$$$
S5311 Pyridoxal phosphate.cdx
csChFnd80/04182514562D

 17 17  0  0  0  0  0  0  0  0999 V2000
    6.0545    4.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0545    2.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8327    2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6209    2.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8230    0.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0351    0.0077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2533    0.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4652    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2647    2.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4766    2.8035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.9133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1801    2.8369    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.8987    4.0815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4119    2.1258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4994    1.6578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664    4.9150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2  9  2  0  0  0  0
  1 11  2  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
  4 14  1  0  0  0  0
  1 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,816)
1820

>  <Formula> (1,816)
C8H10NO6P

>  <MolWeight> (1,816)
247.141861

>  <Cat> (1,816)
S5311

>  <Name> (1,816)
Pyridoxal phosphate

>  <Synonyms> (1,816)
pyridoxal 5'-phosphate, PAL-P, PLP, Vitamin B6 phosphate

>  <Target> (1,816)
Vitamin

>  <Form> (1,816)
free base

>  <CAS> (1,816)
54-47-7

>  <URL> (1,816)
http://selleckchem.com/products/pyridoxal-phosphate.html

$$$$
S5312  Urolithin A.cdx
csChFnd80/04182514562D

 17 19  0  0  0  0  0  0  0  0999 V2000
    6.0494    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8328    4.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6245    3.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    2.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0577    2.1023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8245    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0327    6.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2490    5.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2576    4.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    1.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1997    3.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4080    4.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4572    6.3076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  2  7  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  3 14  2  0  0  0  0
  4 11  2  0  0  0  0
  5 15  2  0  0  0  0
 12 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,817)
1821

>  <Formula> (1,817)
C13H8O4

>  <MolWeight> (1,817)
228.20022

>  <Cat> (1,817)
S5312

>  <Name> (1,817)
Urolithin A

>  <Synonyms> (1,817)
3,8-Dihydroxy Urolithin; 2',7-Dihydroxy-3,4-benzocoumarin

>  <Target> (1,817)
Mitophagy

>  <Form> (1,817)
free base

>  <CAS> (1,817)
1143-70-0

>  <URL> (1,817)
http://selleckchem.com/products/urolithin-a.html

$$$$
S5402 Dasabuvir(ABT-333).cdx
csChFnd80/04182514562D

 35 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.5124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  2  0  0  0  0
  9  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 29  1  0  0  0  0
 29 12  2  0  0  0  0
 12 11  1  0  0  0  0
 11 10  2  0  0  0  0
 10  8  1  0  0  0  0
 13 14  2  0  0  0  0
 13 27  1  0  0  0  0
 27 25  2  0  0  0  0
 25 24  1  0  0  0  0
 24 15  2  0  0  0  0
 15 14  1  0  0  0  0
 17 16  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 16  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
 12 13  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
 20 21  2  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
  2 30  2  0  0  0  0
  2 31  2  0  0  0  0
 26 32  1  0  0  0  0
 26 33  1  0  0  0  0
 26 34  1  0  0  0  0
 28 35  1  0  0  0  0
M  END
>  <Mol_ID> (1,818)
1822

>  <Formula> (1,818)
C26H27N3O5S

>  <MolWeight> (1,818)
493.57468

>  <Cat> (1,818)
S5402

>  <Name> (1,818)
Dasabuvir (ABT-333)

>  <Synonyms> (1,818)
N/A

>  <Target> (1,818)
HCV Protease

>  <Form> (1,818)
free base

>  <CAS> (1,818)
1132935-63-7

>  <URL> (1,818)
http://selleckchem.com/products/dasabuvir-abt-333.html

$$$$
S5321 Y15.cdx
csChFnd80/04182514562D

 14 10  0  0  0  0  0  0  0  0999 V2000
    7.1296    0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1296    2.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3200    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9158    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3200    2.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5338    0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7510    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4000   10.4001    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  7  8  2  0  0  0  0
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M  END
>  <Mol_ID> (1,819)
1823

>  <Formula> (1,819)
C6H14Cl4N4

>  <MolWeight> (1,819)
284.01416

>  <Cat> (1,819)
S5321

>  <Name> (1,819)
Y15

>  <Synonyms> (1,819)
1,2,4,5-Benzenetetraamine tetrahydrochloride, FAK inhibitor 14

>  <Target> (1,819)
FAK

>  <Form> (1,819)
tetrahydrochloride

>  <CAS> (1,819)
4506-66-5

>  <URL> (1,819)
http://selleckchem.com/products/y15.html

$$$$
S5484 Rimantadine Hydrochloride.cdx
csChFnd80/04182514562D

 14 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0910    1.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3613    0.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2939    0.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6491    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5663    1.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3568    1.9584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3037    3.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0832    2.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5832    2.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3020    4.4776    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5166    5.1811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0857    5.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7557    2.6664    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  3  7  1  0  0  0  0
  2  9  1  0  0  0  0
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 10  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 11 12  1  0  0  0  0
  1  2  1  0  0  0  0
 11 13  1  0  0  0  0
  1  3  1  0  0  0  0
M  END
>  <Mol_ID> (1,820)
1824

>  <Formula> (1,820)
C12H22ClN

>  <MolWeight> (1,820)
215.76278

>  <Cat> (1,820)
S5484

>  <Name> (1,820)
Rimantadine Hydrochloride

>  <Synonyms> (1,820)
N/A

>  <Target> (1,820)
DNA/RNA Synthesis

>  <Form> (1,820)
hydrochloride

>  <CAS> (1,820)
1501-84-4

>  <URL> (1,820)
http://selleckchem.com/products/rimantadine-hydrochloride.html

$$$$
S5215 Abacavir.cdx
csChFnd80/04182514562D

 21 24  0  0  0  0  0  0  0  0999 V2000
    3.8365    7.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8313    6.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6292    8.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1696    8.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1612    5.9723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6216    5.7174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6292    9.9144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4170    7.8220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9883    7.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5889    4.6392    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4106    6.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4187   10.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7620    3.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9185    4.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1981    5.7241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6523   11.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5798    2.3738    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
 10  5  1  1  0  0  0
  5  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  2  0  0  0  0
 16 17  1  0  0  0  0
 18 20  1  1  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,821)
1825

>  <Formula> (1,821)
C14H18N6O

>  <MolWeight> (1,821)
286.33232

>  <Cat> (1,821)
S5215

>  <Name> (1,821)
Abacavir (1592U89)

>  <Synonyms> (1,821)
N/A

>  <Target> (1,821)
Reverse Transcriptase

>  <Form> (1,821)
free base

>  <CAS> (1,821)
136470-78-5

>  <URL> (1,821)
http://selleckchem.com/products/abacavir.html

$$$$
S5243 Ruxolitinib  Phosphate.cdx
csChFnd80/04182514562D

 28 30  0  0  0  0  0  0  0  0999 V2000
    1.2083    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7478    2.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5709    1.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7480    0.2605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0813    5.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5139    6.3506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9141    6.3506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3465    5.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7371    7.4831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1678    8.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1295    7.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6521   10.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7984    9.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9496    8.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7726    9.5979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7640    2.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1591    4.2180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5542    2.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  6  4  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  9  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 14 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 13  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  3  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,822)
1826

>  <Formula> (1,822)
C17H21N6O4P

>  <MolWeight> (1,822)
404.360201

>  <Cat> (1,822)
S5243

>  <Name> (1,822)
Ruxolitinib Phosphate

>  <Synonyms> (1,822)
INCB018424, INC424

>  <Target> (1,822)
Apoptosis related,Autophagy,JAK,Mitophagy

>  <Form> (1,822)
phosphate

>  <CAS> (1,822)
1092939-17-7

>  <URL> (1,822)
http://selleckchem.com/products/ruxolitinib-phosphate.html

$$$$
S5253 Cisapride.cdx
csChFnd80/04182514562D

 32 34  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9741    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  1  0  0  0  0
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  3  8  2  0  0  0  0
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  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
 12  7  1  1  0  0  0
  9 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  1  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,823)
1827

>  <Formula> (1,823)
C23H29ClFN3O4

>  <MolWeight> (1,823)
465.9454632

>  <Cat> (1,823)
S5253

>  <Name> (1,823)
Cisapride (R 51619)

>  <Synonyms> (1,823)
Kaudalit, Kinestase, Prepulsid, Presid, Pridesia, Propulsid

>  <Target> (1,823)
5-HT Receptor

>  <Form> (1,823)
Benzamide 

>  <CAS> (1,823)
81098-60-4

>  <URL> (1,823)
http://selleckchem.com/products/cisapride.html

$$$$
S5257 Doxapram.cdx
csChFnd80/04182514562D

 28 31  0  0  0  0  0  0  0  0999 V2000
    4.9897    4.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487    5.5703    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8390    2.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5897    4.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3600    3.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1284    6.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    6.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Formula> (1,824)
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378.5072

>  <Cat> (1,824)
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>  <Name> (1,824)
Doxapram

>  <Synonyms> (1,824)
N/A

>  <Target> (1,824)
Potassium Channel

>  <Form> (1,824)
free base

>  <CAS> (1,824)
309-29-5

>  <URL> (1,824)
http://selleckchem.com/products/doxapram.html

$$$$
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csChFnd80/04182514562D

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>  <Mol_ID> (1,825)
1829

>  <Formula> (1,825)
C43H65FN6O10

>  <MolWeight> (1,825)
845.0088032

>  <Cat> (1,825)
S5268

>  <Name> (1,825)
Solithromycin

>  <Synonyms> (1,825)
CEM-101, OP-1068

>  <Target> (1,825)
Antibiotics,Bacterial

>  <Form> (1,825)
free base

>  <CAS> (1,825)
760981-83-7

>  <URL> (1,825)
http://selleckchem.com/products/solithromycin.html

$$$$
S5314 HTHQ.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (1,826)
1830

>  <Formula> (1,826)
C15H24O2

>  <MolWeight> (1,826)
236.34986

>  <Cat> (1,826)
S5314

>  <Name> (1,826)
HTHQ (1-O-Hexyl-2,3,5-trimethylhydroquinone)

>  <Synonyms> (1,826)
N/A

>  <Target> (1,826)
ROS

>  <Form> (1,826)
Hydroquinones

>  <CAS> (1,826)
148081-72-5

>  <URL> (1,826)
http://selleckchem.com/products/hthq-1-o-hexyl-2-3-5-trimethylhydroquinone.html

$$$$
S5316 NU2058.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (1,827)
1831

>  <Formula> (1,827)
C12H17N5O

>  <MolWeight> (1,827)
247.29628

>  <Cat> (1,827)
S5316

>  <Name> (1,827)
NU2058

>  <Synonyms> (1,827)
O(6)-Cyclohexylmethylguanine

>  <Target> (1,827)
CDK

>  <Form> (1,827)
free base

>  <CAS> (1,827)
161058-83-9

>  <URL> (1,827)
http://selleckchem.com/products/nu2058.html

$$$$
S5490 Disopyramide.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (1,828)
1832

>  <Formula> (1,828)
C21H29N3O

>  <MolWeight> (1,828)
339.47446

>  <Cat> (1,828)
S5490

>  <Name> (1,828)
Disopyramide

>  <Synonyms> (1,828)
N/A

>  <Target> (1,828)
Sodium Channel

>  <Form> (1,828)
Antiarrhythmic agent 

>  <CAS> (1,828)
3737-09-5

>  <URL> (1,828)
http://selleckchem.com/products/disopyramide.html

$$$$
S5233 Fenretinide.cdx
csChFnd80/04182514562D

 29 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,829)
1833

>  <Formula> (1,829)
C26H33NO2

>  <MolWeight> (1,829)
391.54572

>  <Cat> (1,829)
S5233

>  <Name> (1,829)
Fenretinide (NSC 374551)

>  <Synonyms> (1,829)
4-hydroxy(phenyl)retinamide, 4-HPR, MK-4016

>  <Target> (1,829)
Retinoid Receptor

>  <Form> (1,829)
free base

>  <CAS> (1,829)
65646-68-6

>  <URL> (1,829)
http://selleckchem.com/products/fenretinide.html

$$$$
S5246 Entecavir.cdx
csChFnd80/04182514562D

 20 22  0  0  0  0  0  0  0  0999 V2000
    4.9772    5.3491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 11  6  1  0  0  0  0
M  END
>  <Mol_ID> (1,830)
1834

>  <Formula> (1,830)
C12H15N5O3

>  <MolWeight> (1,830)
277.2792

>  <Cat> (1,830)
S5246

>  <Name> (1,830)
Entecavir

>  <Synonyms> (1,830)
BMS200475,SQ34676

>  <Target> (1,830)
Reverse Transcriptase

>  <Form> (1,830)
free base

>  <CAS> (1,830)
142217-69-4

>  <URL> (1,830)
https://www.selleckchem.com/products/s5246-entecavir.html

$$$$
S5250 Darunavir.cdx
csChFnd80/04182514562D

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   12.1166    1.7358    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   13.6017    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 16  2  1  0  0  0  0
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 31 16  1  0  0  0  0
 18 30  1  0  0  0  0
 27 20  1  0  0  0  0
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 29 22  1  0  0  0  0
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M  END
>  <Mol_ID> (1,831)
1835

>  <Formula> (1,831)
C27H37N3O7S

>  <MolWeight> (1,831)
547.66358

>  <Cat> (1,831)
S5250

>  <Name> (1,831)
Darunavir

>  <Synonyms> (1,831)
TMC114,DRV

>  <Target> (1,831)
COVID-19,HIV Protease

>  <Form> (1,831)
free base

>  <CAS> (1,831)
206361-99-1

>  <URL> (1,831)
http://selleckchem.com/products/darunavir.html

$$$$
S5285 RU58841.cdx
csChFnd80/04182514562D

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    6.5149    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7333   12.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9523   14.1979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7  9  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 16  2  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  3  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,832)
1836

>  <Formula> (1,832)
C17H18F3N3O3

>  <MolWeight> (1,832)
369.3383296

>  <Cat> (1,832)
S5285

>  <Name> (1,832)
RU58841

>  <Synonyms> (1,832)
PSK3841, HMR3841

>  <Target> (1,832)
Androgen Receptor

>  <Form> (1,832)
free base

>  <CAS> (1,832)
154992-24-2

>  <URL> (1,832)
http://selleckchem.com/products/ru58841.html

$$$$
S5286 Ramatroban.cdx
csChFnd80/04182514562D

 29 32  0  0  0  0  0  0  0  0999 V2000
    4.9247    5.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9243    4.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5931    6.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1374    6.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5926    3.9301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1367    3.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7700    5.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0240    7.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3456    5.7692    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1611    2.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3494    4.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775    5.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6316    7.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5539    6.4668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7963    2.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8084    6.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7611    5.7699    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3648    0.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4591    6.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0638    4.5622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9694    5.0722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3514    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7475    8.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8473    6.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4477    9.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5476    8.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8444    9.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5420   10.6207    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  6  0  0  0
  9 11  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 18 23  2  0  0  0  0
 19 24  1  0  0  0  0
 19 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,833)
1837

>  <Formula> (1,833)
C21H21FN2O4S

>  <MolWeight> (1,833)
416.4658432

>  <Cat> (1,833)
S5286

>  <Name> (1,833)
Ramatroban

>  <Synonyms> (1,833)
BAY u 3405

>  <Target> (1,833)
Prostaglandin Receptor

>  <Form> (1,833)
free base

>  <CAS> (1,833)
116649-85-5

>  <URL> (1,833)
http://selleckchem.com/products/ramatroban.html

$$$$
S5293 Nimustine Hydrochloride.cdx
csChFnd80/04182514562D

 19 18  0  0  0  0  0  0  0  0999 V2000
    8.4870    3.5237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8237    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1240    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  5  2  0  0  0  0
  1  4  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  6  1  0  0  0  0
  2  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 13 18  1  0  0  0  0
 10 14  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,834)
1838

>  <Formula> (1,834)
C9H14Cl2N6O2

>  <MolWeight> (1,834)
309.15246

>  <Cat> (1,834)
S5293

>  <Name> (1,834)
Nimustine Hydrochloride

>  <Synonyms> (1,834)
Nidran hydrochloride

>  <Target> (1,834)
DNA/RNA Synthesis

>  <Form> (1,834)
hydrochloride

>  <CAS> (1,834)
55661-38-6

>  <URL> (1,834)
http://selleckchem.com/products/nimustine-hydrochloride.html

$$$$
S5295 Lincomycin Hydrochloride Monohydrate.cdx
csChFnd80/04182514562D

 29 28  0  0  0  0  0  0  0  0999 V2000
    8.8806    4.2899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6526    4.9716    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0885    4.9565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8604    2.9067    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4498    4.2899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6677    6.3748    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2962    4.2650    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0732    2.2001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6426    2.2101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2823    4.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8906    7.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4649    7.0765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2811    2.8867    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5290    4.9465    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.0431    0.8018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0595    4.3100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2923    6.3948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4990    2.1901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9341    2.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8416    4.9064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560    2.6663    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8694    3.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5258    6.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5142    2.9565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5871    4.7065    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  6  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  6  0  0  0
  7 13  1  0  0  0  0
  7 14  1  6  0  0  0
  8 15  1  1  0  0  0
  8 13  1  0  0  0  0
 16 10  1  6  0  0  0
 10 17  2  0  0  0  0
 13 18  1  6  0  0  0
 14 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  1  0  0  0
 22 23  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,835)
1839

>  <Formula> (1,835)
C18H37ClN2O7S

>  <MolWeight> (1,835)
461.01358

>  <Cat> (1,835)
S5295

>  <Name> (1,835)
Lincomycin Hydrochloride Monohydrate

>  <Synonyms> (1,835)
N/A

>  <Target> (1,835)
Antibiotics,Antibiotics for Mammalian Cell Culture

>  <Form> (1,835)
hydrochloride, hydrate

>  <CAS> (1,835)
7179-49-9

>  <URL> (1,835)
http://selleckchem.com/products/lincomycin-hydrochloride-monohydrate.html

$$$$
S5297 Vidarabine monohydrate.cdx
csChFnd80/04182514562D

 20 21  0  0  0  0  0  0  0  0999 V2000
    4.1810    6.9304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5154    7.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7396    5.6018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3610    8.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5279    8.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7146    6.6489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4184    5.1915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5617    4.4758    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2016    9.1981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7369    9.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9393    7.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4139    3.7712    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7177    3.3396    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9616    4.4758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9415    8.7566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7369   10.8537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2735    2.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1349    2.0031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1880    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  1  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  1  0  0  0
 12 13  1  0  0  0  0
 13 18  1  6  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,836)
1840

>  <Formula> (1,836)
C10H15N5O5

>  <MolWeight> (1,836)
285.2566

>  <Cat> (1,836)
S5297

>  <Name> (1,836)
Vidarabine monohydrate

>  <Synonyms> (1,836)
Spongoadenosine monohydrate, Vira-A monohydrate

>  <Target> (1,836)
DNA/RNA Synthesis

>  <Form> (1,836)
hydrate

>  <CAS> (1,836)
24356-66-9

>  <URL> (1,836)
http://selleckchem.com/products/vidarabine-monohydrate.html

$$$$
S5298 Amoxicillin trihydrate.cdx
csChFnd80/04182514562D

 29 28  0  0  0  0  0  0  0  0999 V2000
   17.2020    7.0925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1920    6.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7536    4.7729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.5718    3.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6081    2.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6162    4.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7439    2.5076    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.4144    2.9461    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.1883    1.5644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0089    2.9576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0189    1.9676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6658    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6759    1.3523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0382    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3236    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9612    3.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6090    3.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6190    2.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2667    2.8017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9813    1.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3336    0.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3124    3.6969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4205    4.3461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0258    4.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0359    5.3476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5626    6.3877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   29.3848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   29.3848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611   19.6626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 15 21  2  0  0  0  0
 12 22  2  0  0  0  0
  3 23  1  0  0  0  0
  8 23  1  0  0  0  0
 23 24  1  0  0  0  0
 10 24  1  0  0  0  0
 24 25  2  0  0  0  0
  2 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,837)
1841

>  <Formula> (1,837)
C16H25N3O8S

>  <MolWeight> (1,837)
419.45

>  <Cat> (1,837)
S5298

>  <Name> (1,837)
Amoxicillin trihydrate

>  <Synonyms> (1,837)
Amoxil trihydrate, Amoxipen trihydrate, Moxaline trihydrate

>  <Target> (1,837)
Antibiotics,Bacterial

>  <Form> (1,837)
trihydrate

>  <CAS> (1,837)
61336-70-7

>  <URL> (1,837)
http://selleckchem.com/products/amoxicillin-trihydrate.html

$$$$
S5299 Tosufloxacin p-Toluenesulfonate Hydrate.cdx
csChFnd80/04182514562D

 41 43  0  0  0  0  0  0  0  0999 V2000
    7.2454   10.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4579    9.6183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454   11.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329    9.6183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4579    8.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6702   10.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4579   12.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329   12.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8206   10.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6703    7.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2455    7.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6702   11.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4579   13.8183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8206   11.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6079    9.6183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6703    6.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8828    8.2181    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2455    6.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8827   12.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6079   12.4181    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   10.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618    8.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0951   11.7181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8827   13.8183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4579    4.0183    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.2937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8316    2.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5292    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8269    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269    0.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7292    1.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4314    2.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9169    1.3998    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9169    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3289    1.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9169    2.7996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3292    1.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3568    1.3336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 26 29  1  0  0  0  0
  7 12  1  0  0  0  0
  9 14  1  0  0  0  0
 18 23  2  0  0  0  0
 26 27  1  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  2  0  0  0  0
 21 26  1  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 30  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 36 39  2  0  0  0  0
 31 36  1  0  0  0  0
 34 40  1  0  0  0  0
M  END
>  <Mol_ID> (1,838)
1842

>  <Formula> (1,838)
C26H25F3N4O7S

>  <MolWeight> (1,838)
594.5595096

>  <Cat> (1,838)
S5299

>  <Name> (1,838)
Tosufloxacin p-Toluenesulfonate Hydrate

>  <Synonyms> (1,838)
Tosufloxacin Tosylate Hydrate, T-3262 Tosylate Hydrate

>  <Target> (1,838)
Antibiotics

>  <Form> (1,838)
4-methylbenzenesulfonate, hy

>  <CAS> (1,838)
1400591-39-0

>  <URL> (1,838)
http://selleckchem.com/products/tosufloxacin-p-toluenesulfonate-hydrate.html

$$$$
S5420 Clindamycin alcoholate.cdx
csChFnd80/04182514562D

 30 29  0  0  0  0  0  0  0  0999 V2000
    8.9564    6.4295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9503    5.0295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1738    7.1276    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3791    5.0258    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3794    6.4225    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7451    7.1312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3155    7.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5336    6.4295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1617    4.3277    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8331    6.9856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1041    6.4295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8799    5.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3155    8.5279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9519    5.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7451    8.5279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1589    2.9221    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5551    4.7546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5880    4.3151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1742    8.5242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6026    7.1239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5485    8.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5338    9.2296    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9725    3.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3670    2.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9565    9.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5758    3.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4694    1.7434    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.9564    7.8295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3341    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  0  0  0  0
  6  1  1  0  0  0  0
  9  2  1  0  0  0  0
  5  3  1  0  0  0  0
  3 19  1  6  0  0  0
  4  5  1  0  0  0  0
  4 18  1  1  0  0  0
  9  4  1  0  0  0  0
  5 20  1  6  0  0  0
  6  8  1  6  0  0  0
 15  6  1  0  0  0  0
  7  8  1  0  0  0  0
 11  7  1  6  0  0  0
 13  7  2  0  0  0  0
  9 16  1  1  0  0  0
 10 11  1  0  0  0  0
 12 10  1  0  0  0  0
 21 10  1  0  0  0  0
 14 11  1  0  0  0  0
 17 12  1  0  0  0  0
 17 14  1  0  0  0  0
 15 22  1  1  0  0  0
 25 15  1  0  0  0  0
 24 16  1  0  0  0  0
 17 23  1  1  0  0  0
 26 23  1  0  0  0  0
 27 26  1  0  0  0  0
  1 29  1  1  0  0  0
M  END
>  <Mol_ID> (1,839)
1843

>  <Formula> (1,839)
C18H36Cl2N2O6S

>  <MolWeight> (1,839)
479.45924

>  <Cat> (1,839)
S5420

>  <Name> (1,839)
Clindamycin alcoholate

>  <Synonyms> (1,839)
N/A

>  <Target> (1,839)
Antibiotics,Bacterial

>  <Form> (1,839)
hydrochloride, monohydrate

>  <CAS> (1,839)
58207-19-5

>  <URL> (1,839)
http://selleckchem.com/products/clindamycin-alcoholate.html

$$$$
S5481 Molindone hydrochloride.cdx
csChFnd80/04182514562D

 21 22  0  0  0  0  0  0  0  0999 V2000
    4.8866    4.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8866    2.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1911    4.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6416    4.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1911    2.3598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6499    2.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0206    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6292    5.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258    4.1805    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6416    6.3122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4282    2.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4206    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0137    6.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    4.8805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    6.2764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    6.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0184    8.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4398    8.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2326    9.0822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1602    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 11  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,840)
1844

>  <Formula> (1,840)
C16H25ClN2O2

>  <MolWeight> (1,840)
312.8349

>  <Cat> (1,840)
S5481

>  <Name> (1,840)
Molindone hydrochloride

>  <Synonyms> (1,840)
N/A

>  <Target> (1,840)
Dopamine Receptor

>  <Form> (1,840)
hydrochloride

>  <CAS> (1,840)
15622-65-8

>  <URL> (1,840)
http://selleckchem.com/products/molindone-hydrochloride.html

$$$$
S5492 Econazole.cdx
csChFnd80/04182514562D

 24 26  0  0  0  0  0  0  0  0999 V2000
    8.4870    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    3.7835    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4870    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    3.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    2.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    6.5834    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4866    1.6835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    3.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6329    0.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7656    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    6.5834    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.0023    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7023    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.8832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5832    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
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 17 18  1  0  0  0  0
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 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,841)
1845

>  <Formula> (1,841)
C18H15Cl3N2O

>  <MolWeight> (1,841)
381.6835

>  <Cat> (1,841)
S5492

>  <Name> (1,841)
Econazole

>  <Synonyms> (1,841)
N/A

>  <Target> (1,841)
Bacterial

>  <Form> (1,841)
free base

>  <CAS> (1,841)
27220-47-9

>  <URL> (1,841)
http://selleckchem.com/products/econazole.html

$$$$
S5498 Betahistine mesylate.cdx
csChFnd80/04182514562D

 20 18  0  0  0  0  0  0  0  0999 V2000
    2.4443    6.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4443    7.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1992    5.6496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6435    5.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1992    8.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    6.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0915    5.7981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1996    6.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4299    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0299    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4299    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4299    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8299    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0397    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6397    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0397    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0397    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4397    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
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 11 13  1  0  0  0  0
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 11 15  2  0  0  0  0
 16 17  1  0  0  0  0
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 16 19  2  0  0  0  0
 16 20  2  0  0  0  0
M  END
>  <Mol_ID> (1,842)
1846

>  <Formula> (1,842)
C10H20N2O6S2

>  <MolWeight> (1,842)
328.4056

>  <Cat> (1,842)
S5498

>  <Name> (1,842)
Betahistine mesylate

>  <Synonyms> (1,842)
N/A

>  <Target> (1,842)
Histamine Receptor

>  <Form> (1,842)
dimethanesulfonate

>  <CAS> (1,842)
54856-23-4

>  <URL> (1,842)
http://selleckchem.com/products/betahistine-mesylate.html

$$$$
ISO-1.cdx
csChFnd80/04182514562D

 17 18  0  0  0  0  0  0  0  0999 V2000
    9.0776    0.5639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4776    0.5639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1776    1.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4776    2.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0776    2.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3776    1.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9776    1.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1547    2.9090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8232    2.4764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8232    1.0764    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    3.6906    0.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5776    1.7764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  8  9  1  0  0  0  0
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 11  7  1  0  0  0  0
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 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
  3 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,843)
1847

>  <Formula> (1,843)
C12H13NO4

>  <MolWeight> (1,843)
235.23592

>  <Cat> (1,843)
S7732

>  <Name> (1,843)
ISO-1

>  <Synonyms> (1,843)
MIF Antagonist

>  <Target> (1,843)
MIF

>  <Form> (1,843)
free base

>  <CAS> (1,843)
478336-92-4

>  <URL> (1,843)
http://selleckchem.com/products/iso-1.html

$$$$
S3772 5-Hydroxymethylfurfural.cdx
csChFnd80/04182514562D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.3245    0.8338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4512    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7589    2.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    0.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5797    0.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1471    2.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9127    0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9027    1.3888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  6  2  0  0  0  0
  8  9  2  0  0  0  0
M  END
>  <Mol_ID> (1,844)
1848

>  <Formula> (1,844)
C6H6O3

>  <MolWeight> (1,844)
126.11004

>  <Cat> (1,844)
S3772

>  <Name> (1,844)
5-Hydroxymethylfurfural

>  <Synonyms> (1,844)
N/A

>  <Target> (1,844)
Others

>  <Form> (1,844)
free base

>  <CAS> (1,844)
67-47-0

>  <URL> (1,844)
http://selleckchem.com/products/5-hydroxymethylfurfural.html

$$$$
S3805 Stevioside.cdx
csChFnd80/04182514562D

 58 64  0  0  0  0  0  0  0  0999 V2000
   10.1410    8.2935    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9860    8.9824    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3041    8.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9943   10.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2928   10.2926    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7876    9.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8873   15.5943    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.4179   16.7943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6953    2.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8826    0.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2925   18.0447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4524   19.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1423   16.8502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 26 22  1  1  0  0  0
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 30 36  1  0  0  0  0
 31 37  1  0  0  0  0
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M  END
>  <Mol_ID> (1,845)
1849

>  <Formula> (1,845)
C38H60O18

>  <MolWeight> (1,845)
804.8722

>  <Cat> (1,845)
S3805

>  <Name> (1,845)
Stevioside

>  <Synonyms> (1,845)
N/A

>  <Target> (1,845)
Others

>  <Form> (1,845)
free base

>  <CAS> (1,845)
57817-89-7

>  <URL> (1,845)
http://selleckchem.com/products/stevioside.html

$$$$
S4590 Dithranol.cdx
csChFnd80/04182514562D

 17 19  0  0  0  0  0  0  0  0999 V2000
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    4.8038    0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6171    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0192    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0192    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4053    0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2091    0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1899    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1925    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1899    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,846)
1850

>  <Formula> (1,846)
C14H10O3

>  <MolWeight> (1,846)
226.2274

>  <Cat> (1,846)
S4590

>  <Name> (1,846)
Dithranol

>  <Synonyms> (1,846)
Anthralin, cignoline, 1,8,9-trihydroxyanthracene

>  <Target> (1,846)
Others

>  <Form> (1,846)
free base

>  <CAS> (1,846)
1143-38-0

>  <URL> (1,846)
http://selleckchem.com/products/dithranol.html

$$$$
S4833 Cefoxitin sodium.cdx
csChFnd80/04182514562D

 30 31  0  0  0  0  0  0  0  0999 V2000
    8.6520    4.7120    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2522    4.7335    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6736    6.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0519    4.6904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6305    3.3122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2738    6.1334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0291    4.0523    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6787    7.0864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7331    3.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4074    2.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0722    6.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8276    4.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1329    3.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0145    2.2658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    6.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0938    8.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8142    2.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6477    6.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8923    8.9704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3169    8.9330    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.2041    2.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2251    0.9527    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    6.2080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4741    0.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2510    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2231    6.9266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2446    8.3265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5937    3.3758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5900    8.9827    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 29  1  6  0  0  0
  3  8  2  0  0  0  0
  3  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
M  END
>  <Mol_ID> (1,847)
1851

>  <Formula> (1,847)
C16H16N3NaO7S2

>  <MolWeight> (1,847)
449.43391

>  <Cat> (1,847)
S4833

>  <Name> (1,847)
Cefoxitin sodium

>  <Synonyms> (1,847)
N/A

>  <Target> (1,847)
Antibiotics,Bacterial

>  <Form> (1,847)
sodium salt

>  <CAS> (1,847)
33564-30-6

>  <URL> (1,847)
http://selleckchem.com/products/cefoxitin-sodium.html

$$$$
S4845 Rabeprazole.cdx
csChFnd80/04182514562D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4344    3.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4344    1.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7637    3.6191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2340    3.8809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7619    1.3239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2318    1.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5937    2.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0136    1.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9905    2.4337    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    6.6923    1.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6855    3.6375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0857    1.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8083    2.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7890    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2626    2.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1169    3.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2024    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9769    1.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9498    3.6599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3781    3.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0685    4.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4734    4.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1698    6.0617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5687    6.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  2  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,848)
1852

>  <Formula> (1,848)
C18H21N3O3S

>  <MolWeight> (1,848)
359.44264

>  <Cat> (1,848)
S4845

>  <Name> (1,848)
Rabeprazole

>  <Synonyms> (1,848)
LY307640

>  <Target> (1,848)
Proton Pump

>  <Form> (1,848)
free base

>  <CAS> (1,848)
117976-89-3

>  <URL> (1,848)
http://selleckchem.com/products/rabeprazole.html

$$$$
S4846 Meropenem Trihydrate.cdx
csChFnd80/04182514562D

 31 30  0  0  0  0  0  0  0  0999 V2000
   11.7775    2.7516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7757    4.1517    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1096    2.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3791    2.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3758    4.1475    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1067    4.5859    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9310    3.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5442    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3891    1.7584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9758    4.1475    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5374    5.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3310    3.4564    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.8965    0.6276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5542    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2752    2.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2764    5.3589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4631    2.6311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.7761    3.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5061    1.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6358    1.9962    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.8497    0.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0351    2.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6949    3.2770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7745    0.8534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0941    3.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9554    4.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3737    5.5475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5546    5.5292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   24.8084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   24.8084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611   15.0862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  1  0  0  0
  6  7  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  1  0  0  0
 17 12  1  1  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  1  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
  5 27  1  1  0  0  0
  2 28  1  6  0  0  0
M  END
>  <Mol_ID> (1,849)
1853

>  <Formula> (1,849)
C17H31N3O8S

>  <MolWeight> (1,849)
437.50834

>  <Cat> (1,849)
S4846

>  <Name> (1,849)
Meropenem Trihydrate

>  <Synonyms> (1,849)
N/A

>  <Target> (1,849)
Bacterial

>  <Form> (1,849)
trihydrate

>  <CAS> (1,849)
119478-56-7

>  <URL> (1,849)
http://selleckchem.com/products/meropenem-trihydrate.html

$$$$
S4850 Flucloxacillin sodium.cdx
csChFnd80/04182514562D

 32 34  0  0  0  0  0  0  0  0999 V2000
    8.8576    5.1435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8576    3.7026    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1894    5.5683    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4455    5.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4455    3.7026    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1894    3.2951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.0390    4.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5855    6.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4868    6.1309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4868    2.7152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3306    5.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3592    3.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6037    7.8818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9459    7.2388    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.1549    3.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1330    2.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9770    4.3340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7841    2.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.7405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2903    3.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0437    1.3319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8817    0.2354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3213    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2089    4.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9069    4.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7324    6.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4259    4.6613    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4246    5.3617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0080    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3604    6.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8288    2.3191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1727    7.2872    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 31  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  6  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
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 25 28  2  0  0  0  0
 25 29  1  0  0  0  0
 26 30  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,850)
1854

>  <Formula> (1,850)
C19H16ClFN3NaO5S

>  <MolWeight> (1,850)
475.8536132

>  <Cat> (1,850)
S4850

>  <Name> (1,850)
Flucloxacillin sodium

>  <Synonyms> (1,850)
Floxacillin sodium

>  <Target> (1,850)
Antibiotics,Bacterial

>  <Form> (1,850)
sodium salt

>  <CAS> (1,850)
1847-24-1

>  <URL> (1,850)
http://selleckchem.com/products/flucloxacillin-sodium.html

$$$$
S4853 Ecabet sodium.cdx
csChFnd80/04182514562D

 28 29  0  0  0  0  0  0  0  0999 V2000
    2.4246    4.8817    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,851)
1855

>  <Formula> (1,851)
C20H27NaO5S

>  <MolWeight> (1,851)
402.48015

>  <Cat> (1,851)
S4853

>  <Name> (1,851)
Ecabet sodium

>  <Synonyms> (1,851)
TA-2711, TA-2711E

>  <Target> (1,851)
ROS

>  <Form> (1,851)
sodium salt

>  <CAS> (1,851)
86408-72-2

>  <URL> (1,851)
http://selleckchem.com/products/ecabet-sodium.html

$$$$
S4865 Cefetamet pivoxil hydrochloride.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (1,852)
1856

>  <Formula> (1,852)
C20H26ClN5O7S2

>  <MolWeight> (1,852)
548.03274

>  <Cat> (1,852)
S4865

>  <Name> (1,852)
Cefetamet pivoxil hydrochloride

>  <Synonyms> (1,852)
N/A

>  <Target> (1,852)
Antibiotics

>  <Form> (1,852)
hydrochloride

>  <CAS> (1,852)
111696-23-2

>  <URL> (1,852)
http://selleckchem.com/products/cefetamet-pivoxil-hydrochloride.html

$$$$
S4996 AN-2690.cdx
csChFnd80/04182514562D

 11 12  0  0  0  0  0  0  0  0999 V2000
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  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,853)
1857

>  <Formula> (1,853)
C7H6BFO2

>  <MolWeight> (1,853)
151.9307432

>  <Cat> (1,853)
S4996

>  <Name> (1,853)
Tavaborole (AN-2690)

>  <Synonyms> (1,853)
N/A

>  <Target> (1,853)
Fungal

>  <Form> (1,853)
free base

>  <CAS> (1,853)
174671-46-6

>  <URL> (1,853)
http://selleckchem.com/products/tavaborole-an-2690.html

$$$$
S5069 Dabrafenib Mesylate.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (1,854)
1858

>  <Formula> (1,854)
C24H24F3N5O5S3

>  <MolWeight> (1,854)
615.6680696

>  <Cat> (1,854)
S5069

>  <Name> (1,854)
Dabrafenib Mesylate

>  <Synonyms> (1,854)
GSK2118436 Mesylate

>  <Target> (1,854)
Raf

>  <Form> (1,854)
mesylate

>  <CAS> (1,854)
1195768-06-9

>  <URL> (1,854)
http://selleckchem.com/products/dabrafenib-mesylate.html

$$$$
S5071 Duloxetine.cdx
csChFnd80/04182514562D

 21 23  0  0  0  0  0  0  0  0999 V2000
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 13  2  2  0  0  0  0
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 11  5  1  0  0  0  0
 10  6  1  0  0  0  0
 16  6  2  0  0  0  0
  9  7  1  0  0  0  0
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M  END
>  <Mol_ID> (1,855)
1859

>  <Formula> (1,855)
C18H19NOS

>  <MolWeight> (1,855)
297.41456

>  <Cat> (1,855)
S5071

>  <Name> (1,855)
Duloxetine

>  <Synonyms> (1,855)
LY-248686

>  <Target> (1,855)
5-HT Receptor,Serotonin Transporter

>  <Form> (1,855)
free base

>  <CAS> (1,855)
116539-59-4

>  <URL> (1,855)
http://selleckchem.com/products/duloxetine.html

$$$$
S5325 Nitisinone.cdx
csChFnd80/04182514562D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,856)
1860

>  <Formula> (1,856)
C14H10F3NO5

>  <MolWeight> (1,856)
329.2281096

>  <Cat> (1,856)
S5325

>  <Name> (1,856)
Nitisinone

>  <Synonyms> (1,856)
NTBC, Nitisone, SC0735

>  <Target> (1,856)
Others

>  <Form> (1,856)
free base

>  <CAS> (1,856)
104206-65-7

>  <URL> (1,856)
http://selleckchem.com/products/nitisinone.html

$$$$
S5327 Meisoindigo.cdx
csChFnd80/04182514562D

 21 24  0  0  0  0  0  0  0  0999 V2000
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 14  6  1  0  0  0  0
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 15  8  1  0  0  0  0
 10  9  1  0  0  0  0
 16  9  2  0  0  0  0
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M  END
>  <Mol_ID> (1,857)
1861

>  <Formula> (1,857)
C17H12N2O2

>  <MolWeight> (1,857)
276.28938

>  <Cat> (1,857)
S5327

>  <Name> (1,857)
Meisoindigo

>  <Synonyms> (1,857)
N-Methylisoindigotin, Methylisoindigotin, Dian III

>  <Target> (1,857)
Others

>  <Form> (1,857)
free base

>  <CAS> (1,857)
97207-47-1

>  <URL> (1,857)
http://selleckchem.com/products/meisoindigo.html

$$$$
S5154 Tetrahydropiperine.cdx
csChFnd80/04182514562D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.1544    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,858)
1862

>  <Formula> (1,858)
C17H23NO3

>  <MolWeight> (1,858)
289.36942

>  <Cat> (1,858)
S5154

>  <Name> (1,858)
Tetrahydropiperine

>  <Synonyms> (1,858)
Cosmoperine

>  <Target> (1,858)
Others

>  <Form> (1,858)
free base

>  <CAS> (1,858)
23434-88-0

>  <URL> (1,858)
http://selleckchem.com/products/tetrahydropiperine.html

$$$$
S5234 Nintedanib Ethanesulfonate Salt.cdx
csChFnd80/04182514562D

 46 49  0  0  0  0  0  0  0  0999 V2000
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 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 22 27  2  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 32 37  1  0  0  0  0
 35 38  1  0  0  0  0
 31 32  1  0  0  0  0
 28 29  1  0  0  0  0
 28 39  1  0  0  0  0
 25 28  1  0  0  0  0
 21 22  1  0  0  0  0
 14 21  1  0  0  0  0
  3 14  2  0  0  0  0
 12 40  1  0  0  0  0
 41 42  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  2  0  0  0  0
 43 46  1  0  0  0  0
 41 43  1  0  0  0  0
M  END
>  <Mol_ID> (1,859)
1863

>  <Formula> (1,859)
C33H39N5O7S

>  <MolWeight> (1,859)
649.75706

>  <Cat> (1,859)
S5234

>  <Name> (1,859)
Nintedanib Ethanesulfonate Salt

>  <Synonyms> (1,859)
Intedanib, BIBF 1120

>  <Target> (1,859)
FGFR,PDGFR,VEGFR

>  <Form> (1,859)
ethanesulfonate

>  <CAS> (1,859)
656247-18-6

>  <URL> (1,859)
http://selleckchem.com/products/nintedanib-ethanesulfonate-salt.html

$$$$
S5242 Cediranib Maleate.cdx
csChFnd80/04182514562D

 41 44  0  0  0  0  0  0  0  0999 V2000
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    9.6166    2.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4041    3.6882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8290    7.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0414    7.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0414    5.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    5.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2539    7.8882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4663    7.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6787    7.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8912    7.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1036    7.8882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2500    9.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6194    9.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3194    8.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3826    7.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0414    9.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1917    5.7882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.7509    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9633    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7509    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9591    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9633    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1715    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9591    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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 18 19  1  0  0  0  0
 15 19  1  0  0  0  0
 14 15  1  0  0  0  0
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  7 20  1  0  0  0  0
 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
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 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 23 31  1  0  0  0  0
 26 31  2  0  0  0  0
 24 32  1  0  0  0  0
 27 33  1  0  0  0  0
 22 28  1  0  0  0  0
  4 22  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 36 37  1  0  0  0  0
 35 38  2  0  0  0  0
 35 39  1  0  0  0  0
 37 40  2  0  0  0  0
 37 41  1  0  0  0  0
M  END
>  <Mol_ID> (1,860)
1864

>  <Formula> (1,860)
C29H31FN4O7

>  <MolWeight> (1,860)
566.5774432

>  <Cat> (1,860)
S5242

>  <Name> (1,860)
Cediranib Maleate

>  <Synonyms> (1,860)
AZD-2171 maleate

>  <Target> (1,860)
VEGFR

>  <Form> (1,860)
maleate

>  <CAS> (1,860)
857036-77-2

>  <URL> (1,860)
http://selleckchem.com/products/cediranib-maleate.html

$$$$
S5258 Revefenacin.cdx
csChFnd80/04182514562D

 44 48  0  0  0  0  0  0  0  0999 V2000
    4.8496    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.7998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.8998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    6.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    9.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    8.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.8002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7616    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9739    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1864    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.4610    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
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 17 22  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
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 29 30  2  0  0  0  0
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 31 32  2  0  0  0  0
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 36 37  1  0  0  0  0
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 31 35  1  0  0  0  0
 25 27  1  0  0  0  0
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 17 23  1  0  0  0  0
  4 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,861)
1865

>  <Formula> (1,861)
C35H43N5O4

>  <MolWeight> (1,861)
597.74702

>  <Cat> (1,861)
S5258

>  <Name> (1,861)
Revefenacin

>  <Synonyms> (1,861)
TD-4208, GSK-1160724

>  <Target> (1,861)
AChR

>  <Form> (1,861)
Quinuclidinyl 

>  <CAS> (1,861)
864750-70-9

>  <URL> (1,861)
http://selleckchem.com/products/revefenacin.html

$$$$
S5266 Stiripentol.cdx
csChFnd80/04182514562D

 17 18  0  0  0  0  0  0  0  0999 V2000
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    2.1260    0.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3151    2.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7815    2.5379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  2  5  2  0  0  0  0
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  3  7  1  0  0  0  0
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  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
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 10 11  2  0  0  0  0
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M  END
>  <Mol_ID> (1,862)
1866

>  <Formula> (1,862)
C14H18O3

>  <MolWeight> (1,862)
234.29092

>  <Cat> (1,862)
S5266

>  <Name> (1,862)
Stiripentol

>  <Synonyms> (1,862)
BCX2600

>  <Target> (1,862)
P450 (e.g. CYP17)

>  <Form> (1,862)
Dioxolane

>  <CAS> (1,862)
49763-96-4

>  <URL> (1,862)
http://selleckchem.com/products/stiripentol.html

$$$$
S5319 AWD 131-138.cdx
csChFnd80/04182514562D

 19 21  0  0  0  0  0  0  0  0999 V2000
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  3  9  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 16 19  1  0  0  0  0
  5 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,863)
1867

>  <Formula> (1,863)
C13H14ClN3O2

>  <MolWeight> (1,863)
279.72216

>  <Cat> (1,863)
S5319

>  <Name> (1,863)
Imepitoin

>  <Synonyms> (1,863)
ELB-138,AWD 131-138

>  <Target> (1,863)
GABA Receptor

>  <Form> (1,863)
free base

>  <CAS> (1,863)
188116-07-6

>  <URL> (1,863)
http://selleckchem.com/products/awd-131-138.html

$$$$
S5350 Cefpodoxime proxetil.cdx
csChFnd80/04182514562D

 38 40  0  0  0  0  0  0  0  0999 V2000
    9.6757    4.9764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5841    7.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8857    2.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9384    7.9918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4737    8.4497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2890    7.3697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9284    7.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8917    7.0742    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1000    4.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3196    7.6570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5172    0.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2685    9.3415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3124    4.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5239    4.9707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9115    0.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9530   11.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7186    4.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1891    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9407    2.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3181    7.7294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
 23  2  2  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  1  0  0  0
 12  4  1  0  0  0  0
  4 38  1  6  0  0  0
  7  5  1  0  0  0  0
 13  5  2  0  0  0  0
  6  8  1  0  0  0  0
  9  6  1  0  0  0  0
 16  6  2  0  0  0  0
 17  7  1  0  0  0  0
 24  7  2  0  0  0  0
  8 11  1  0  0  0  0
 22  8  2  0  0  0  0
 14  9  2  0  0  0  0
 11 10  1  0  0  0  0
 25 11  2  0  0  0  0
 20 12  1  0  0  0  0
 20 13  1  0  0  0  0
 29 13  1  0  0  0  0
 28 14  1  0  0  0  0
 18 14  1  0  0  0  0
 15 19  1  0  0  0  0
 26 15  2  0  0  0  0
 27 15  1  0  0  0  0
 18 16  1  0  0  0  0
 21 17  1  0  0  0  0
 19 21  1  0  0  0  0
 33 21  1  0  0  0  0
 30 22  1  0  0  0  0
 32 27  1  0  0  0  0
 31 29  1  0  0  0  0
 34 30  1  0  0  0  0
 35 31  1  0  0  0  0
 36 32  1  0  0  0  0
 37 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,864)
1868

>  <Formula> (1,864)
C21H27N5O9S2

>  <MolWeight> (1,864)
557.59718

>  <Cat> (1,864)
S5350

>  <Name> (1,864)
Cefpodoxime proxetil

>  <Synonyms> (1,864)
N/A

>  <Target> (1,864)
Antibiotics,Bacterial

>  <Form> (1,864)
free base

>  <CAS> (1,864)
87239-81-4

>  <URL> (1,864)
http://selleckchem.com/products/cefpodoxime-proxetil.html

$$$$
S5359 Butoconazole.cdx
csChFnd80/04182514562D

 25 27  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.7834    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    4.4834    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3411    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2085    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.6834    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.8834    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
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  5  8  2  0  0  0  0
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  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  2  0  0  0  0
 11 18  2  0  0  0  0
 12 19  1  0  0  0  0
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 15 21  1  0  0  0  0
 17 18  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,865)
1869

>  <Formula> (1,865)
C19H17Cl3N2S

>  <MolWeight> (1,865)
411.77568

>  <Cat> (1,865)
S5359

>  <Name> (1,865)
Butoconazole

>  <Synonyms> (1,865)
N/A

>  <Target> (1,865)
Fungal

>  <Form> (1,865)
free base

>  <CAS> (1,865)
64872-76-0

>  <URL> (1,865)
http://selleckchem.com/products/butoconazole.html

$$$$
S5363 Pikamilone.cdx
csChFnd80/04182514562D

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
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 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
>  <Mol_ID> (1,866)
1870

>  <Formula> (1,866)
C10H12N2O3

>  <MolWeight> (1,866)
208.21388

>  <Cat> (1,866)
S5363

>  <Name> (1,866)
Pikamilone

>  <Synonyms> (1,866)
N/A

>  <Target> (1,866)
Others

>  <Form> (1,866)
free base

>  <CAS> (1,866)
34562-97-5

>  <URL> (1,866)
http://selleckchem.com/products/pikamilone.html

$$$$
S5368 Lactitol.cdx
csChFnd80/04182514562D

 23 23  0  0  0  0  0  0  0  0999 V2000
    4.8560    3.5102    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0684    4.2102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6384    4.2099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8565    2.1051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0684    5.6108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4248    3.5098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6378    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0689    1.4051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2787    6.3096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8538    6.3120    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4243    2.1056    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  5  2  1  6  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  1  0  0  0
  7 13  1  1  0  0  0
  7 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  6  0  0  0
 10 16  1  0  0  0  0
 10 17  1  1  0  0  0
 11 18  1  1  0  0  0
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 14 20  1  0  0  0  0
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 16 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,867)
1871

>  <Formula> (1,867)
C12H24O11

>  <MolWeight> (1,867)
344.31236

>  <Cat> (1,867)
S5368

>  <Name> (1,867)
Lactitol

>  <Synonyms> (1,867)
N/A

>  <Target> (1,867)
Others

>  <Form> (1,867)
free base

>  <CAS> (1,867)
585-86-4

>  <URL> (1,867)
http://selleckchem.com/products/lactitol.html

$$$$
Tegaserod maleate.cdx
csChFnd80/04182514562D

 30 30  0  0  0  0  0  0  0  0999 V2000
    4.8938    1.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1104    2.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3228    1.6917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5353    2.3917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7477    1.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9601    2.3917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7477    0.2917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3850    2.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5974    1.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8099    2.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0223    1.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6103    2.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1762    3.5968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    3.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.1523    7.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0450    6.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8547    6.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2547    6.6921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1547    5.4797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6450    6.6921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7450    5.4797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  1  2  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 14  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 25 29  1  0  0  0  0
 25 30  2  0  0  0  0
M  END
>  <Mol_ID> (1,868)
1872

>  <Formula> (1,868)
C20H27N5O5

>  <MolWeight> (1,868)
417.45888

>  <Cat> (1,868)
S5401

>  <Name> (1,868)
Tegaserod Maleate

>  <Synonyms> (1,868)
HTF-919

>  <Target> (1,868)
5-HT Receptor

>  <Form> (1,868)
maleate

>  <CAS> (1,868)
189188-57-6

>  <URL> (1,868)
http://selleckchem.com/products/tegaserod-maleate.html

$$$$
S5410 Chloramphenicol sodium succinate.cdx
csChFnd80/04182514562D

 28 27  0  0  0  0  0  0  0  0999 V2000
    7.2579    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0455    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2579    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4704    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8330    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0455    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4704    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6828    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6353    4.8696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8369    2.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4704    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6828    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8952    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4035    4.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6474    2.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2579    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6828    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.1077    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8952    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4121    2.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3201    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1997    2.0478    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.5325    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1997    0.6333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7405    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.5325    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7450    4.9000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   17.1493    4.9559    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 20  2  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,869)
1873

>  <Formula> (1,869)
C15H15Cl2N2NaO8

>  <MolWeight> (1,869)
445.18397

>  <Cat> (1,869)
S5410

>  <Name> (1,869)
Chloramphenicol sodium succinate

>  <Synonyms> (1,869)
N/A

>  <Target> (1,869)
Antibiotics,Bacterial

>  <Form> (1,869)
sodium salt

>  <CAS> (1,869)
982-57-0

>  <URL> (1,869)
http://selleckchem.com/products/chloramphenicol-sodium-succinate.html

$$$$
S5426 Bromopyruvic acid.cdx
csChFnd80/04182514562D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,870)
1874

>  <Formula> (1,870)
C3H3BrO3

>  <MolWeight> (1,870)
166.95812

>  <Cat> (1,870)
S5426

>  <Name> (1,870)
Bromopyruvic acid

>  <Synonyms> (1,870)
3-Bromopyruvic acid, 3-Bromopyruvate, Bromopyruvic acid, Hexokinase II Inhibitor II, 3-BP

>  <Target> (1,870)
Carbohydrate Metabolism

>  <Form> (1,870)
free base

>  <CAS> (1,870)
1113-59-3

>  <URL> (1,870)
http://selleckchem.com/products/bromopyruvic-acid.html

$$$$
S5430 Metoprolol.cdx
csChFnd80/04182514562D

 19 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  2  0  0  0  0
  5 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,871)
1875

>  <Formula> (1,871)
C15H25NO3

>  <MolWeight> (1,871)
267.3639

>  <Cat> (1,871)
S5430

>  <Name> (1,871)
Metoprolol

>  <Synonyms> (1,871)
N/A

>  <Target> (1,871)
Adrenergic Receptor

>  <Form> (1,871)
free base

>  <CAS> (1,871)
51384-51-1

>  <URL> (1,871)
http://selleckchem.com/products/metoprolol.html

$$$$
S5435 Quinacrine Dihydrochloride Dihydrate.cdx
csChFnd80/04182514562D

 32 30  0  0  0  0  0  0  0  0999 V2000
   14.9307    2.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1328    2.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7080    2.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9307    4.2128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1225    0.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3504    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6977    0.7267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5007    2.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1428    4.9126    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.9050    0.0178    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3298    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5602    2.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4802    0.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2832    2.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3713    4.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1428    6.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5473    0.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7684    2.7842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2704    0.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5512    4.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9805    2.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0621    0.0514    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.7918    4.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9654    4.8459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2090    4.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9654    6.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3811    4.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2095    6.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   23.0400    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   23.0400    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   23.0400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   23.0400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  1  0  0  0  0
 12 17  1  0  0  0  0
 13 19  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,872)
1876

>  <Formula> (1,872)
C23H36Cl3N3O3

>  <MolWeight> (1,872)
508.90924

>  <Cat> (1,872)
S5435

>  <Name> (1,872)
Quinacrine Dihydrochloride Dihydrate

>  <Synonyms> (1,872)
Mepacrine Dihydrochloride Dihydrate

>  <Target> (1,872)
Others

>  <Form> (1,872)
dihydrochloride, dihydrate

>  <CAS> (1,872)
6151-30-0

>  <URL> (1,872)
http://selleckchem.com/products/quinacrine-dihydrochloride-dihydrate.html

$$$$
S5440 Berberine Sulfate.cdx
csChFnd80/04182514562D

 30 33  0  0  0  0  0  0  0  0999 V2000
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9906    8.3694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9523    7.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3829    8.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1300    2.5311    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5300    2.5311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1300    1.1311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1300    3.9311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7300    2.5311    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
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M  END
>  <Mol_ID> (1,873)
1877

>  <Formula> (1,873)
C20H19NO8S

>  <MolWeight> (1,873)
433.43176

>  <Cat> (1,873)
S5440

>  <Name> (1,873)
Berberine Sulfate

>  <Synonyms> (1,873)
Umbellatine Sulfate

>  <Target> (1,873)
Bacterial

>  <Form> (1,873)
sulfate

>  <CAS> (1,873)
633-66-9

>  <URL> (1,873)
http://selleckchem.com/products/berberine-sulfate.html

$$$$
S5451 Ferulic acid methylester.cdx
csChFnd80/04182514562D

 15 15  0  0  0  0  0  0  0  0999 V2000
    8.5219    1.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3094    2.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0861    1.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8737    2.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6610    1.4855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,874)
1878

>  <Formula> (1,874)
C11H12O4

>  <MolWeight> (1,874)
208.21058

>  <Cat> (1,874)
S5451

>  <Name> (1,874)
Ferulic acid methyl ester

>  <Synonyms> (1,874)
Methyl Ferulate, Methyl 4'-hydroxy-3'-methoxycinnamate

>  <Target> (1,874)
Immunology & Inflammation related

>  <Form> (1,874)
free base

>  <CAS> (1,874)
2309-07-1

>  <URL> (1,874)
http://selleckchem.com/products/ferulic-acid-methylester.html

$$$$
S5458 Verbascoside.cdx
csChFnd80/04182514562D

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    9.6995    7.7088    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.9127    5.6077    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 17 20  1  1  0  0  0
 31 32  1  0  0  0  0
 15 31  1  1  0  0  0
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 35 36  1  0  0  0  0
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 16  5  1  6  0  0  0
M  END
>  <Mol_ID> (1,875)
1879

>  <Formula> (1,875)
C29H36O15

>  <MolWeight> (1,875)
624.58714

>  <Cat> (1,875)
S5458

>  <Name> (1,875)
Verbascoside

>  <Synonyms> (1,875)
Acteoside, Kusaginin

>  <Target> (1,875)
Immunology & Inflammation related

>  <Form> (1,875)
free base

>  <CAS> (1,875)
61276-17-3

>  <URL> (1,875)
http://selleckchem.com/products/verbascoside.html

$$$$
S5473 Pivmecillinam hydrochloride.cdx
csChFnd80/04182514562D

 32 33  0  0  0  0  0  0  0  0999 V2000
    8.1010    2.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1010    4.2831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4329    2.4474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7179    2.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7179    4.2831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4329    4.6720    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3447    3.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8346    1.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,876)
1880

>  <Formula> (1,876)
C21H34ClN3O5S

>  <MolWeight> (1,876)
476.02976

>  <Cat> (1,876)
S5473

>  <Name> (1,876)
Pivmecillinam hydrochloride

>  <Synonyms> (1,876)
N/A

>  <Target> (1,876)
Antibiotics,Bacterial

>  <Form> (1,876)
hydrochloride

>  <CAS> (1,876)
32887-03-9

>  <URL> (1,876)
http://selleckchem.com/products/pivmecillinam-hydrochloride.html

$$$$
S5480 Clidinium Bromide.cdx
csChFnd80/04182514562D

 27 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,877)
1881

>  <Formula> (1,877)
C22H26BrNO3

>  <MolWeight> (1,877)
432.35074

>  <Cat> (1,877)
S5480

>  <Name> (1,877)
Clidinium Bromide

>  <Synonyms> (1,877)
Ro 2-3773

>  <Target> (1,877)
AChR

>  <Form> (1,877)
bromide

>  <CAS> (1,877)
3485-62-9

>  <URL> (1,877)
http://selleckchem.com/products/clidinium-bromide.html

$$$$
S5485 Desipramine Hydrochloride.cdx
csChFnd80/04182514562D

 21 22  0  0  0  0  0  0  0  0999 V2000
    3.9214    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1950    6.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6833    6.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9214    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5303    7.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1891    5.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3726    7.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6320    5.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1297    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6509    8.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9090    7.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5553    5.5753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2519    8.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0470    8.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2944    5.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1297    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9029    6.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3411    1.4006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3411    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4218    3.3658    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 11 17  2  0  0  0  0
 12 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,878)
1882

>  <Formula> (1,878)
C18H23ClN2

>  <MolWeight> (1,878)
302.84162

>  <Cat> (1,878)
S5485

>  <Name> (1,878)
Desipramine Hydrochloride

>  <Synonyms> (1,878)
Desmethylimipramine, Norimipramine, EX-4355, G-35020, JB-8181, NSC-114901

>  <Target> (1,878)
5-HT Receptor,Serotonin Transporter

>  <Form> (1,878)
hydrochloride

>  <CAS> (1,878)
58-28-6

>  <URL> (1,878)
http://selleckchem.com/products/desipramine-hydrochloride.html

$$$$
S5486 Fluorometholone.cdx
csChFnd80/04182514562D

 29 32  0  0  0  0  0  0  0  0999 V2000
    3.6512    3.5034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8681    4.2068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2951    5.6068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6512    2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0782    3.5034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6108    6.0499    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2951    4.2068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8681    5.6068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4270    4.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0782    6.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0782    2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4270    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8681    1.3998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3987    4.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6108    3.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171    3.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0328    7.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171    2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8681    2.8068    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0953    8.3986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9614    6.4086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6512    4.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2951    7.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6512    6.3102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8681    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3836    7.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2951    2.8068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0782    4.9102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  9  1  1  0  0  0  0
  1 23  1  1  0  0  0
  5  2  1  0  0  0  0
  8  2  1  0  0  0  0
  2 19  1  6  0  0  0
  3 10  1  0  0  0  0
  6  3  1  0  0  0  0
  3 24  1  1  0  0  0
  7  3  1  0  0  0  0
 12  4  2  0  0  0  0
 13  4  1  0  0  0  0
  7  5  1  0  0  0  0
  5 29  1  1  0  0  0
  5 11  1  0  0  0  0
  6 17  1  0  0  0  0
  6 22  1  6  0  0  0
 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
  7 28  1  6  0  0  0
 10  8  1  0  0  0  0
  8 25  1  1  0  0  0
 16  9  2  0  0  0  0
 11 13  1  0  0  0  0
 18 12  1  0  0  0  0
 13 26  1  6  0  0  0
 14 15  1  0  0  0  0
 18 16  1  0  0  0  0
 20 17  2  0  0  0  0
 27 17  1  0  0  0  0
 21 18  2  0  0  0  0
M  END
>  <Mol_ID> (1,879)
1883

>  <Formula> (1,879)
C22H29FO4

>  <MolWeight> (1,879)
376.4616632

>  <Cat> (1,879)
S5486

>  <Name> (1,879)
Fluorometholone

>  <Synonyms> (1,879)
Oxylone

>  <Target> (1,879)
Glucocorticoid Receptor

>  <Form> (1,879)
free base

>  <CAS> (1,879)
426-13-1

>  <URL> (1,879)
http://selleckchem.com/products/fluorometholone.html

$$$$
S5514 Lanthanum(III) chloride heptahydrate.cdx
csChFnd80/04182514562D

 11  3  0  0  0  0  0  0  0  0999 V2000
    9.0543    1.4000    0.0000 La  0  0  0  0  0  0  0  0  0  0  0  0
    7.8325    2.0905    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.2412    2.0650    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0543    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   13.1258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   13.1258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   11.7258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   11.7258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   11.7258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.1258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8200   10.3258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
M  END
>  <Mol_ID> (1,880)
1884

>  <Formula> (1,880)
Cl3H14LaO7

>  <MolWeight> (1,880)
371.37146

>  <Cat> (1,880)
S5514

>  <Name> (1,880)
Lanthanum(III) chloride heptahydrate

>  <Synonyms> (1,880)
N/A

>  <Target> (1,880)
Calcium Channel

>  <Form> (1,880)
salt

>  <CAS> (1,880)
10025-84-0

>  <URL> (1,880)
http://selleckchem.com/products/lanthanum-iii-chloride-heptahydrate.html

$$$$
S5527 Salmeterol.cdx
csChFnd80/04182514562D

 30 31  0  0  0  0  0  0  0  0999 V2000
    4.8581    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8581    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2830    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4954    2.8073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9203    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1327    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5576    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7700    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1949    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4073    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6198    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8322    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0446    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2613    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0446    4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4779    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2614    4.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4779    4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
>  <Mol_ID> (1,881)
1885

>  <Formula> (1,881)
C25H37NO4

>  <MolWeight> (1,881)
415.56558

>  <Cat> (1,881)
S5527

>  <Name> (1,881)
Salmeterol

>  <Synonyms> (1,881)
Astmerole, GR-33343X, SN408D

>  <Target> (1,881)
Adrenergic Receptor

>  <Form> (1,881)
free base

>  <CAS> (1,881)
89365-50-4

>  <URL> (1,881)
http://selleckchem.com/products/salmeterol.html

$$$$
S5538 Tropisetron.cdx
csChFnd80/04182514562D

 21 24  0  0  0  0  0  0  0  0999 V2000
    4.5989    1.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7989    2.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0072    1.8712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2996    2.8280    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6270    4.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8940    4.7834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4914    3.1134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4185    3.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5570    1.7202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1638    1.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4466    2.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1527    4.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7989    4.2966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5989    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4994    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3416    0.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3416    1.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1161    2.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1161    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  6  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  1  0  0  0
  8  7  1  0  0  0  0
  9  7  1  1  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
 11  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12  6  1  0  0  0  0
 13  2  2  0  0  0  0
 14  1  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 16 17  2  0  0  0  0
 17  1  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,882)
1886

>  <Formula> (1,882)
C17H20N2O2

>  <MolWeight> (1,882)
284.3529

>  <Cat> (1,882)
S5538

>  <Name> (1,882)
Tropisetron

>  <Synonyms> (1,882)
ICS 205-930

>  <Target> (1,882)
5-HT Receptor,AChR

>  <Form> (1,882)
free base

>  <CAS> (1,882)
89565-68-4

>  <URL> (1,882)
http://selleckchem.com/products/tropisetron.html

$$$$
S5552 Amenamevir.cdx
csChFnd80/04182514562D

 34 37  0  0  0  0  0  0  0  0999 V2000
   12.0204    0.7539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3892    0.4607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0912    1.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1558    2.7139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8787    2.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6663    2.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2442    2.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4554    2.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6713    4.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4601    4.9574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5603    1.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  7  8  1  0  0  0  0
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  7 11  2  0  0  0  0
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 26 31  1  0  0  0  0
 21 32  2  0  0  0  0
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M  END
>  <Mol_ID> (1,883)
1887

>  <Formula> (1,883)
C24H26N4O5S

>  <MolWeight> (1,883)
482.55204

>  <Cat> (1,883)
S5552

>  <Name> (1,883)
Amenamevir

>  <Synonyms> (1,883)
ASP2151

>  <Target> (1,883)
DNA/RNA Synthesis

>  <Form> (1,883)
free base

>  <CAS> (1,883)
841301-32-4

>  <URL> (1,883)
http://selleckchem.com/products/amenamevir.html

$$$$
S5566 Dapagliflozin propanediol monohydrate.cdx
csChFnd80/04182514562D

 34 34  0  0  0  0  0  0  0  0999 V2000
    2.4269    4.8810    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4293    3.4859    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6281    2.7879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8468    3.4845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8468    4.8867    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.0593    2.7845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0592    5.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2677    4.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4788    5.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4791    6.9873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2592    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0524    6.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3326    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  4 10  1  6  0  0  0
 22 23  1  0  0  0  0
  1  6  1  0  0  0  0
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  5 11  1  1  0  0  0
 22 25  1  0  0  0  0
  2  3  1  0  0  0  0
 25 26  1  0  0  0  0
 11 12  2  0  0  0  0
 26 27  1  0  0  0  0
  3  4  1  0  0  0  0
 12 13  1  0  0  0  0
  4  5  1  0  0  0  0
 13 14  2  0  0  0  0
  5  6  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  3  7  1  1  0  0  0
 13 17  1  0  0  0  0
  1  2  1  0  0  0  0
 14 18  1  0  0  0  0
  1  8  1  1  0  0  0
  8 28  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
  2  9  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  6  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,884)
1888

>  <Formula> (1,884)
C24H35ClO9

>  <MolWeight> (1,884)
502.9823

>  <Cat> (1,884)
S5566

>  <Name> (1,884)
Dapagliflozin propanediol monohydrate

>  <Synonyms> (1,884)
N/A

>  <Target> (1,884)
SGLT

>  <Form> (1,884)
monohydrate

>  <CAS> (1,884)
960404-48-2

>  <URL> (1,884)
http://selleckchem.com/products/dapagliflozin-propanediol-monohydrate.html

$$$$
S5570 Arachidic acid.cdx
csChFnd80/04182514562D

 22 21  0  0  0  0  0  0  0  0999 V2000
   14.5492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,885)
1889

>  <Formula> (1,885)
C20H40O2

>  <MolWeight> (1,885)
312.5304

>  <Cat> (1,885)
S5570

>  <Name> (1,885)
Arachidic acid

>  <Synonyms> (1,885)
eicosanoic acid, Icosanoic Acid

>  <Target> (1,885)
Others

>  <Form> (1,885)
free base

>  <CAS> (1,885)
506-30-9

>  <URL> (1,885)
http://selleckchem.com/products/arachidic-acid.html

$$$$
S5582 Cytarabine hydrochloride.cdx
csChFnd80/04182514562D

 18 18  0  0  0  0  0  0  0  0999 V2000
    5.6898    3.6556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6898    5.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4815    5.7533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9023    5.7558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1151    5.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3232    5.7531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1151    3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9024    2.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4815    2.9580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3350    1.5656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3718    0.6320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9656    1.2746    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3979    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2025    3.5274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8781    2.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  1  8  1  0  0  0  0
  9 10  1  0  0  0  0
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 12 13  1  6  0  0  0
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 14 15  1  0  0  0  0
 14 16  1  1  0  0  0
 16 17  1  0  0  0  0
  9 15  1  0  0  0  0
  9  1  1  1  0  0  0
M  END
>  <Mol_ID> (1,886)
1890

>  <Formula> (1,886)
C9H14ClN3O5

>  <MolWeight> (1,886)
279.67756

>  <Cat> (1,886)
S5582

>  <Name> (1,886)
Cytarabine hydrochloride

>  <Synonyms> (1,886)
N/A

>  <Target> (1,886)
DNA/RNA Synthesis

>  <Form> (1,886)
hydrochloride

>  <CAS> (1,886)
69-74-9

>  <URL> (1,886)
http://selleckchem.com/products/cytarabine-hydrochloride.html

$$$$
S5618 Hippuric acid.cdx
csChFnd80/04182514562D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4282    2.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6407    2.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2221    2.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303    0.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8514    2.0970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6407    4.1979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0038    2.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0681    2.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2750    2.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4812    2.7991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2750    0.6955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (1,887)
1891

>  <Formula> (1,887)
C9H9NO3

>  <MolWeight> (1,887)
179.17266

>  <Cat> (1,887)
S5618

>  <Name> (1,887)
Hippuric acid

>  <Synonyms> (1,887)
2-Benzamidoacetic acid, Benzoylglycine

>  <Target> (1,887)
Others

>  <Form> (1,887)
free base

>  <CAS> (1,887)
495-69-2

>  <URL> (1,887)
http://selleckchem.com/products/hippuric-acid.html

$$$$
S3934 Acetyl Resveratrol.cdx
csChFnd80/04182514562D

 26 27  0  0  0  0  0  0  0  0999 V2000
    9.6999    5.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7209    4.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8708    6.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4874    6.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8386    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1411    5.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1344    4.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,888)
1892

>  <Formula> (1,888)
C20H18O6

>  <MolWeight> (1,888)
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>  <Cat> (1,888)
S3934

>  <Name> (1,888)
Acetyl Resveratrol

>  <Synonyms> (1,888)
N/A

>  <Target> (1,888)
Others

>  <Form> (1,888)
free base

>  <CAS> (1,888)
42206-94-0

>  <URL> (1,888)
https://www.selleckchem.com/products/acetyl-resveratrol.html

$$$$
S3937 Pterostilbene.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (1,889)
1893

>  <Formula> (1,889)
C16H16O3

>  <MolWeight> (1,889)
256.29644

>  <Cat> (1,889)
S3937

>  <Name> (1,889)
Pterostilbene

>  <Synonyms> (1,889)
N/A

>  <Target> (1,889)
Others

>  <Form> (1,889)
free base

>  <CAS> (1,889)
537-42-8

>  <URL> (1,889)
https://www.selleckchem.com/products/pterostilbene.html

$$$$
S5205 Nilotinib  hydrochloride.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (1,890)
1894

>  <Formula> (1,890)
C28H23ClF3N7O

>  <MolWeight> (1,890)
565.9767296

>  <Cat> (1,890)
S5205

>  <Name> (1,890)
Nilotinib hydrochloride

>  <Synonyms> (1,890)
AMN-107 HCl

>  <Target> (1,890)
Bcr-Abl

>  <Form> (1,890)
hydrochloride

>  <CAS> (1,890)
923288-95-3

>  <URL> (1,890)
http://selleckchem.com/products/nilotinib-hydrochloride.html

$$$$
S5239 Paroxetine mesylate.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (1,891)
1895

>  <Formula> (1,891)
C20H24FNO6S

>  <MolWeight> (1,891)
425.4710632

>  <Cat> (1,891)
S5239

>  <Name> (1,891)
Paroxetine mesylate

>  <Synonyms> (1,891)
BRL-29060A mesylate,FG-7051 mesylate

>  <Target> (1,891)
Serotonin Transporter

>  <Form> (1,891)
Mesylate

>  <CAS> (1,891)
217797-14-3

>  <URL> (1,891)
http://selleckchem.com/products/paroxetine-mesylate.html

$$$$
S5240 lenvatinib Mesylate.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (1,892)
1896

>  <Formula> (1,892)
C22H23ClN4O7S

>  <MolWeight> (1,892)
522.95862

>  <Cat> (1,892)
S5240

>  <Name> (1,892)
Lenvatinib (E7080) Mesylate

>  <Synonyms> (1,892)
E7080 mesylate

>  <Target> (1,892)
c-Kit,c-RET,FGFR,PDGFR,VEGFR

>  <Form> (1,892)
Mesylate

>  <CAS> (1,892)
857890-39-2

>  <URL> (1,892)
http://selleckchem.com/products/lenvatinib-mesylate.html

$$$$
S5326 Dolasetron.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (1,893)
1897

>  <Formula> (1,893)
C19H20N2O3

>  <MolWeight> (1,893)
324.3737

>  <Cat> (1,893)
S5326

>  <Name> (1,893)
Dolasetron

>  <Synonyms> (1,893)
MDL-73147EF

>  <Target> (1,893)
5-HT Receptor

>  <Form> (1,893)
free base

>  <CAS> (1,893)
115956-12-2

>  <URL> (1,893)
https://www.selleckchem.com/products/dolasetron.html

$$$$
S5351 Cefmetazole sodium.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (1,894)
1898

>  <Formula> (1,894)
C15H16N7NaO5S3

>  <MolWeight> (1,894)
493.51621

>  <Cat> (1,894)
S5351

>  <Name> (1,894)
Cefmetazole sodium

>  <Synonyms> (1,894)
Sodium cefmetazole

>  <Target> (1,894)
Antibiotics

>  <Form> (1,894)
sodium salt

>  <CAS> (1,894)
56796-39-5

>  <URL> (1,894)
https://www.selleckchem.com/products/cefmetazole-sodium.html

$$$$
S5357 Safinamide.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (1,895)
1899

>  <Formula> (1,895)
C17H19FN2O2

>  <MolWeight> (1,895)
302.3433632

>  <Cat> (1,895)
S5357

>  <Name> (1,895)
Safinamide

>  <Synonyms> (1,895)
EMD-1195686, PNU-15774E

>  <Target> (1,895)
MAO

>  <Form> (1,895)
free base

>  <CAS> (1,895)
133865-89-1

>  <URL> (1,895)
http://selleckchem.com/products/safinamide.html

$$$$
S5358 Regadenoson.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (1,896)
1900

>  <Formula> (1,896)
C15H18N8O5

>  <MolWeight> (1,896)
390.35402

>  <Cat> (1,896)
S5358

>  <Name> (1,896)
Regadenoson

>  <Synonyms> (1,896)
CVT-3146, Lexiscan

>  <Target> (1,896)
Adenosine Receptor

>  <Form> (1,896)
free base

>  <CAS> (1,896)
313348-27-5

>  <URL> (1,896)
http://selleckchem.com/products/regadenoson.html

$$$$
S5373 Pseudolaric Acid B.cdx
csChFnd80/04182514562D

 32 34  0  0  0  0  0  0  0  0999 V2000
    7.1943    7.1047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.3730    6.4101    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,897)
1901

>  <Formula> (1,897)
C23H28O8

>  <MolWeight> (1,897)
432.46362

>  <Cat> (1,897)
S5373

>  <Name> (1,897)
Pseudolaric Acid B

>  <Synonyms> (1,897)
N/A

>  <Target> (1,897)
Fungal

>  <Form> (1,897)
Diterpenoids

>  <CAS> (1,897)
82508-31-4

>  <URL> (1,897)
https://www.selleckchem.com/products/pseudolaric-acid-b.html

$$$$
S5388 Betrixaban.cdx
csChFnd80/04182514562D

 32 34  0  0  0  0  0  0  0  0999 V2000
    9.7073    2.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5282    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2812    2.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4872    4.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5282    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3156    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    6.3037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2799    7.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0648    6.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2799    8.3978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,898)
1902

>  <Formula> (1,898)
C23H22ClN5O3

>  <MolWeight> (1,898)
451.90548

>  <Cat> (1,898)
S5388

>  <Name> (1,898)
Betrixaban

>  <Synonyms> (1,898)
PRT054021

>  <Target> (1,898)
Factor Xa

>  <Form> (1,898)
free base

>  <CAS> (1,898)
330942-05-7

>  <URL> (1,898)
https://www.selleckchem.com/products/betrixaban.html

$$$$
S5389 Betrixaban maleate.cdx
csChFnd80/04182514562D

 40 41  0  0  0  0  0  0  0  0999 V2000
    9.7129    2.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5331    2.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,899)
1903

>  <Formula> (1,899)
C27H26ClN5O7

>  <MolWeight> (1,899)
567.97764

>  <Cat> (1,899)
S5389

>  <Name> (1,899)
Betrixaban maleate

>  <Synonyms> (1,899)
N/A

>  <Target> (1,899)
Factor Xa

>  <Form> (1,899)
maleate

>  <CAS> (1,899)
936539-80-9

>  <URL> (1,899)
https://www.selleckchem.com/products/betrixaban-maleate.html

$$$$
S5411 Sultamicillin.cdx
csChFnd80/04182514562D

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 34 39  2  0  0  0  0
 34 40  2  0  0  0  0
M  END
>  <Mol_ID> (1,900)
1904

>  <Formula> (1,900)
C25H30N4O9S2

>  <MolWeight> (1,900)
594.6571

>  <Cat> (1,900)
S5411

>  <Name> (1,900)
Sultamicillin

>  <Synonyms> (1,900)
N/A

>  <Target> (1,900)
¦Â-lactamase

>  <Form> (1,900)
free base

>  <CAS> (1,900)
76497-13-7

>  <URL> (1,900)
http://selleckchem.com/products/sultamicillin.html

$$$$
S5413 Ertugliflozin.cdx
csChFnd80/04182514562D

 30 33  0  0  0  0  0  0  0  0999 V2000
    4.2455    2.8361    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8009    4.1700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4050    4.1700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3795    2.8963    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.8704    0.1560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9969    0.4292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,901)
1905

>  <Formula> (1,901)
C22H25ClO7

>  <MolWeight> (1,901)
436.8827

>  <Cat> (1,901)
S5413

>  <Name> (1,901)
Ertugliflozin

>  <Synonyms> (1,901)
MK-8835, PF-04971729

>  <Target> (1,901)
SGLT

>  <Form> (1,901)
free base

>  <CAS> (1,901)
1210344-57-2

>  <URL> (1,901)
https://www.selleckchem.com/products/ertugliflozin.html

$$$$
S5414 Diflucortolone valerate.cdx
csChFnd80/04182514562D

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    4.8033    4.2340    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1712    4.1663    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1112    2.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6307    3.5404    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7752    5.6210    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8203    2.8303    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1995    5.5870    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4565    3.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709    1.3927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6307    2.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  9  1  0  0  0  0
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  6 14  1  0  0  0  0
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  8 16  1  0  0  0  0
  8 17  1  1  0  0  0
  8 14  1  0  0  0  0
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M  END
>  <Mol_ID> (1,902)
1906

>  <Formula> (1,902)
C27H36F2O5

>  <MolWeight> (1,902)
478.5685464

>  <Cat> (1,902)
S5414

>  <Name> (1,902)
Diflucortolone valerate

>  <Synonyms> (1,902)
Afusona, Diflucortolone 21-valerate

>  <Target> (1,902)
Others

>  <Form> (1,902)
free base

>  <CAS> (1,902)
59198-70-8

>  <URL> (1,902)
http://selleckchem.com/products/diflucortolone-valerate.html

$$$$
S5482 Prilocaine hydrochloride.cdx
csChFnd80/04182514562D

 17 16  0  0  0  0  0  0  0  0999 V2000
    7.2773    2.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4862    2.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4862    4.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6534    2.8196    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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 14 15  1  0  0  0  0
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M  END
>  <Mol_ID> (1,903)
1907

>  <Formula> (1,903)
C13H21ClN2O

>  <MolWeight> (1,903)
256.77164

>  <Cat> (1,903)
S5482

>  <Name> (1,903)
Prilocaine hydrochloride

>  <Synonyms> (1,903)
N/A

>  <Target> (1,903)
Others

>  <Form> (1,903)
hydrochloride

>  <CAS> (1,903)
1786-81-8

>  <URL> (1,903)
https://www.selleckchem.com/products/prilocaine-hydrochloride.html

$$$$
S5493 Atropine sulfate.cdx
csChFnd80/04182514562D

 51 54  0  0  0  0  0  0  0  0999 V2000
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    3.3598   12.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1906   11.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6061   12.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0642   10.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0426   11.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0426   12.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 34  1  0  0  0  0
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M  END
>  <Mol_ID> (1,904)
1908

>  <Formula> (1,904)
C34H48N2O10S

>  <MolWeight> (1,904)
676.81732

>  <Cat> (1,904)
S5493

>  <Name> (1,904)
Atropine sulfate

>  <Synonyms> (1,904)
Sulfatropinol, Atropette, Tropintran

>  <Target> (1,904)
AChR

>  <Form> (1,904)
sulfate

>  <CAS> (1,904)
55-48-1

>  <URL> (1,904)
https://www.selleckchem.com/products/atropine-sulfate.html

$$$$
S5394 Tizoxanide.cdx
csChFnd80/04182514562D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6372    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
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 10 11  1  0  0  0  0
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M  END
>  <Mol_ID> (1,905)
1909

>  <Formula> (1,905)
C10H7N3O4S

>  <MolWeight> (1,905)
265.24528

>  <Cat> (1,905)
S5394

>  <Name> (1,905)
Tizoxanide

>  <Synonyms> (1,905)
Desacetyl-nitazoxanide

>  <Target> (1,905)
HCV Protease

>  <Form> (1,905)
free base

>  <CAS> (1,905)
173903-47-4

>  <URL> (1,905)
http://selleckchem.com/products/tizoxanide.html

$$$$
S5647 Emedastine Difumarate.cdx
csChFnd80/04182514562D

 38 38  0  0  0  0  0  0  0  0999 V2000
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    6.0701    5.9153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5191    5.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3709    3.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6868    7.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7792    4.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5191    6.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7528    3.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9087    7.5589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2148    4.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  8  1  0  0  0  0
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  5  9  2  0  0  0  0
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  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
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 13 18  1  0  0  0  0
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 23 24  2  0  0  0  0
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 33 35  1  0  0  0  0
 33 36  2  0  0  0  0
 34 37  1  0  0  0  0
 34 38  2  0  0  0  0
M  END
>  <Mol_ID> (1,906)
1910

>  <Formula> (1,906)
C25H34N4O9

>  <MolWeight> (1,906)
534.55886

>  <Cat> (1,906)
S5647

>  <Name> (1,906)
Emedastine Difumarate

>  <Synonyms> (1,906)
Rapimine, Emedastine fumarate

>  <Target> (1,906)
Histamine Receptor

>  <Form> (1,906)
Difumarate

>  <CAS> (1,906)
87233-62-3

>  <URL> (1,906)
http://selleckchem.com/products/emedastine-difumarate.html

$$$$
S5648 Iguratimod.cdx
csChFnd80/04182514562D

 27 29  0  0  0  0  0  0  0  0999 V2000
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    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
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  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
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  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 11  2  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
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 17 23  2  0  0  0  0
 18 24  1  0  0  0  0
 19 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 16 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,907)
1911

>  <Formula> (1,907)
C17H14N2O6S

>  <MolWeight> (1,907)
374.36786

>  <Cat> (1,907)
S5648

>  <Name> (1,907)
Iguratimod

>  <Synonyms> (1,907)
T-614

>  <Target> (1,907)
Immunology & Inflammation related

>  <Form> (1,907)
free base

>  <CAS> (1,907)
123663-49-0

>  <URL> (1,907)
http://selleckchem.com/products/iguratimod.html

$$$$
S5651 Dexrazoxane.cdx
csChFnd80/04182514562D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.4220    2.8015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4220    4.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2090    2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6310    4.8955    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.6350    0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8434    6.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8434    8.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0  0  0  0
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 13 15  1  0  0  0  0
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 15 18  2  0  0  0  0
 16 19  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,908)
1912

>  <Formula> (1,908)
C11H16N4O4

>  <MolWeight> (1,908)
268.26914

>  <Cat> (1,908)
S5651

>  <Name> (1,908)
Dexrazoxane

>  <Synonyms> (1,908)
ICRF-187

>  <Target> (1,908)
Others

>  <Form> (1,908)
free base

>  <CAS> (1,908)
24584-09-6

>  <URL> (1,908)
http://selleckchem.com/products/dexrazoxane.html

$$$$
S5494 Salbutamol.cdx
csChFnd80/04182514562D

 17 17  0  0  0  0  0  0  0  0999 V2000
    4.8477    2.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2111    2.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9107    1.3959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3982    3.3081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9982    0.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8  9  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,909)
1913

>  <Formula> (1,909)
C13H21NO3

>  <MolWeight> (1,909)
239.31074

>  <Cat> (1,909)
S5494

>  <Name> (1,909)
Salbutamol

>  <Synonyms> (1,909)
Albuterol

>  <Target> (1,909)
Adrenergic Receptor

>  <Form> (1,909)
free base

>  <CAS> (1,909)
18559-94-9

>  <URL> (1,909)
https://www.selleckchem.com/products/salbutamol.html

$$$$
S5500 Amodiaquine hydrochloride.cdx
csChFnd80/04182514562D

 27 27  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  7  1  1  0  0  0  0
  2 10  2  0  0  0  0
 11  2  1  0  0  0  0
  2  9  1  0  0  0  0
  5  3  1  0  0  0  0
 16  3  1  0  0  0  0
  6  4  1  0  0  0  0
  8  4  2  0  0  0  0
 12  5  1  0  0  0  0
  6 14  2  0  0  0  0
 17  7  2  0  0  0  0
 18  8  1  0  0  0  0
  9 13  2  0  0  0  0
 21  9  1  0  0  0  0
 10 12  1  0  0  0  0
 15 11  1  0  0  0  0
 19 12  2  0  0  0  0
 13 19  1  0  0  0  0
 14 17  1  0  0  0  0
 20 14  1  0  0  0  0
 22 15  1  0  0  0  0
 23 15  1  0  0  0  0
 16 18  2  0  0  0  0
 25 22  1  0  0  0  0
 24 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,910)
1914

>  <Formula> (1,910)
C20H24Cl3N3O

>  <MolWeight> (1,910)
428.78306

>  <Cat> (1,910)
S5500

>  <Name> (1,910)
Amodiaquine hydrochloride

>  <Synonyms> (1,910)
N/A

>  <Target> (1,910)
Immunology & Inflammation related

>  <Form> (1,910)
dihydrochloride

>  <CAS> (1,910)
69-44-3

>  <URL> (1,910)
https://www.selleckchem.com/products/amodiaquine-hydrochloride.html

$$$$
S5501 Hydrocortisone acetate.cdx
csChFnd80/04182514562D

 32 35  0  0  0  0  0  0  0  0999 V2000
    7.3139    4.1415    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3139    2.7574    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6501    4.5460    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1057    4.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0897    2.0813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6342    2.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4913    3.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9187    4.2054    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9187    2.7893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0897    0.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7103    4.8654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6943    2.0920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8708    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4699    2.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6943    3.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4328    0.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2563    2.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9027    1.1923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0450    4.5494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3617    6.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0163    6.8883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7211    7.6201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0736    7.9859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0667    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4330    9.3401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 31  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 32  1  6  0  0  0
  3 23  1  6  0  0  0
  3 24  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5 21  1  1  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  8 11  1  1  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
  9 22  1  6  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  1  0  0  0
 13 14  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (1,911)
1915

>  <Formula> (1,911)
C23H32O6

>  <MolWeight> (1,911)
404.49658

>  <Cat> (1,911)
S5501

>  <Name> (1,911)
Hydrocortisone acetate

>  <Synonyms> (1,911)
Cortisol 21-acetate

>  <Target> (1,911)
Immunology & Inflammation related

>  <Form> (1,911)
free base

>  <CAS> (1,911)
50-03-3

>  <URL> (1,911)
https://www.selleckchem.com/products/hydrocortisone-acetate.html

$$$$
S5537 Tizanidine.cdx
csChFnd80/04182514562D

 16 18  0  0  0  0  0  0  0  0999 V2000
    4.5609    2.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3520    2.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5609    0.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8814    2.5613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3520    4.2284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1511    2.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3449    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8926    0.2700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6922    1.4030    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1601    4.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1511    0.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9188    2.8356    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    0.6970    6.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
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 10 13  1  0  0  0  0
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 14 16  1  0  0  0  0
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M  END
>  <Mol_ID> (1,912)
1916

>  <Formula> (1,912)
C9H8ClN5S

>  <MolWeight> (1,912)
253.71132

>  <Cat> (1,912)
S5537

>  <Name> (1,912)
Tizanidine

>  <Synonyms> (1,912)
N/A

>  <Target> (1,912)
Adrenergic Receptor

>  <Form> (1,912)
¦Á2-adrenergic agonists

>  <CAS> (1,912)
51322-75-9

>  <URL> (1,912)
http://selleckchem.com/products/tizanidine.html

$$$$
S5540 Landiolol hydrochloride.cdx
csChFnd80/04182514562D

 37 38  0  0  0  0  0  0  0  0999 V2000
    7.2156    2.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4277    2.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6397    2.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8518    4.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0467    4.8852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2473    4.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0348    2.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4654    4.8953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6745    4.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8881    4.8980    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.0994    4.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3119    4.8986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,913)
1917

>  <Formula> (1,913)
C25H40ClN3O8

>  <MolWeight> (1,913)
546.0534

>  <Cat> (1,913)
S5540

>  <Name> (1,913)
Landiolol hydrochloride

>  <Synonyms> (1,913)
ONO-1101 hydrochloride

>  <Target> (1,913)
Adrenergic Receptor

>  <Form> (1,913)
hydrochloride

>  <CAS> (1,913)
144481-98-1

>  <URL> (1,913)
https://www.selleckchem.com/products/landiolol-hydrochloride.html

$$$$
S5620 NSI-189.cdx
csChFnd80/04182514562D

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  1  3  1  0  0  0  0
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M  END
>  <Mol_ID> (1,914)
1918

>  <Formula> (1,914)
C22H30N4O

>  <MolWeight> (1,914)
366.4998

>  <Cat> (1,914)
S5620

>  <Name> (1,914)
NSI-189

>  <Synonyms> (1,914)
N/A

>  <Target> (1,914)
Others

>  <Form> (1,914)
free base

>  <CAS> (1,914)
1270138-40-3

>  <URL> (1,914)
http://selleckchem.com/products/nsi-189.html

$$$$
S5621 Cilastatin.cdx
csChFnd80/04182514562D

 24 24  0  0  0  0  0  0  0  0999 V2000
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  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
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M  END
>  <Mol_ID> (1,915)
1919

>  <Formula> (1,915)
C16H26N2O5S

>  <MolWeight> (1,915)
358.45304

>  <Cat> (1,915)
S5621

>  <Name> (1,915)
Cilastatin

>  <Synonyms> (1,915)
MK0791

>  <Target> (1,915)
Others

>  <Form> (1,915)
free base

>  <CAS> (1,915)
82009-34-5

>  <URL> (1,915)
http://selleckchem.com/products/cilastatin.html

$$$$
S5623 Bedaquiline.cdx
csChFnd80/04182514562D

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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (1,916)
1920

>  <Formula> (1,916)
C32H31BrN2O2

>  <MolWeight> (1,916)
555.50474

>  <Cat> (1,916)
S5623

>  <Name> (1,916)
Bedaquiline

>  <Synonyms> (1,916)
TMC-207, R207910

>  <Target> (1,916)
ATPase

>  <Form> (1,916)
free base

>  <CAS> (1,916)
843663-66-1

>  <URL> (1,916)
https://www.selleckchem.com/products/bedaquiline.html

$$$$
S5626 Benzalkonium chloride.cdx
csChFnd80/04182514562D

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  4  5  2  0  0  0  0
A   18
2-7
M  END
>  <Mol_ID> (1,917)
1921

>  <Formula> (1,917)
C15H26ClNR

>  <MolWeight> (1,917)
255.82664

>  <Cat> (1,917)
S5626

>  <Name> (1,917)
Benzalkonium chloride

>  <Synonyms> (1,917)
N/A

>  <Target> (1,917)
Others

>  <Form> (1,917)
free base

>  <CAS> (1,917)
63449-41-2, 8001-54-5

>  <URL> (1,917)
https://www.selleckchem.com/products/benzalkonium-chloride.html

$$$$
S4698 Vitamin K1.cdx
csChFnd80/04182514562D

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    2.4427    3.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4427    2.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8775    3.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
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  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
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 19 20  1  0  0  0  0
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 22 24  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,918)
1922

>  <Formula> (1,918)
C31H46O2

>  <MolWeight> (1,918)
450.69574

>  <Cat> (1,918)
S4698

>  <Name> (1,918)
Vitamin K1

>  <Synonyms> (1,918)
Phyllohydroquinone, Phylloquinone, Phytomenadione, Phytonadione

>  <Target> (1,918)
Vitamin

>  <Form> (1,918)
2-methyl-1,4-naphthoquinones

>  <CAS> (1,918)
84-80-0

>  <URL> (1,918)
https://www.selleckchem.com/products/vitamin-k1.html

$$$$
S5065 Ganciclovir sodium.cdx
csChFnd80/04182514562D

 19 19  0  0  0  0  0  0  0  0999 V2000
    3.5900    5.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5900    7.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4096    5.0430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6876    6.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    5.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,919)
1923

>  <Formula> (1,919)
C9H12N5NaO4

>  <MolWeight> (1,919)
277.21245

>  <Cat> (1,919)
S5065

>  <Name> (1,919)
Ganciclovir sodium

>  <Synonyms> (1,919)
RS-21592 sodium, Cytovene IV sodium, BW 759 sodium, 2'-Nor-2'-deoxyguanosine sodium

>  <Target> (1,919)
CMV

>  <Form> (1,919)
Nucleoside 

>  <CAS> (1,919)
107910-75-8

>  <URL> (1,919)
https://www.selleckchem.com/products/ganciclovir-sodium.html

$$$$
S5255 Nicardipine.cdx
csChFnd80/04182514562D

 35 37  0  0  0  0  0  0  0  0999 V2000
    4.8701    5.6043    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    6.0735    7.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6459    7.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4196    5.6031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6625    2.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5592    5.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 33 35  1  0  0  0  0
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M  END
>  <Mol_ID> (1,920)
1924

>  <Formula> (1,920)
C26H29N3O6

>  <MolWeight> (1,920)
479.52496

>  <Cat> (1,920)
S5255

>  <Name> (1,920)
Nicardipine

>  <Synonyms> (1,920)
YC-93

>  <Target> (1,920)
Calcium Channel

>  <Form> (1,920)
free base

>  <CAS> (1,920)
55985-32-5

>  <URL> (1,920)
https://www.selleckchem.com/products/nicardipine.html

$$$$
Difluoxacin hydrochloride .cdx
csChFnd80/04182514562D

 30 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,921)
1925

>  <Formula> (1,921)
C21H20ClF2N3O3

>  <MolWeight> (1,921)
435.8516064

>  <Cat> (1,921)
S5041

>  <Name> (1,921)
Difloxacin hydrochloride

>  <Synonyms> (1,921)
N/A

>  <Target> (1,921)
Antibiotics

>  <Form> (1,921)
hydrochloride

>  <CAS> (1,921)
91296-86-5

>  <URL> (1,921)
http://selleckchem.com/products/difloxacin-hydrochloride.html

$$$$
Edoxaban.cdx
csChFnd80/04182514562D

 49 51  0  0  0  0  0  0  0  0999 V2000
    9.9647    2.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 26  1  0  0  0  0
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 30 31  2  0  0  0  0
 30 35  1  0  0  0  0
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 39 40  2  0  0  0  0
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 46 47  2  0  0  0  0
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 46 49  1  0  0  0  0
M  END
>  <Mol_ID> (1,922)
1926

>  <Formula> (1,922)
C31H40ClN7O8S2

>  <MolWeight> (1,922)
738.2744

>  <Cat> (1,922)
S7280

>  <Name> (1,922)
Edoxaban tosylate Monohydrate

>  <Synonyms> (1,922)
DU-176b

>  <Target> (1,922)
Factor Xa

>  <Form> (1,922)
Tosylate hydrate

>  <CAS> (1,922)
1229194-11-9

>  <URL> (1,922)
http://selleckchem.com/products/edoxaban.html

$$$$

csChFnd80/04182514562D

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.4285    2.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6399    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,923)
1927

>  <Formula> (1,923)
C10H12N2O3

>  <MolWeight> (1,923)
208.21388

>  <Cat> (1,923)
S5839

>  <Name> (1,923)
L-Kynurenine

>  <Synonyms> (1,923)
(S)-Kynurenine

>  <Target> (1,923)
AhR

>  <Form> (1,923)
Free Base

>  <CAS> (1,923)
2922-83-0

>  <URL> (1,923)
http://www.selleckchem.com/products/l-kynurenine.html

$$$$

csChFnd80/04182514562D

 11 10  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,924)
1928

>  <Formula> (1,924)
C4H11Cl2N2O2P

>  <MolWeight> (1,924)
221.022101

>  <Cat> (1,924)
S5840

>  <Name> (1,924)
Palifosfamide

>  <Synonyms> (1,924)
ZIO-201, Isophosphamide mustard

>  <Target> (1,924)
DNA alkylator

>  <Form> (1,924)
Free Base

>  <CAS> (1,924)
31645-39-3

>  <URL> (1,924)
http://www.selleckchem.com/products/palifosfamide.html

$$$$

csChFnd80/04182514562D

 35 38  0  0  0  0  0  0  0  0999 V2000
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 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
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M  END
>  <Mol_ID> (1,925)
1929

>  <Formula> (1,925)
C26H37N5O2

>  <MolWeight> (1,925)
451.60428

>  <Cat> (1,925)
S5842

>  <Name> (1,925)
Cabergoline

>  <Synonyms> (1,925)
FCE-21336

>  <Target> (1,925)
Dopamine Receptor

>  <Form> (1,925)
Free Base

>  <CAS> (1,925)
81409-90-7

>  <URL> (1,925)
http://www.selleckchem.com/products/cabergoline.html

$$$$

csChFnd80/04182514562D

 39 40  0  0  0  0  0  0  0  0999 V2000
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   12.6056   10.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0038    2.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2122    1.3954    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0038    3.4886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4207    2.0931    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6292    1.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2122    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4207    3.4886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8377    2.0931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6292    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 10  2  0  0  0  0
  8 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 32 36  1  1  0  0  0
 34 37  1  1  0  0  0
 35 38  1  0  0  0  0
 35 39  2  0  0  0  0
M  END
>  <Mol_ID> (1,926)
1930

>  <Formula> (1,926)
C25H36N4O10

>  <MolWeight> (1,926)
552.57414

>  <Cat> (1,926)
S5843

>  <Name> (1,926)
Cinitapride Hydrogen Tartrate

>  <Synonyms> (1,926)
N/A

>  <Target> (1,926)
5-HT Receptor

>  <Form> (1,926)
Hydrogen Tartrate

>  <CAS> (1,926)
1207859-16-2

>  <URL> (1,926)
http://www.selleckchem.com/products/cinitapride-hydrogen-tartrate.html

$$$$

csChFnd80/04182514562D

 16 17  0  0  0  0  0  0  0  0999 V2000
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    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  1 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
M  END
>  <Mol_ID> (1,927)
1931

>  <Formula> (1,927)
C15H12O

>  <MolWeight> (1,927)
208.25518

>  <Cat> (1,927)
S5845

>  <Name> (1,927)
Chalcone

>  <Synonyms> (1,927)
benzylideneacetophenone, phenyl styryl ketone, benzalacetophenone, ¦Â-phenylacrylophenone

>  <Target> (1,927)
Fungal

>  <Form> (1,927)
Free Base

>  <CAS> (1,927)
94-41-7

>  <URL> (1,927)
http://www.selleckchem.com/products/chalcone.html

$$$$

csChFnd80/04182514562D

 33 37  0  0  0  0  0  0  0  0999 V2000
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    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6138    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9833    4.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4159    5.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7853    5.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2179    7.1092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5968   13.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0810   14.9790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4504   14.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4908   15.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8223   15.1921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1998   16.9942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  6 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 10  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  3  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 26 27  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
M  END
>  <Mol_ID> (1,928)
1932

>  <Formula> (1,928)
C26H27N5O2

>  <MolWeight> (1,928)
441.52488

>  <Cat> (1,928)
S5858

>  <Name> (1,928)
Vilazodone

>  <Synonyms> (1,928)
EMD-68843, SB-659746A

>  <Target> (1,928)
5-HT Receptor,Serotonin Transporter

>  <Form> (1,928)
Free Base

>  <CAS> (1,928)
163521-12-8

>  <URL> (1,928)
https://www.selleckchem.com/products/vilazodone.html

$$$$

csChFnd80/04182514562D

 45 48  0  0  0  0  0  0  0  0999 V2000
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    6.1025    2.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6621    4.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1025    0.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2859    2.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6395    0.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    2.8423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6621    6.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
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  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
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  9 13  1  0  0  0  0
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 33 35  1  0  0  0  0
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 34 37  1  0  0  0  0
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 38 42  1  0  0  0  0
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M  END
>  <Mol_ID> (1,929)
1933

>  <Formula> (1,929)
C36H41N3O6

>  <MolWeight> (1,929)
611.72724

>  <Cat> (1,929)
S5861

>  <Name> (1,929)
Lercanidipine

>  <Synonyms> (1,929)
N/A

>  <Target> (1,929)
Calcium Channel

>  <Form> (1,929)
Free Base

>  <CAS> (1,929)
100427-26-7

>  <URL> (1,929)
http://www.selleckchem.com/products/lercanidipine.html

$$$$

csChFnd80/04182514562D

 20 20  0  0  0  0  0  0  0  0999 V2000
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    0.0000    1.4184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0106    4.2169    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6755    4.1505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2604    4.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4982    3.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6755    5.5072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9195    3.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9205    6.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0935    4.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  2  1  0  0  0  0
  3  7  1  0  0  0  0
  8  4  2  0  0  0  0
 10  5  2  0  0  0  0
 11  5  1  0  0  0  0
  9  6  2  0  0  0  0
  9  8  1  0  0  0  0
 13  8  1  0  0  0  0
 12  9  1  0  0  0  0
 15 11  1  0  0  0  0
 14 16  1  0  0  0  0
 17 14  1  0  0  0  0
 18 14  1  0  0  0  0
 16 15  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,930)
1934

>  <Formula> (1,930)
C14H22ClN3O2

>  <MolWeight> (1,930)
299.79638

>  <Cat> (1,930)
S5862

>  <Name> (1,930)
Metoclopramide

>  <Synonyms> (1,930)
N/A

>  <Target> (1,930)
Dopamine Receptor

>  <Form> (1,930)
Free Base

>  <CAS> (1,930)
364-62-5

>  <URL> (1,930)
http://www.selleckchem.com/products/metoclopramide.html

$$$$

csChFnd80/04182514562D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.9232    2.9276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6441    2.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7777    4.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1356    2.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7082    3.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    0.9899    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4082    4.6123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8186    5.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3478    2.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6276    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.5603    2.2274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7727    2.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9852    2.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7727    4.3273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1976    2.9273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9852    0.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4100    2.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1976    0.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4100    0.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,931)
1935

>  <Formula> (1,931)
C13H13N3O4

>  <MolWeight> (1,931)
275.26002

>  <Cat> (1,931)
S5863

>  <Name> (1,931)
Metronidazole Benzoate

>  <Synonyms> (1,931)
Benzoyl metronidazole

>  <Target> (1,931)
Bacterial

>  <Form> (1,931)
Benzoate

>  <CAS> (1,931)
13182-89-3

>  <URL> (1,931)
http://www.selleckchem.com/products/metronidazole-benzoate.html

$$$$

csChFnd80/04182514562D

 29 32  0  0  0  0  0  0  0  0999 V2000
    7.1830    3.0368    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9798    2.3255    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1289    4.4286    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5212    2.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7526    2.9827    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0477    0.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4632    4.9103    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9094    5.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2564    5.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3309    3.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6048    2.2369    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7332    4.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    0.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1018    6.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6655    5.6381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6047    0.8507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3611    2.8932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5508    3.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5180    5.0050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0788    7.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7234    6.5941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4033    0.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1726    2.1331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6955    8.6205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2308    1.7771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    3.7428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7395    1.6953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 27  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 28  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 29  1  6  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  6  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  1  0  0  0
 12 19  2  0  0  0  0
 13 16  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  2  0  0  0  0
 16 22  2  0  0  0  0
 17 23  1  0  0  0  0
 20 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
>  <Mol_ID> (1,932)
1936

>  <Formula> (1,932)
C21H28O5

>  <MolWeight> (1,932)
360.44402

>  <Cat> (1,932)
S5869

>  <Name> (1,932)
Cortisone

>  <Synonyms> (1,932)
N/A

>  <Target> (1,932)
Immunology & Inflammation related

>  <Form> (1,932)
Free Base

>  <CAS> (1,932)
53-06-5

>  <URL> (1,932)
https://www.selleckchem.com/products/cortisone.html

$$$$

csChFnd80/04182514562D

 30 29  0  0  0  0  0  0  0  0999 V2000
    2.5810    4.8724    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9242    6.1288    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8069    5.5801    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6090    5.8444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3998    6.4629    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0329    7.5389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7540    4.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8061    6.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8782    8.9303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0596    4.9043    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2721    4.2043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2721    2.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4766    2.1052    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0517    2.0961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6788    2.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4766    0.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6788    4.1798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9141    2.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6776    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8998    4.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    2.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1226    4.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3733    3.5093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6162    7.4945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5581    4.1814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2930    7.5409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    9.9511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.9511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    8.5511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4643    4.9339    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 23  1  6  0  0  0
  2  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2 24  1  6  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 25  1  1  0  0  0
  5  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5 26  1  6  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  1  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,933)
1937

>  <Formula> (1,933)
C17H28BrNO7

>  <MolWeight> (1,933)
438.31072

>  <Cat> (1,933)
S5873

>  <Name> (1,933)
Scopolamine HBr trihydrate

>  <Synonyms> (1,933)
N/A

>  <Target> (1,933)
AChR

>  <Form> (1,933)
HBr trihydrate

>  <CAS> (1,933)
6533-68-2

>  <URL> (1,933)
https://www.selleckchem.com/products/scopolamine-hbr-trihydrate.html

$$$$

csChFnd80/04182514562D

 12 10  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7622    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9887    3.8331    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
>  <Mol_ID> (1,934)
1938

>  <Formula> (1,934)
C7H16ClNO3

>  <MolWeight> (1,934)
197.65984

>  <Cat> (1,934)
S5874

>  <Name> (1,934)
D-Carnitine hydrochloride

>  <Synonyms> (1,934)
(S)-Carnitine hydrochloride, (+)-Carnitine hydrochloride

>  <Target> (1,934)
Mitochondrial Metabolism

>  <Form> (1,934)
hydrochloride

>  <CAS> (1,934)
10017-44-4

>  <URL> (1,934)
https://www.selleckchem.com/products/d-carnitine-hydrochloride.html

$$$$

csChFnd80/04182514562D

 63 68  0  0  0  0  0  0  0  0999 V2000
    2.4165   10.7868    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4165    9.3868    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    8.6868    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    9.3868    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413   10.7868    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289   11.4868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   11.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0496   11.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.6892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8909   11.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1066   11.9554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4066   13.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,935)
1939

>  <Formula> (1,935)
C48H52F2O11S2

>  <MolWeight> (1,935)
907.0466864

>  <Cat> (1,935)
S5901

>  <Name> (1,935)
Canagliflozin hemihydrate

>  <Synonyms> (1,935)
N/A

>  <Target> (1,935)
SGLT

>  <Form> (1,935)
hemihydrate

>  <CAS> (1,935)
928672-86-0

>  <URL> (1,935)
http://www.selleckchem.com/products/canagliflozin-hemihydrate.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (1,936)
1940

>  <Formula> (1,936)
C16H15N3O3

>  <MolWeight> (1,936)
297.3086

>  <Cat> (1,936)
S5903

>  <Name> (1,936)
JANEX-1

>  <Synonyms> (1,936)
WHI-P131

>  <Target> (1,936)
JAK

>  <Form> (1,936)
Free Base

>  <CAS> (1,936)
202475-60-3

>  <URL> (1,936)
http://www.selleckchem.com/products/janex-1.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (1,937)
1941

>  <Formula> (1,937)
C16H13Br2N3O3

>  <MolWeight> (1,937)
455.10072

>  <Cat> (1,937)
S5904

>  <Name> (1,937)
WHI-P97

>  <Synonyms> (1,937)
N/A

>  <Target> (1,937)
JAK

>  <Form> (1,937)
Free Base

>  <CAS> (1,937)
211555-05-4

>  <URL> (1,937)
http://www.selleckchem.com/products/whi-p97.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (1,938)
1942

>  <Formula> (1,938)
C8H16N2O4

>  <MolWeight> (1,938)
204.22364

>  <Cat> (1,938)
S5905

>  <Name> (1,938)
Suberohydroxamic acid

>  <Synonyms> (1,938)
suberic bishydroxamic acid

>  <Target> (1,938)
HDAC

>  <Form> (1,938)
Free Base

>  <CAS> (1,938)
38937-66-5

>  <URL> (1,938)
http://www.selleckchem.com/products/suberohydroxamic-acid.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (1,939)
1943

>  <Formula> (1,939)
C19H25N7O2

>  <MolWeight> (1,939)
383.4475

>  <Cat> (1,939)
S5909

>  <Name> (1,939)
Anagliptin

>  <Synonyms> (1,939)
N/A

>  <Target> (1,939)
DPP

>  <Form> (1,939)
Free Base

>  <CAS> (1,939)
739366-20-2

>  <URL> (1,939)
http://www.selleckchem.com/products/anagliptin.html

$$$$

csChFnd80/04182514562D

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 21 30  2  0  0  0  0
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 29 32  1  0  0  0  0
 27 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,940)
1944

>  <Formula> (1,940)
C21H18F3N3O5

>  <MolWeight> (1,940)
449.3799296

>  <Cat> (1,940)
S5911

>  <Name> (1,940)
Bictegravir

>  <Synonyms> (1,940)
GS-9883

>  <Target> (1,940)
COVID-19,Integrase

>  <Form> (1,940)
Free Base

>  <CAS> (1,940)
1611493-60-7

>  <URL> (1,940)
http://www.selleckchem.com/products/bictegravir.html

$$$$

csChFnd80/04182514562D

 29 33  0  0  0  0  0  0  0  0999 V2000
    1.2125    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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  7 12  1  0  0  0  0
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 12 13  1  0  0  0  0
  7 15  2  0  0  0  0
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 26 29  1  0  0  0  0
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  6 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,941)
1945

>  <Formula> (1,941)
C22H23N5O2

>  <MolWeight> (1,941)
389.45032

>  <Cat> (1,941)
S5917

>  <Name> (1,941)
Solcitinib

>  <Synonyms> (1,941)
GLPG0778, GSK2586184

>  <Target> (1,941)
JAK

>  <Form> (1,941)
Free Base

>  <CAS> (1,941)
1206163-45-2

>  <URL> (1,941)
http://www.selleckchem.com/products/solcitinib.html

$$$$

csChFnd80/04182514562D

 28 27  0  0  0  0  0  0  0  0999 V2000
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  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
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M  END
>  <Mol_ID> (1,942)
1946

>  <Formula> (1,942)
C20H34ClN3O4

>  <MolWeight> (1,942)
415.95466

>  <Cat> (1,942)
S5923

>  <Name> (1,942)
Celiprolol hydrochloride

>  <Synonyms> (1,942)
N/A

>  <Target> (1,942)
Adrenergic Receptor

>  <Form> (1,942)
hydrochloride

>  <CAS> (1,942)
57470-78-7

>  <URL> (1,942)
http://www.selleckchem.com/products/celiprolol-hydrochloride.html

$$$$

csChFnd80/04182514562D

 26 24  0  0  0  0  0  0  0  0999 V2000
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A   26
0.5H2O
M  END
>  <Mol_ID> (1,943)
1947

>  <Formula> (1,943)
C17H28Cl3N5R

>  <MolWeight> (1,943)
408.79672

>  <Cat> (1,943)
S5924

>  <Name> (1,943)
Olanexidine Hydrochloride semihydrate

>  <Synonyms> (1,943)
OPB-2045, OPB-2045G

>  <Target> (1,943)
Bacterial

>  <Form> (1,943)
Hydrochloride semihydrate

>  <CAS> (1,943)
218282-71-4

>  <URL> (1,943)
http://www.selleckchem.com/products/olanexidine-hydrochloride-semihydrate.html

$$$$

csChFnd80/04182514562D

 29 30  0  0  0  0  0  0  0  0999 V2000
   13.0622    1.3527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2746    0.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4870    1.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4870    2.7527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2746    3.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0622    2.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2746    4.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0622    5.5527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8497    4.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8497    3.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6995    0.6527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6373    2.7527    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4249    3.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    2.7527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    4.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7876    4.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.2402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6373    1.3527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0622    6.9527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6808    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  6 10  2  0  0  0  0
  5  7  2  0  0  0  0
  3 11  2  0  0  0  0
 12 13  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 19 24  2  0  0  0  0
 25 26  1  0  0  0  0
 22 25  1  0  0  0  0
 15 19  1  0  0  0  0
 14 16  1  0  0  0  0
 13 14  1  0  0  0  0
 12 27  1  1  0  0  0
 10 12  1  0  0  0  0
  8 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,944)
1948

>  <Formula> (1,944)
C21H27ClN2O5

>  <MolWeight> (1,944)
422.90248

>  <Cat> (1,944)
S5925

>  <Name> (1,944)
Olodaterol hydrochloride

>  <Synonyms> (1,944)
BI-1744 HCl

>  <Target> (1,944)
Adrenergic Receptor

>  <Form> (1,944)
hydrochloride

>  <CAS> (1,944)
869477-96-3

>  <URL> (1,944)
http://www.selleckchem.com/products/olodaterol-hydrochloride.html

$$$$

csChFnd80/04182514562D

 21 21  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2574    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.1789    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 11  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 17 20  1  0  0  0  0
 13 14  1  0  0  0  0
  9 10  1  0  0  0  0
  1  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,945)
1949

>  <Formula> (1,945)
C17H27Cl2NO

>  <MolWeight> (1,945)
332.30838

>  <Cat> (1,945)
S5926

>  <Name> (1,945)
Pitolisant hydrochloride

>  <Synonyms> (1,945)
Tiprolisant hydrochloride, BF-2649 HCl

>  <Target> (1,945)
Histamine Receptor

>  <Form> (1,945)
hydrochloride

>  <CAS> (1,945)
903576-44-3

>  <URL> (1,945)
http://www.selleckchem.com/products/pitolisant-hydrochloride.html

$$$$

csChFnd80/04182514562D

 17 17  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,946)
1950

>  <Formula> (1,946)
C11H16ClN5

>  <MolWeight> (1,946)
253.73124

>  <Cat> (1,946)
S5927

>  <Name> (1,946)
Proguanil

>  <Synonyms> (1,946)
chlorguanide, chloroguanide

>  <Target> (1,946)
Anti-infection,DHFR

>  <Form> (1,946)
Free Base

>  <CAS> (1,946)
500-92-5

>  <URL> (1,946)
http://www.selleckchem.com/products/proguanil.html

$$$$

csChFnd80/04182514562D

 20 21  0  0  0  0  0  0  0  0999 V2000
    4.8180    3.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0200    2.6422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2116    3.2949    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4082    4.6833    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.6058    2.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7711    4.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8487    3.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8180    4.7558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4038    3.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6058    1.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2786    3.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8487    5.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4082    6.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7862    3.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1811    1.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4142    0.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1811    2.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4663    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.2683    2.6525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9978    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  1  0  0  0  0
  8  1  2  0  0  0  0
  3  2  1  1  0  0  0
  6  3  1  0  0  0  0
  7  3  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
 14  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  5  2  0  0  0  0
 11  7  1  0  0  0  0
 12  7  1  0  0  0  0
  7 19  1  1  0  0  0
 17  9  2  0  0  0  0
 16 10  1  0  0  0  0
 14 11  1  0  0  0  0
 13 12  1  0  0  0  0
 15 16  2  0  0  0  0
 18 15  1  0  0  0  0
 17 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,947)
1951

>  <Formula> (1,947)
C14H18Cl2N2O

>  <MolWeight> (1,947)
301.21152

>  <Cat> (1,947)
S5930

>  <Name> (1,947)
PNU 282987 HCl

>  <Synonyms> (1,947)
N/A

>  <Target> (1,947)
AChR

>  <Form> (1,947)
Free Base

>  <CAS> (1,947)
123464-89-1

>  <URL> (1,947)
https://www.selleckchem.com/products/pnu-282987-hcl.html

$$$$

csChFnd80/04182514562D

 31 33  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6230    3.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3925    4.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3791    5.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6142    6.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8631    5.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7018    1.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9145    2.0960    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9160    3.4986    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7046    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4896    3.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1270    1.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1284    4.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3458    3.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5605    4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5605    5.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3485    6.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1351    5.5965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7730    3.4963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9160    4.9035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  6  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
  8 10  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 19 23  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 24 29  2  0  0  0  0
 26 30  1  0  0  0  0
 20 24  1  0  0  0  0
 16 17  1  0  0  0  0
  7 16  1  0  0  0  0
  5  6  1  0  0  0  0
  2  5  1  0  0  0  0
 20 31  1  6  0  0  0
M  END
>  <Mol_ID> (1,948)
1952

>  <Formula> (1,948)
C25H32N2O4

>  <MolWeight> (1,948)
424.53258

>  <Cat> (1,948)
S5935

>  <Name> (1,948)
Alvimopan

>  <Synonyms> (1,948)
LY 246736, ADL 8-2698

>  <Target> (1,948)
Opioid Receptor

>  <Form> (1,948)
Free Base

>  <CAS> (1,948)
156053-89-3

>  <URL> (1,948)
http://www.selleckchem.com/products/alvimopan.html

$$$$

csChFnd80/04182514562D

 22 22  0  0  0  0  0  0  0  0999 V2000
    3.1249    4.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.2498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2752    2.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4927    2.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4927    0.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0553    0.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7052    0.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9176    0.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1300    0.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3425    0.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5549    0.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7673    0.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9798    0.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1922    0.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    1.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  3  5  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 11 14  1  0  0  0  0
  7  8  1  0  0  0  0
  2  6  1  0  0  0  0
  2 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,949)
1953

>  <Formula> (1,949)
C19H33NO2

>  <MolWeight> (1,949)
307.47082

>  <Cat> (1,949)
S5950

>  <Name> (1,949)
Fingolimod

>  <Synonyms> (1,949)
FTY-720A, FTY-720

>  <Target> (1,949)
S1P Receptor

>  <Form> (1,949)
Free Base

>  <CAS> (1,949)
162359-55-9

>  <URL> (1,949)
https://www.selleckchem.com/products/fingolimod.html

$$$$

csChFnd80/04182514562D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1870    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7870    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,950)
1954

>  <Formula> (1,950)
C16H11Cl2FO2

>  <MolWeight> (1,950)
325.1617432

>  <Cat> (1,950)
S7323

>  <Name> (1,950)
Itanapraced (CHF 5074)

>  <Synonyms> (1,950)
CSP-1103

>  <Target> (1,950)
Secretase,Secretase

>  <Form> (1,950)
Free Base

>  <CAS> (1,950)
749269-83-8

>  <URL> (1,950)
http://www.selleckchem.com/products/chf-5074.html

$$$$

csChFnd80/04182514562D

 38 43  0  0  0  0  0  0  0  0999 V2000
    2.6082    5.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6082    4.4040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8207    3.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0331    4.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0331    5.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8207    6.5040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    6.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2413    3.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2413    2.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4538    1.6064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6662    2.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6662    3.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4538    4.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9977    1.8738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8206    3.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9977    4.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4288    5.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4423    6.4524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7935    5.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7302    4.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0996    5.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5323    6.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5955    7.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2261    7.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2925    8.1243    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.2991    3.3887    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.0332    3.9699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    7.7140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3978    4.2599    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.6879    2.8953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1078    5.6246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7625    4.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7511    1.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4511    0.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8205    0.9335    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.9669    2.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8573    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 12  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 24 25  1  0  0  0  0
 20 26  1  0  0  0  0
 21 27  1  0  0  0  0
  7 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29  7  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 30 33  2  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 31  1  0  0  0  0
 36 38  1  6  0  0  0
M  END
>  <Mol_ID> (1,951)
1955

>  <Formula> (1,951)
C25H21F3N6O3S

>  <MolWeight> (1,951)
542.5328496

>  <Cat> (1,951)
S7965

>  <Name> (1,951)
PLX8394

>  <Synonyms> (1,951)
N/A

>  <Target> (1,951)
Raf

>  <Form> (1,951)
Free Base

>  <CAS> (1,951)
1393466-87-9

>  <URL> (1,951)
http://www.selleckchem.com/products/plx8394.html

$$$$
S5371 Ajmaline.cdx
csChFnd80/04182514562D

 29 34  0  0  0  0  0  0  0  0999 V2000
    4.1379    3.5590    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5365    2.2682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7527    3.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3907    5.5228    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0726    4.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8615    1.9209    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4131    1.4664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3197    2.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8265    4.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1307    5.4284    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3487    6.7491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3845    4.2407    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7918    2.9157    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.1529    0.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4131    0.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9561    1.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4416    4.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1007    1.5736    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9926    2.5169    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913    1.2906    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0516    3.5161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4933    0.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8053    0.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6222    0.6174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1883    0.4202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5584    6.1916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9430    5.8272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5080    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 25  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  6  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 26  1  6  0  0  0
  7 15  1  0  0  0  0
  7  8  1  0  0  0  0
  8 16  2  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  1  0  0  0
 12 13  1  0  0  0  0
 12 28  1  6  0  0  0
 13 19  1  0  0  0  0
 14 18  1  0  0  0  0
 16 20  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 29  1  1  0  0  0
 19 22  1  6  0  0  0
 19 21  1  0  0  0  0
 21 23  1  1  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,952)
1956

>  <Formula> (1,952)
C20H26N2O2

>  <MolWeight> (1,952)
326.43264

>  <Cat> (1,952)
S5371

>  <Name> (1,952)
Ajmaline

>  <Synonyms> (1,952)
Cardiorythmine, Tachmalin

>  <Target> (1,952)
Potassium Channel

>  <Form> (1,952)
free base

>  <CAS> (1,952)
4360-12-7

>  <URL> (1,952)
https://www.selleckchem.com/products/ajmaline.html

$$$$
S5372 Methyl Aminolevulinate Hydrochloride.cdx
csChFnd80/04182514562D

 11  9  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.1507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.5507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.6507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4565    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,953)
1957

>  <Formula> (1,953)
C6H12ClNO3

>  <MolWeight> (1,953)
181.61738

>  <Cat> (1,953)
S5372

>  <Name> (1,953)
Methyl Aminolevulinate Hydrochloride

>  <Synonyms> (1,953)
Aminolevulinic acid methyl ester Hydrochloride, Methyl 5-aminolevulinate Hydrochloride

>  <Target> (1,953)
Others

>  <Form> (1,953)
free base

>  <CAS> (1,953)
79416-27-6

>  <URL> (1,953)
https://www.selleckchem.com/products/methyl-aminolevulinate-hydrochloride.html

$$$$
S5385 Imidafenacin.cdx
csChFnd80/04182514562D

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    1.7591    6.9469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9902    3.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5833    8.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7618    9.2122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3222    4.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5604    5.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4298    8.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1889    5.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4201    2.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6525    3.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6035    5.7928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3693    3.4920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9833    8.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7916    2.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4833    1.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2812    4.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0336    1.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2214    1.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9131    0.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2846    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  8  1  1  0  0  0  0
  9  1  1  0  0  0  0
  2  6  1  0  0  0  0
  5  2  1  0  0  0  0
 10  2  1  0  0  0  0
 11  2  1  0  0  0  0
  4  3  2  0  0  0  0
 14  3  1  0  0  0  0
  4  7  1  0  0  0  0
 12  5  2  0  0  0  0
 13  5  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  2  0  0  0  0
 16 10  2  0  0  0  0
 18 10  1  0  0  0  0
 15 11  1  0  0  0  0
 17 11  2  0  0  0  0
 19 15  2  0  0  0  0
 21 16  1  0  0  0  0
 20 17  1  0  0  0  0
 22 18  2  0  0  0  0
 24 19  1  0  0  0  0
 24 20  2  0  0  0  0
 23 21  2  0  0  0  0
 23 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,954)
1958

>  <Formula> (1,954)
C20H21N3O

>  <MolWeight> (1,954)
319.40024

>  <Cat> (1,954)
S5385

>  <Name> (1,954)
Imidafenacin

>  <Synonyms> (1,954)
KRP-197, ONO-8025

>  <Target> (1,954)
AChR

>  <Form> (1,954)
free base

>  <CAS> (1,954)
170105-16-5

>  <URL> (1,954)
https://www.selleckchem.com/products/imidafenacin.html

$$$$
S5399 Chlorprothixene hydrochloride.cdx
csChFnd80/04182514562D

 22 23  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.8998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    6.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0910    0.5952    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
  7 20  1  0  0  0  0
 10 21  1  0  0  0  0
  3  7  2  0  0  0  0
M  END
>  <Mol_ID> (1,955)
1959

>  <Formula> (1,955)
C18H19Cl2NS

>  <MolWeight> (1,955)
352.32116

>  <Cat> (1,955)
S5399

>  <Name> (1,955)
Chlorprothixene hydrochloride

>  <Synonyms> (1,955)
Minithixen hydrochloride, Truxal hydrochloride, NSC 169899, NSC 56379, NSC 78193

>  <Target> (1,955)
Dopamine Receptor

>  <Form> (1,955)
free base

>  <CAS> (1,955)
6469-93-8

>  <URL> (1,955)
https://www.selleckchem.com/products/chlorprothixene-hydrochloride.html

$$$$
S5418 Parecoxib Sodium.cdx
csChFnd80/04182514562D

 27 29  0  0  0  0  0  0  0  0999 V2000
    6.3441    8.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0165    7.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9671    8.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2499   10.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5782   10.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6254    9.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6383    8.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2141    6.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    5.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  7  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
  9 26  1  0  0  0  0
 21 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,956)
1960

>  <Formula> (1,956)
C19H17N2NaO4S

>  <MolWeight> (1,956)
392.40405

>  <Cat> (1,956)
S5418

>  <Name> (1,956)
Parecoxib Sodium

>  <Synonyms> (1,956)
SC-69124 Sodium

>  <Target> (1,956)
COX

>  <Form> (1,956)
free base

>  <CAS> (1,956)
198470-85-8

>  <URL> (1,956)
https://www.selleckchem.com/products/parecoxib-sodium.html

$$$$
S5531 Doripenem.cdx
csChFnd80/04182514562D

 29 31  0  0  0  0  0  0  0  0999 V2000
    4.1569    2.7479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    4.2211    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4891    2.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6005    2.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6005    4.2211    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.2576    3.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 28  1  6  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  0  0  0  0
  5 29  1  1  0  0  0
  6 11  1  1  0  0  0
  6  7  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
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 10 15  1  0  0  0  0
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 18 20  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  2  0  0  0  0
M  END
>  <Mol_ID> (1,957)
1961

>  <Formula> (1,957)
C15H24N4O6S2

>  <MolWeight> (1,957)
420.50426

>  <Cat> (1,957)
S5531

>  <Name> (1,957)
Doripenem

>  <Synonyms> (1,957)
S 4661

>  <Target> (1,957)
Antibiotics

>  <Form> (1,957)
free base

>  <CAS> (1,957)
148016-81-3

>  <URL> (1,957)
https://www.selleckchem.com/products/doripenem.html

$$$$
S5581 Olmesartan.cdx
csChFnd80/04182514562D

 33 36  0  0  0  0  0  0  0  0999 V2000
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    4.8541    4.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2750    7.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1424    2.0527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4076    2.0527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4875    6.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5750    0.7212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9750    0.7212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  2  0  0  0  0
 26 29  1  0  0  0  0
 26 30  2  0  0  0  0
 27 31  2  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 32 33  2  0  0  0  0
M  END
>  <Mol_ID> (1,958)
1962

>  <Formula> (1,958)
C24H26N6O3

>  <MolWeight> (1,958)
446.50164

>  <Cat> (1,958)
S5581

>  <Name> (1,958)
Olmesartan

>  <Synonyms> (1,958)
RNH-6270

>  <Target> (1,958)
Angiotensin Receptor

>  <Form> (1,958)
free base

>  <CAS> (1,958)
144689-24-7

>  <URL> (1,958)
https://www.selleckchem.com/products/olmesartan.html

$$$$
S5592 Vitamin A.cdx
csChFnd80/04182514562D

 21 21  0  0  0  0  0  0  0  0999 V2000
   13.3683    2.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1535    2.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9431    2.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7171    2.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5168    2.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2858    2.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0880    2.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8557    2.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6586    2.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5787    2.2317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261    2.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261    0.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2353    2.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3525    3.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1500    3.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6625    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0880    4.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9431    4.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  1 10  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 12 19  1  0  0  0  0
  9 11  1  0  0  0  0
  7 20  1  0  0  0  0
  3 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,959)
1963

>  <Formula> (1,959)
C20H30O

>  <MolWeight> (1,959)
286.4516

>  <Cat> (1,959)
S5592

>  <Name> (1,959)
Vitamin A

>  <Synonyms> (1,959)
Retinol

>  <Target> (1,959)
Vitamin

>  <Form> (1,959)
free base

>  <CAS> (1,959)
68-26-8

>  <URL> (1,959)
https://www.selleckchem.com/products/vitamin-a.html

$$$$
S5238 Solifenacin.cdx
csChFnd80/04182514562D

 27 31  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2756    3.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2756    2.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632    1.8900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8508    2.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632    4.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8508    3.9900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7632    3.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5508    2.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  2 11  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
  1 14  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 20 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 13  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,960)
1964

>  <Formula> (1,960)
C23H26N2O2

>  <MolWeight> (1,960)
362.46474

>  <Cat> (1,960)
S5238

>  <Name> (1,960)
Solifenacin (YM905)

>  <Target> (1,960)
AChR

>  <Form> (1,960)
free base

>  <CAS> (1,960)
242478-37-1

>  <URL> (1,960)
https://www.selleckchem.com/products/solifenacin.html

$$$$
S5278 Tedizolid.cdx
csChFnd80/04182514562D

 27 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.5694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    0.8229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7431    0.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5660    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7431    2.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    2.2229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9660    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6660    0.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0660    0.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7660    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0660    2.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6660    2.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1660    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8660    0.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2660    0.3105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9660    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2660    2.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8660    2.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3660    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1889    0.3903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5203    0.8229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5203    2.2229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1889    2.6555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1757    3.9870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6530    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7660    3.9478    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  3  1  0  0  0  0
  5  8  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  2  0  0  0  0
 13  8  2  0  0  0  0
 11 14  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  2  0  0  0  0
 19 14  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 23 24  2  0  0  0  0
 24 20  1  0  0  0  0
 23 22  1  0  0  0  0
 19 18  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 13 12  1  0  0  0  0
 10 11  1  0  0  0  0
  9  8  1  0  0  0  0
  6 25  2  0  0  0  0
 22 26  1  0  0  0  0
 12 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,961)
1965

>  <Formula> (1,961)
C17H15FN6O3

>  <MolWeight> (1,961)
370.3378032

>  <Cat> (1,961)
S5278

>  <Name> (1,961)
Tedizolid (TR-700)

>  <Target> (1,961)
Antibiotics,Bacterial

>  <Form> (1,961)
Oxazolidinone

>  <CAS> (1,961)
856866-72-3

>  <URL> (1,961)
https://www.selleckchem.com/products/tedizolid.html

$$$$
S5386 7-Dehydrocholesterol.cdx
csChFnd80/04182514562D

 31 34  0  0  0  0  0  0  0  0999 V2000
    7.3074    2.8167    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0864    2.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3195    4.2189    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6250    2.3936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8836    2.8350    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0864    0.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6433    4.6360    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0864    4.9382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4288    3.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6567    2.1458    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8836    4.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8836    0.0183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1329    5.9900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6387    0.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4538    2.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5047    6.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2080    7.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4359    0.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2330    2.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4114    5.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2210    0.7132    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7775    5.4399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6720    4.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1824    3.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0499    4.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3195    1.4206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6439    3.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3101    5.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709    1.3944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0305    4.8248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 27  1  6  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 29  1  1  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 30  1  6  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 28  1  1  0  0  0
 12 14  2  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  6  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
  7 31  1  6  0  0  0
M  END
>  <Mol_ID> (1,962)
1966

>  <Formula> (1,962)
C27H44O

>  <MolWeight> (1,962)
384.63766

>  <Cat> (1,962)
S5386

>  <Name> (1,962)
7-Dehydrocholesterol

>  <Synonyms> (1,962)
7-DHC, Provitamin D3

>  <Target> (1,962)
Vitamin

>  <Form> (1,962)
free base

>  <CAS> (1,962)
434-16-2

>  <URL> (1,962)
https://www.selleckchem.com/products/7-dehydrocholesterol.html

$$$$
S5532 Erythromycin estolate.cdx
csChFnd80/04182514562D

 72 73  0  0  0  0  0  0  0  0999 V2000
    9.8170    6.4624    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8170    7.8591    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,963)
1967

>  <Formula> (1,963)
C52H97NO18S

>  <MolWeight> (1,963)
1056.38748

>  <Cat> (1,963)
S5532

>  <Name> (1,963)
Erythromycin estolate

>  <Synonyms> (1,963)
Lubomycine B

>  <Target> (1,963)
Bacterial

>  <Form> (1,963)
free base

>  <CAS> (1,963)
3521-62-8

>  <URL> (1,963)
https://www.selleckchem.com/products/erythromycin-estolate.html

$$$$
S5535 Moxifloxacin.cdx
csChFnd80/04182514562D

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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (1,964)
1968

>  <Formula> (1,964)
C21H24FN3O4

>  <MolWeight> (1,964)
401.4313632

>  <Cat> (1,964)
S5535

>  <Name> (1,964)
Moxifloxacin

>  <Synonyms> (1,964)
BAY12-8039

>  <Target> (1,964)
Antibiotics,Bacterial

>  <Form> (1,964)
free base

>  <CAS> (1,964)
151096-09-2

>  <URL> (1,964)
https://www.selleckchem.com/products/moxifloxacin.html

$$$$
S5568 Tocofersolan.cdx
csChFnd80/04182514562D

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 10 11  2  0  0  0  0
 15 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 14 15  2  0  0  0  0
 14 18  1  0  0  0  0
 41 15  1  0  0  0  0
 21 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
A   42
n
M  END
>  <Mol_ID> (1,965)
1969

>  <Formula> (1,965)
C35H58O6R

>  <MolWeight> (1,965)
574.83142

>  <Cat> (1,965)
S5568

>  <Name> (1,965)
Tocofersolan

>  <Synonyms> (1,965)
Tocophersolan

>  <Target> (1,965)
Vitamin

>  <Form> (1,965)
free base

>  <CAS> (1,965)
9002-96-4

>  <URL> (1,965)
https://www.selleckchem.com/products/tocofersolan.html

$$$$
S5616 4-Methylcatechol.cdx
csChFnd80/04182514562D

  9  9  0  0  0  0  0  0  0  0999 V2000
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,966)
1970

>  <Formula> (1,966)
C7H8O2

>  <MolWeight> (1,966)
124.13722

>  <Cat> (1,966)
S5616

>  <Name> (1,966)
4-Methylcatechol

>  <Synonyms> (1,966)
P-Methylcatechol, 3,4-Dihydroxytoluene, Homocatechol

>  <Target> (1,966)
Others

>  <Form> (1,966)
free base

>  <CAS> (1,966)
452-86-8

>  <URL> (1,966)
https://www.selleckchem.com/products/4-methylcatechol.html

$$$$
S5627 Amsacrine hydrochloride.cdx
csChFnd80/04182514562D

 29 31  0  0  0  0  0  0  0  0999 V2000
    8.4807    7.0099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2683    6.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0435    6.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8567    6.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479    4.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0826    4.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2851    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6443    7.0093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4318    6.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6982    6.3069    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9965    5.0915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3965    7.5164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9107    5.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6359    4.2015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0616    2.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    2.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2753    0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0632    0.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8504    0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6384    0.0015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2136    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008    0.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6359    2.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8709    1.8538    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  8  9  1  0  0  0  0
  4  8  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
  1 10  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 21 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 19 28  1  0  0  0  0
 15 28  1  0  0  0  0
 14 27  1  0  0  0  0
  5 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,967)
1971

>  <Formula> (1,967)
C21H20ClN3O3S

>  <MolWeight> (1,967)
429.9198

>  <Cat> (1,967)
S5627

>  <Name> (1,967)
Amsacrine hydrochloride

>  <Synonyms> (1,967)
m-AMSA, acridinyl anisidide

>  <Target> (1,967)
Topoisomerase

>  <Form> (1,967)
free base

>  <CAS> (1,967)
54301-15-4

>  <URL> (1,967)
https://www.selleckchem.com/products/amsacrine-hydrochloride.html

$$$$
S5701 Alvimopan dihydrate.cdx
csChFnd80/04182514562D

 33 33  0  0  0  0  0  0  0  0999 V2000
   13.7373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5249    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5870    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.5870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1478    3.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9174    4.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9040    5.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1390    6.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3879    5.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0119    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2266    1.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4394    2.0960    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.4409    3.4986    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.2294    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0144    3.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6518    1.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6533    4.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8706    3.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0854    4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0854    5.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8733    6.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6600    5.5965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2978    3.4963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4409    4.9035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7561   20.2533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   20.2533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  6  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
  8 10  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 19 23  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 24 29  2  0  0  0  0
 26 30  1  0  0  0  0
 20 24  1  0  0  0  0
 16 17  1  0  0  0  0
  7 16  1  0  0  0  0
  5  6  1  0  0  0  0
  2  5  1  0  0  0  0
 20 31  1  6  0  0  0
M  END
>  <Mol_ID> (1,968)
1972

>  <Formula> (1,968)
C25H36N2O6

>  <MolWeight> (1,968)
460.56314

>  <Cat> (1,968)
S5701

>  <Name> (1,968)
Alvimopan dihydrate (LY246736 dihydrate)

>  <Target> (1,968)
Opioid Receptor

>  <Form> (1,968)
free base

>  <CAS> (1,968)
170098-38-1

>  <URL> (1,968)
https://www.selleckchem.com/products/alvimopan-dihydrate.html

$$$$
S5054 Rifamycin sodium salt.cdx
csChFnd80/04182514562D

 51 53  0  0  0  0  0  0  0  0999 V2000
    5.2113    6.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9802    6.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4020    6.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5123    8.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9656    4.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690    6.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4667    6.9571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3874    4.6281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9015    8.2635    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5862    9.1685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7396    3.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1820    3.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5327    6.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7834    8.1478    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.2938    4.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6260    9.4697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1761    9.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5181    4.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7293    2.9714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2066    2.8637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0109    9.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2768    3.9853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2114    7.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6073    2.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6013    7.5286    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6314    1.7795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8071    6.1387    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6100    8.4909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0491    1.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6192    0.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5505    5.4554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0601    5.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0444    9.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1595    2.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0094    3.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7989    7.0455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8164    5.6374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4198    2.3387    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7210    2.0434    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1615    3.7240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9377    7.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4700    1.3907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5333    3.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2812    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 29 34  1  0  0  0  0
 30 35  1  0  0  0  0
 32 36  1  0  0  0  0
 32 37  1  6  0  0  0
 35 38  2  0  0  0  0
 36 39  1  0  0  0  0
 36 40  1  6  0  0  0
 37 41  1  0  0  0  0
 37 42  2  0  0  0  0
 38 43  1  0  0  0  0
 39 44  1  0  0  0  0
 39 45  1  1  0  0  0
 41 46  1  0  0  0  0
 43 47  1  0  0  0  0
 43 48  1  6  0  0  0
 44 49  1  6  0  0  0
 44 47  1  0  0  0  0
 47 50  1  1  0  0  0
M  END
>  <Mol_ID> (1,969)
1973

>  <Formula> (1,969)
C37H46NNaO12

>  <MolWeight> (1,969)
719.75041

>  <Cat> (1,969)
S5054

>  <Name> (1,969)
Rifamycin sodium salt

>  <Target> (1,969)
Antineoplastic and Immunosuppressive Antibiotics,Bacterial

>  <Form> (1,969)
Rifamycins

>  <CAS> (1,969)
14897-39-3

>  <URL> (1,969)
https://www.selleckchem.com/products/rifamycin-sodium-salt.html

$$$$
S5392 Mepivacaine.cdx
csChFnd80/04182514562D

 18 19  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2  7  1  0  0  0  0
  1 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 18  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,970)
1974

>  <Formula> (1,970)
C15H22N2O

>  <MolWeight> (1,970)
246.34798

>  <Cat> (1,970)
S5392

>  <Name> (1,970)
Mepivacaine

>  <Synonyms> (1,970)
Carbocaine

>  <Target> (1,970)
Others

>  <Form> (1,970)
free base

>  <CAS> (1,970)
96-88-8

>  <URL> (1,970)
https://www.selleckchem.com/products/mepivacaine.html

$$$$
S5491 Lomefloxacin.cdx
csChFnd80/04182514562D

 25 27  0  0  0  0  0  0  0  0999 V2000
    7.2452    2.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2452    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4536    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0417    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4536    4.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0417    4.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6620    2.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4536    0.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8333    2.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0417    0.6718    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6620    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4536    6.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8333    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6251    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8703    4.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6251    4.9251    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4166    2.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6251    0.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0787    4.2533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8703    6.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4166    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.6718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  2  0  0  0  0
  7 11  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 13  1  0  0  0  0
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,971)
1975

>  <Formula> (1,971)
C17H19F2N3O3

>  <MolWeight> (1,971)
351.3478664

>  <Cat> (1,971)
S5491

>  <Name> (1,971)
Lomefloxacin

>  <Synonyms> (1,971)
SC47111A

>  <Target> (1,971)
Antibiotics,Bacterial

>  <Form> (1,971)
free base

>  <CAS> (1,971)
98079-51-7

>  <URL> (1,971)
https://www.selleckchem.com/products/lomefloxacin.html

$$$$
S5507 Trimebutine maleate.cdx
csChFnd80/04182514562D

 36 36  0  0  0  0  0  0  0  0999 V2000
    9.6995    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.3995    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9995    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7995    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5995    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4995    6.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3995    7.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7995    7.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6620    4.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6533    2.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8788    4.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8613    2.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0868    4.2267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8875    6.3342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0781    2.8267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8526    0.7343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 22  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  2  0  0  0  0
 32 35  1  0  0  0  0
 32 36  2  0  0  0  0
M  END
>  <Mol_ID> (1,972)
1976

>  <Formula> (1,972)
C26H33NO9

>  <MolWeight> (1,972)
503.54152

>  <Cat> (1,972)
S5507

>  <Name> (1,972)
Trimebutine maleate

>  <Synonyms> (1,972)
3, 4, 5-Trimethoxybenzoic Acid 2-(Dimethylamino)-2-phenylbutyl Ester Maleate Salt;

>  <Target> (1,972)
Opioid Receptor

>  <Form> (1,972)
Maleate salt

>  <CAS> (1,972)
34140-59-5

>  <URL> (1,972)
https://www.selleckchem.com/products/trimebutine-maleate.html

$$$$
S5539 Olprinone.cdx
csChFnd80/04182514562D

 19 21  0  0  0  0  0  0  0  0999 V2000
    6.0801    2.8423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8676    2.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2926    2.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0801    4.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6480    2.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8676    0.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5032    2.8412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2889    4.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    2.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6404    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0636    0.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5032    4.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8285    2.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    0.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8214    4.6780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6453    3.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 14  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 19  3  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,973)
1977

>  <Formula> (1,973)
C14H10N4O

>  <MolWeight> (1,973)
250.2554

>  <Cat> (1,973)
S5539

>  <Name> (1,973)
Olprinone

>  <Target> (1,973)
PDE

>  <Form> (1,973)
free base

>  <CAS> (1,973)
106730-54-5

>  <URL> (1,973)
https://www.selleckchem.com/products/olprinone.html

$$$$
S5703 Carvedilol Phosphate.cdx
csChFnd80/04182514562D

 36 37  0  0  0  0  0  0  0  0999 V2000
   15.7617    3.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    5.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8021    6.2550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2326    7.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8403    7.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0174    8.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5868    9.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9792    9.9455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8021    8.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.0182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.0182    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6995    7.4182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.0182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.3182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.1182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3605    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1605    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7605    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  2  0  0  0  0
 32 33  1  0  0  0  0
A   36
?0.5H2O?
M  END
>  <Mol_ID> (1,974)
1978

>  <Formula> (1,974)
C24H29N2O8PR

>  <MolWeight> (1,974)
504.469421

>  <Cat> (1,974)
S5703

>  <Name> (1,974)
Carvedilol Phosphate

>  <Target> (1,974)
Adrenergic Receptor

>  <Form> (1,974)
Phosphate

>  <CAS> (1,974)
610309-89-2

>  <URL> (1,974)
https://www.selleckchem.com/products/carvedilol-phosphate.html

$$$$
S5397 Chlorhexidine.cdx
csChFnd80/04182514562D

 34 35  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8860    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,975)
1979

>  <Formula> (1,975)
C22H30Cl2N10

>  <MolWeight> (1,975)
505.4466

>  <Cat> (1,975)
S5397

>  <Name> (1,975)
Chlorhexidine

>  <Target> (1,975)
Anti-infection

>  <Form> (1,975)
free base

>  <CAS> (1,975)
55-56-1

>  <URL> (1,975)
https://www.selleckchem.com/products/chlorhexidine.html

$$$$
S5398 Nefazodone hydrochloride.cdx
csChFnd80/04182514562D

 34 36  0  0  0  0  0  0  0  0999 V2000
    7.2745    9.4940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4269    8.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5510   10.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0591   10.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7975    7.8171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3905    7.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4923    9.0326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8362   11.4396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6875    5.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8840    9.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6343   10.1784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118    8.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    9.4731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1034    8.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094   10.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309    8.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9312    7.0791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.3229    7.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3673    5.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0060    8.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1507    6.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1950    4.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5867    4.8209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4145    3.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8506    2.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8062    3.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6783    1.2814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6340    2.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0700    1.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1144    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.0684    3.8591    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 30 33  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,976)
1980

>  <Formula> (1,976)
C25H33Cl2N5O2

>  <MolWeight> (1,976)
506.46782

>  <Cat> (1,976)
S5398

>  <Name> (1,976)
Nefazodone hydrochloride

>  <Synonyms> (1,976)
BMY-13754-1

>  <Target> (1,976)
5-HT Receptor

>  <Form> (1,976)
free base

>  <CAS> (1,976)
82752-99-6

>  <URL> (1,976)
https://www.selleckchem.com/products/nefazodone-hydrochloride.html

$$$$
S5477 Gefarnate.cdx
csChFnd80/04182514562D

 29 28  0  0  0  0  0  0  0  0999 V2000
   15.7652    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5475    2.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9722    2.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7652    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3404    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1792    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1334    2.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3965    2.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9157    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6142    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7087    2.1069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9157    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8213    2.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6142    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5017    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0386    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2843    2.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2456    2.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.4633    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8596    2.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.6809    2.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,977)
1981

>  <Formula> (1,977)
C27H44O2

>  <MolWeight> (1,977)
400.63706

>  <Cat> (1,977)
S5477

>  <Name> (1,977)
Gefarnate

>  <Synonyms> (1,977)
Geranyl farnesylacetate

>  <Target> (1,977)
Others

>  <Form> (1,977)
free base

>  <CAS> (1,977)
51-77-4

>  <URL> (1,977)
https://www.selleckchem.com/products/gefarnate.html

$$$$
S5416 Metyrapone.cdx
csChFnd80/04182514562D

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.7468    1.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3468    1.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4468    2.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4468    0.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6468    2.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6468    0.3803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8468    2.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2494    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,978)
1982

>  <Formula> (1,978)
C14H14N2O

>  <MolWeight> (1,978)
226.27376

>  <Cat> (1,978)
S5416

>  <Name> (1,978)
Metyrapone

>  <Synonyms> (1,978)
NSC-25265, SU-4885

>  <Target> (1,978)
P450 (e.g. CYP17)

>  <Form> (1,978)
free base

>  <CAS> (1,978)
54-36-4

>  <URL> (1,978)
https://www.selleckchem.com/products/metyrapone.html

$$$$
S5487 Cefoperazone sodium.cdx
csChFnd80/04182514562D

 46 49  0  0  0  0  0  0  0  0999 V2000
   18.1147    9.4375    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   13.8343    7.2988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1873    7.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1772    6.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8246    5.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4690    4.9548    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.4792    5.9447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1249    6.2999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4800    7.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5469    9.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5570   10.0106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8992    9.3831    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.7800    8.8664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5322    7.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5221    6.0562    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.9578    5.5318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1358    6.2880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7806    7.6422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3761    7.7255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8744    6.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8845    4.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9125    5.5999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7001    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7001    7.6999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4876    5.5999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4876    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7001    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7001    2.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4959    1.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2932    2.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2932    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4959    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2752    6.2999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0628    5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0628    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8503    6.2999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8503    7.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6434    8.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4394    7.7015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4394    6.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6470    5.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6434    9.8063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0684    8.4031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2173    8.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7792    4.7322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  2  9  1  0  0  0  0
  2  7  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  3 10  1  0  0  0  0
  9 13  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 15 20  1  0  0  0  0
 14 15  1  0  0  0  0
  4 14  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 26 31  2  0  0  0  0
 29 32  1  0  0  0  0
 25 26  1  1  0  0  0
 34 35  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 36 41  1  0  0  0  0
 38 42  2  0  0  0  0
 37 43  2  0  0  0  0
 44 45  1  0  0  0  0
 39 44  1  0  0  0  0
 34 36  1  0  0  0  0
 33 34  1  0  0  0  0
 25 33  1  0  0  0  0
 22 23  1  0  0  0  0
  8 22  1  6  0  0  0
  7 46  1  1  0  0  0
M  END
>  <Mol_ID> (1,979)
1983

>  <Formula> (1,979)
C25H26N9NaO8S2

>  <MolWeight> (1,979)
667.64921

>  <Cat> (1,979)
S5487

>  <Name> (1,979)
Cefoperazone sodium

>  <Synonyms> (1,979)
CP 52640-2

>  <Target> (1,979)
Antibiotics,Bacterial

>  <Form> (1,979)
free base

>  <CAS> (1,979)
62893-20-3

>  <URL> (1,979)
https://www.selleckchem.com/products/cefoperazone-sodium.html

$$$$
S5488 Fluorescein.cdx
csChFnd80/04182514562D

 25 29  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9824    3.6229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    4.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    4.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7171    3.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2130    5.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8436    5.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4109    4.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3477    3.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3726    6.0870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6  8  1  0  0  0  0
  7 12  2  0  0  0  0
  9 13  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
  1 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  1  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 19  1  0  0  0  0
 17 24  2  0  0  0  0
 14 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,980)
1984

>  <Formula> (1,980)
C20H12O5

>  <MolWeight> (1,980)
332.30628

>  <Cat> (1,980)
S5488

>  <Name> (1,980)
Fluorescein

>  <Synonyms> (1,980)
Solvent Yellow 94, Resorcinolphthalein, Yellow fluorescein

>  <Target> (1,980)
Dyes

>  <Form> (1,980)
free base

>  <CAS> (1,980)
2321-07-5

>  <URL> (1,980)
https://www.selleckchem.com/products/fluorescein.html

$$$$
S3623 Ceftibuten (dihydrate).cdx
csChFnd80/04182514562D

 29 29  0  0  0  0  0  0  0  0999 V2000
    5.9041    3.0672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5498    3.4231    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2536    4.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2664    1.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8983    4.7696    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5677    2.4298    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4660    5.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2870    0.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6187    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1983    5.9820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9301    1.0775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6088    2.3421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9810    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8992    7.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    8.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    7.1960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8998    9.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    8.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3013    9.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3342   10.8912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    7.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5849   11.1354    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3723   11.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    7.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2177   13.2240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    5.9830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7697   12.6991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3697   12.6991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  2  0  0  0  0
  3  5  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  6  0  0  0
  6 11  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
M  END
>  <Mol_ID> (1,981)
1985

>  <Formula> (1,981)
C15H18N4O8S2

>  <MolWeight> (1,981)
446.45542

>  <Cat> (1,981)
S3623

>  <Name> (1,981)
Ceftibuten dihydrate

>  <Synonyms> (1,981)
Sch-39720 dihydrate

>  <Target> (1,981)
Bacterial

>  <Form> (1,981)
Dihydrate salt

>  <CAS> (1,981)
118081-34-8

>  <URL> (1,981)
https://www.selleckchem.com/products/ceftibuten-dihydrate.html

$$$$
S5387 D-Tagatose.cdx
csChFnd80/04182514562D

 12 11  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,982)
1986

>  <Formula> (1,982)
C6H12O6

>  <MolWeight> (1,982)
180.15588

>  <Cat> (1,982)
S5387

>  <Name> (1,982)
D-Tagatose

>  <Target> (1,982)
Others

>  <Form> (1,982)
free base

>  <CAS> (1,982)
87-81-0

>  <URL> (1,982)
https://www.selleckchem.com/products/d-tagatose.html

$$$$
S5546 Sulfacetamide.cdx
csChFnd80/04182514562D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.3979    4.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3979    5.6038    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5852    3.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1787    3.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3979    7.0038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    5.6038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    2.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1830    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5940    7.6944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3847    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7801    7.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5940    9.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3847    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,983)
1987

>  <Formula> (1,983)
C8H10N2O3S

>  <MolWeight> (1,983)
214.2416

>  <Cat> (1,983)
S5546

>  <Name> (1,983)
Sulfacetamide

>  <Synonyms> (1,983)
Acetosulfamine

>  <Target> (1,983)
Bacterial

>  <Form> (1,983)
free base

>  <CAS> (1,983)
144-80-9

>  <URL> (1,983)
https://www.selleckchem.com/products/sulfacetamide.html

$$$$
S5478 Dantrolene sodium.cdx
csChFnd80/04182514562D

 24 25  0  0  0  0  0  0  0  0999 V2000
    6.0763    4.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8664    3.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3513    3.6281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2239    5.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540    4.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8664    2.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2876    4.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5892    5.8774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4401    3.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6463    1.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6743    4.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4401    2.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5535    5.6036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2205    1.3848    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.9391    5.3792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2205    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0894    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.9365    6.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6411    4.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1965    5.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9726    4.3498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9178    2.9106    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.4429    6.3608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7285    2.8608    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  8  2  0  0  0  0
  9 12  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,984)
1988

>  <Formula> (1,984)
C14H9N4NaO5

>  <MolWeight> (1,984)
336.23483

>  <Cat> (1,984)
S5478

>  <Name> (1,984)
Dantrolene sodium

>  <Synonyms> (1,984)
F 440

>  <Target> (1,984)
ADC Cytotoxin,Calcium Channel

>  <Form> (1,984)
free base

>  <CAS> (1,984)
14663-23-1

>  <URL> (1,984)
https://www.selleckchem.com/products/s5478-dantrolene-sodium.html

$$$$
S5503 O-Acetyl-L-carnitine hydrochloride.cdx
csChFnd80/04182514562D

 15 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3125    3.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1123    3.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1884    4.7956    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  6  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
M  END
>  <Mol_ID> (1,985)
1989

>  <Formula> (1,985)
C9H18ClNO4

>  <MolWeight> (1,985)
239.69652

>  <Cat> (1,985)
S5503

>  <Name> (1,985)
O-Acetyl-L-carnitine hydrochloride

>  <Synonyms> (1,985)
Acetyl-L-carnitine, O-acetyl-L-carnitine, O-Acetylcarnitine

>  <Target> (1,985)
Others

>  <Form> (1,985)
Salt

>  <CAS> (1,985)
5080-50-2

>  <URL> (1,985)
https://www.selleckchem.com/products/o-acetyl-l-carnitine-hydrochloride.html

$$$$
S5504 Ropivacaine.cdx
csChFnd80/04182514562D

 20 21  0  0  0  0  0  0  0  0999 V2000
    6.0496    2.1002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2621    2.8002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8414    2.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4746    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2621    4.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    2.1002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8414    4.1929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2621    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4746    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4703    4.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4703    6.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    4.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 10  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 20  1  0  0  0  0
 16 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,986)
1990

>  <Formula> (1,986)
C17H26N2O

>  <MolWeight> (1,986)
274.40114

>  <Cat> (1,986)
S5504

>  <Name> (1,986)
Ropivacaine

>  <Target> (1,986)
Others

>  <Form> (1,986)
Amide local anesthetics

>  <CAS> (1,986)
84057-95-4

>  <URL> (1,986)
https://www.selleckchem.com/products/ropivacaine.html

$$$$
S5619 Betahistine.cdx
csChFnd80/04182514562D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
  8  9  1  0  0  0  0
  1  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,987)
1991

>  <Formula> (1,987)
C8H12N2

>  <MolWeight> (1,987)
136.19428

>  <Cat> (1,987)
S5619

>  <Name> (1,987)
Betahistine

>  <Target> (1,987)
Histamine Receptor

>  <Form> (1,987)
free base

>  <CAS> (1,987)
5638-76-6

>  <URL> (1,987)
https://www.selleckchem.com/products/betahistine.html

$$$$
S5637 Cefotiam Hexetil Hydrochloride.cdx
csChFnd80/04182514562D

 49 51  0  0  0  0  0  0  0  0999 V2000
    8.9108    7.0175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9108    8.4398    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1536    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4696    7.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4875    8.4421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1527    9.1568    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.3839    7.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1536    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4797    6.0299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4976    9.4321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4038    8.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5963    6.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3661    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9412    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1459    9.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8055    7.0059    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.3661    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.1560   10.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7836    7.7260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0195    6.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5785    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1536    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8037    9.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2943    6.8706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1657    4.8990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5785    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2950    8.3852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7036   10.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2408    5.8322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5798    8.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5370    4.6132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7910    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3661    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8815    8.4585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5175    9.8247    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.9094    8.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0034    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.3708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1949   10.0499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1997    0.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0034    2.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2049   11.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5246   10.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3925    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2108    2.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3925    2.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9705   10.5477    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5705   10.5477    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.5485    9.7921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
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  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
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 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  2  0  0  0  0
 21 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  2  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  0  0  0  0
 25 31  1  0  0  0  0
 26 32  1  0  0  0  0
 26 33  2  0  0  0  0
 27 34  2  0  0  0  0
 28 35  1  0  0  0  0
 29 31  2  0  0  0  0
 30 36  1  0  0  0  0
 32 37  1  0  0  0  0
 34 38  1  0  0  0  0
 34 35  1  0  0  0  0
 36 39  1  0  0  0  0
 37 40  1  0  0  0  0
 37 41  1  0  0  0  0
 39 42  1  0  0  0  0
 39 43  1  0  0  0  0
 40 44  1  0  0  0  0
 41 45  1  0  0  0  0
 44 46  1  0  0  0  0
 45 46  1  0  0  0  0
  2 49  1  6  0  0  0
M  END
>  <Mol_ID> (1,988)
1992

>  <Formula> (1,988)
C27H39Cl2N9O7S3

>  <MolWeight> (1,988)
768.75566

>  <Cat> (1,988)
S5637

>  <Name> (1,988)
Cefotiam Hexetil Hydrochloride

>  <Target> (1,988)
Antibiotics,Bacterial

>  <Form> (1,988)
free base

>  <CAS> (1,988)
95789-30-3

>  <URL> (1,988)
https://www.selleckchem.com/products/cefotiam-hexetil-hydrochloride.html

$$$$
S5638 Cefozopran hydrochloride.cdx
csChFnd80/04182514562D

 37 40  0  0  0  0  0  0  0  0999 V2000
    4.1127    2.7993    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.7558    2.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0507    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6743    1.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6991    3.7568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0737    3.7402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0109    4.7524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2697    4.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4468   10.1804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3365    8.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8842    7.5324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1124    6.6520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3176    7.5496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8422    8.9790    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.1220    5.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4296    4.4038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4297    2.9132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7344    2.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8280    4.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8338    2.8874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5138    5.1399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3240    4.2087    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9240    4.2051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7256    4.9016    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5143    4.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5180    2.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7389    0.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9459    0.0102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5300    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.9276    2.8129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3276    2.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3140    2.0189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2992    2.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    5.6053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2882    7.6395    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  2  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  1  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 16 13  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 16  1  0  0  0  0
 20 21  2  0  0  0  0
 22 20  1  0  0  0  0
 23 22  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 32 28  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 23  1  0  0  0  0
 32 24  1  0  0  0  0
 27 35  1  0  0  0  0
 35  1  1  0  0  0  0
 24 36  1  1  0  0  0
M  END
>  <Mol_ID> (1,989)
1993

>  <Formula> (1,989)
C19H18ClN9O5S2

>  <MolWeight> (1,989)
551.98652

>  <Cat> (1,989)
S5638

>  <Name> (1,989)
Cefozopran hydrochloride

>  <Target> (1,989)
Bacterial

>  <Form> (1,989)
free base

>  <CAS> (1,989)
113981-44-5

>  <URL> (1,989)
https://www.selleckchem.com/products/cefozopran-hydrochloride.html

$$$$
S5653 Indigo carmine.cdx
csChFnd80/04182514562D

 30 31  0  0  0  0  0  0  0  0999 V2000
   10.6884    2.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2888    2.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5081    1.5151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5213    3.7723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4719    3.7633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4392    1.5064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8466    1.9466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0734    0.1847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8466    3.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1514    3.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9102    5.0926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1514    1.9511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0657    1.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0590    4.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9225    4.0657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9068    1.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2785    1.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2943    3.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7045    3.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7045    2.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5084    1.2328    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4923    4.1449    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.1963    2.4243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7966    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7207    0.5329    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8022    2.9496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2019    5.3739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2798    4.8449    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9538    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   18.8125    0.5788    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7  9  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 12  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 17 18  1  0  0  0  0
 19 22  1  0  0  0  0
 19 20  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 26  2  0  0  0  0
 22 27  2  0  0  0  0
 22 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,990)
1994

>  <Formula> (1,990)
C16H8N2Na2O8S2

>  <MolWeight> (1,990)
466.35286

>  <Cat> (1,990)
S5653

>  <Name> (1,990)
Indigo carmine

>  <Synonyms> (1,990)
Indigotine, 5,5¡ä-indigodisulfonic acid sodium salt, Brilliant Indigo

>  <Target> (1,990)
Others

>  <Form> (1,990)
free base

>  <CAS> (1,990)
860-22-0

>  <URL> (1,990)
https://www.selleckchem.com/products/indigo-carmine.html

$$$$
S5710 Ambroxol.cdx
csChFnd80/04182514562D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6386    3.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6413    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4302    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8551    1.4046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    3.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0635    3.5069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2164    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1954    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2092    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4884    3.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2719    5.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4830    6.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6968    5.6138    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9079    6.3161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  2  0  0  0  0
 12  8  1  6  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
M  END
>  <Mol_ID> (1,991)
1995

>  <Formula> (1,991)
C13H18Br2N2O

>  <MolWeight> (1,991)
378.10282

>  <Cat> (1,991)
S5710

>  <Name> (1,991)
Ambroxol

>  <Target> (1,991)
Sodium Channel

>  <Form> (1,991)
Expectorant

>  <CAS> (1,991)
18683-91-5

>  <URL> (1,991)
https://www.selleckchem.com/products/ambroxol.html

$$$$
S5625 Ammonium lactate.cdx
csChFnd80/04182514562D

  7  5  0  0  0  0  0  0  0  0999 V2000
    5.0035    1.3188    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,992)
1996

>  <Formula> (1,992)
C3H9NO3

>  <MolWeight> (1,992)
107.10846

>  <Cat> (1,992)
S5625

>  <Name> (1,992)
Ammonium lactate

>  <Synonyms> (1,992)
Lac-hydrin

>  <Target> (1,992)
Bacterial

>  <Form> (1,992)
free base

>  <CAS> (1,992)
515-98-0

>  <URL> (1,992)
https://www.selleckchem.com/products/ammonium-iactate.html

$$$$
S5649 Hydroxyzine pamoate.cdx
csChFnd80/04182514562D

 55 60  0  0  0  0  0  0  0  0999 V2000
    3.3089    6.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3310    7.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5038    4.9574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6672    6.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7019    8.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0045    7.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4135    3.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0426    8.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6568    5.9798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0454    9.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7133    9.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5088    2.4036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7993    3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3965    8.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3545    9.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8698    1.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1308    2.7669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2023    1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7889    4.0778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4365    7.7385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6874   10.0439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2022    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8754    0.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1480    1.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5748    1.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5202    0.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8727    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5645    2.3357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9085    3.2849    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.9085    4.6845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1205    2.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6964    2.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6973    5.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1185    5.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3515    3.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1205    1.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4948    3.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6964    1.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6973    6.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1185    6.8131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5601    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3494    0.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2737    2.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4756    0.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8688    7.4459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5601    1.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2737    1.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8688    8.8713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7681    0.4837    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.0361    9.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2255    8.8585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4486    9.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6551    8.8681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8699    9.5694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
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  6 12  2  0  0  0  0
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  7 14  1  0  0  0  0
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 11 16  2  0  0  0  0
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 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  2  0  0  0  0
 17 23  2  0  0  0  0
 17 24  1  0  0  0  0
 18 25  2  0  0  0  0
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 19 23  1  0  0  0  0
 24 27  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 31 34  1  0  0  0  0
 31 35  1  0  0  0  0
 32 36  2  0  0  0  0
 32 37  1  0  0  0  0
 33 38  1  0  0  0  0
 33 39  2  0  0  0  0
 34 40  1  0  0  0  0
 35 41  1  0  0  0  0
 36 42  1  0  0  0  0
 37 43  2  0  0  0  0
 38 44  2  0  0  0  0
 39 45  1  0  0  0  0
 40 46  1  0  0  0  0
 41 46  1  0  0  0  0
 42 47  2  0  0  0  0
 43 47  1  0  0  0  0
 44 48  1  0  0  0  0
 45 48  2  0  0  0  0
 46 49  1  0  0  0  0
 47 50  1  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  END
>  <Mol_ID> (1,993)
1997

>  <Formula> (1,993)
C44H43ClN2O8

>  <MolWeight> (1,993)
763.27382

>  <Cat> (1,993)
S5649

>  <Name> (1,993)
Hydroxyzine pamoate

>  <Target> (1,993)
Histamine Receptor

>  <Form> (1,993)
free base

>  <CAS> (1,993)
10246-75-0

>  <URL> (1,993)
https://www.selleckchem.com/products/hydroxyzine-pamoate.html

$$$$
S5662 Ranitidine.cdx
csChFnd80/04182514562D

 21 21  0  0  0  0  0  0  0  0999 V2000
    2.9605    4.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1011    4.9943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3992    2.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6278    4.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2590    4.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7969    2.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3327    5.9436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5915    4.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3227    6.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5814    3.5975    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9337    3.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9237    2.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2760    3.3322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2659    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6182    2.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9036    0.9899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6082    1.7146    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.8935    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2458    0.3623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9605    2.0770    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  6  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,994)
1998

>  <Formula> (1,994)
C13H22N4O3S

>  <MolWeight> (1,994)
314.40378

>  <Cat> (1,994)
S5662

>  <Name> (1,994)
Ranitidine

>  <Synonyms> (1,994)
AH-19065

>  <Target> (1,994)
Histamine Receptor

>  <Form> (1,994)
free base

>  <CAS> (1,994)
66357-35-5

>  <URL> (1,994)
https://www.selleckchem.com/products/ranitidine.html

$$$$
S5664 Orphenadrine Hydrochloride.cdx
csChFnd80/04182514562D

 21 21  0  0  0  0  0  0  0  0999 V2000
    3.6255    2.8446    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4131    2.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8255    2.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6255    4.2588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4647    0.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1989    2.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0476    2.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8408    0.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8316    4.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2483    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6772    0.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2616    2.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0406    0.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0472    4.2534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0212    0.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2594    0.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2581    4.9524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2581    6.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4713    4.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7543    2.2188    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,995)
1999

>  <Formula> (1,995)
C18H24ClNO

>  <MolWeight> (1,995)
305.84226

>  <Cat> (1,995)
S5664

>  <Name> (1,995)
Orphenadrine Hydrochloride

>  <Target> (1,995)
NMDAR

>  <Form> (1,995)
free base

>  <CAS> (1,995)
341-69-5

>  <URL> (1,995)
https://www.selleckchem.com/products/orphenadrine-hydrochloride.html

$$$$
S4281 Tasimelteon.cdx
csChFnd80/04182514562D

 18 20  0  0  0  0  0  0  0  0999 V2000
    6.7552    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5437    0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5455    2.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7597    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9685    0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9703    2.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3022    2.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1237    1.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2994    0.2641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7597    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0626    5.4141    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4621    5.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8501    6.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    5.4137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    5.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.5133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  5  1  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  6  2  0  0  0  0
 10  4  1  1  0  0  0
  9  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 11 10  1  0  0  0  0
 10 12  1  0  0  0  0
 12 11  1  0  0  0  0
 11 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,996)
2000

>  <Formula> (1,996)
C15H19NO2

>  <MolWeight> (1,996)
245.31686

>  <Cat> (1,996)
S4281

>  <Name> (1,996)
Tasimelteon

>  <Synonyms> (1,996)
BMS 214778, VEC 162

>  <Target> (1,996)
MT Receptor

>  <Form> (1,996)
free base

>  <CAS> (1,996)
609799-22-6

>  <URL> (1,996)
https://www.selleckchem.com/products/tasimelteon.html

$$$$
S5010 Indometacin Sodium.cdx
csChFnd80/04182514562D

 29 28  0  0  0  0  0  0  0  0999 V2000
    8.3023    6.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2972    5.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6408    6.9402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0862    7.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6343    4.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0757    4.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4607    5.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0943    8.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8678    6.5215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0626    3.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8590    5.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8545    5.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1087    9.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1282    2.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6519    4.4246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5412   10.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7627    8.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5565    0.9899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5665    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    7.7654    2.6085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4434    5.1223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5863   11.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7964   10.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2304   11.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2448   12.3505    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.4528    8.5984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   24.3115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   24.3115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611   14.5892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5  7  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  8 26  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,997)
2001

>  <Formula> (1,997)
C19H21ClNNaO7

>  <MolWeight> (1,997)
433.81531

>  <Cat> (1,997)
S5010

>  <Name> (1,997)
Indometacin Sodium

>  <Synonyms> (1,997)
Indomethacin Sodium

>  <Target> (1,997)
COX

>  <Form> (1,997)
sodium salt trihydrate

>  <CAS> (1,997)
74252-25-8

>  <URL> (1,997)
https://www.selleckchem.com/products/indometacin-sodium.html

$$$$
S5067 Losartan.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (1,998)
2002

>  <Formula> (1,998)
C22H23ClN6O

>  <MolWeight> (1,998)
422.91062

>  <Cat> (1,998)
S5067

>  <Name> (1,998)
Losartan

>  <Synonyms> (1,998)
DuP-753

>  <Target> (1,998)
Angiotensin Receptor

>  <Form> (1,998)
free base

>  <CAS> (1,998)
114798-26-4

>  <URL> (1,998)
https://www.selleckchem.com/products/losartan.html

$$$$
S5217 Arformoterol Tartrate.cdx
csChFnd80/04182514562D

 36 36  0  0  0  0  0  0  0  0999 V2000
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 22  7  1  0  0  0  0
  7 11  1  0  0  0  0
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 24 23  1  0  0  0  0
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M  END
>  <Mol_ID> (1,999)
2003

>  <Formula> (1,999)
C23H30N2O10

>  <MolWeight> (1,999)
494.4917

>  <Cat> (1,999)
S5217

>  <Name> (1,999)
Arformoterol Tartrate

>  <Synonyms> (1,999)
(R, R)-Formoterol

>  <Target> (1,999)
Adrenergic Receptor

>  <Form> (1,999)
Tartrate

>  <CAS> (1,999)
200815-49-2

>  <URL> (1,999)
https://www.selleckchem.com/products/arformoterol-tartrate.html

$$$$
S5241 Lapatinib ditosylate monohydrate.cdx
csChFnd80/04182514562D

 63 66  0  0  0  0  0  0  0  0999 V2000
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   18.4104    3.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.8271    4.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6189    5.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 55 51  1  0  0  0  0
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 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 60 62  2  0  0  0  0
 60 63  1  0  0  0  0
M  END
>  <Mol_ID> (2,000)
2004

>  <Formula> (2,000)
C43H44ClFN4O11S3

>  <MolWeight> (2,000)
943.4760632

>  <Cat> (2,000)
S5241

>  <Name> (2,000)
Lapatinib ditosylate monohydrate

>  <Synonyms> (2,000)
Lapatinib ditoluenesulfonate monohydrate, Lapatinib tosilate, Lapatinib tosilate hydrate

>  <Target> (2,000)
HER2

>  <Form> (2,000)
ditosylate monohydrate

>  <CAS> (2,000)
388082-78-8

>  <URL> (2,000)
https://www.selleckchem.com/products/lapatinib-ditosylate-monohydrate.html

$$$$
S5254 Dasatinib hydrochloride.cdx
csChFnd80/04182514562D

 34 36  0  0  0  0  0  0  0  0999 V2000
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    8.4870    5.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    3.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.5872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.9477    4.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.1629    5.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3687    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
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  5  6  1  0  0  0  0
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 17 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 23  1  0  0  0  0
 14 17  1  0  0  0  0
  9 12  1  0  0  0  0
  2  9  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
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 26 31  2  0  0  0  0
 31 32  1  0  0  0  0
 27 33  1  0  0  0  0
  8 26  1  0  0  0  0
M  END
>  <Mol_ID> (2,001)
2005

>  <Formula> (2,001)
C22H27Cl2N7O2S

>  <MolWeight> (2,001)
524.46648

>  <Cat> (2,001)
S5254

>  <Name> (2,001)
Dasatinib hydrochloride

>  <Synonyms> (2,001)
BMS-354825 HCl

>  <Target> (2,001)
Bcr-Abl,kit,Src

>  <Form> (2,001)
hydrochloride

>  <CAS> (2,001)
854001-07-3

>  <URL> (2,001)
https://www.selleckchem.com/products/dasatinib-hydrochloride.html

$$$$
S5728 Delapril Hydrochloride.cdx
csChFnd80/04182514562D

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    6.7004    6.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4555    2.1042    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7  8  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  1  0  0  0
  9 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  2  0  0  0  0
 13 19  2  0  0  0  0
 14 20  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  1  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
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 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  2  0  0  0  0
 27 30  1  0  0  0  0
 28 31  2  0  0  0  0
 29 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 33  2  0  0  0  0
M  END
>  <Mol_ID> (2,002)
2006

>  <Formula> (2,002)
C26H33ClN2O5

>  <MolWeight> (2,002)
489.00362

>  <Cat> (2,002)
S5728

>  <Name> (2,002)
Delapril Hydrochloride

>  <Synonyms> (2,002)
Alindapril Hydrochloride

>  <Target> (2,002)
ACE,RAAS

>  <Form> (2,002)
hydrochloride

>  <CAS> (2,002)
83435-67-0

>  <URL> (2,002)
https://www.selleckchem.com/products/delapril-hydrochloride.html

$$$$
S5652 Elbasvir.cdx
csChFnd80/04182514562D

 67 75  0  0  0  0  0  0  0  0999 V2000
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 65 66  1  0  0  0  0
 51 67  1  1  0  0  0
M  END
>  <Mol_ID> (2,003)
2007

>  <Formula> (2,003)
C49H55N9O7

>  <MolWeight> (2,003)
882.0171

>  <Cat> (2,003)
S5652

>  <Name> (2,003)
Elbasvir

>  <Synonyms> (2,003)
MK8742

>  <Target> (2,003)
HCV Protease

>  <Form> (2,003)
free base

>  <CAS> (2,003)
1370468-36-2

>  <URL> (2,003)
http://selleckchem.com/products/elbasvir.html

$$$$
S5654 Indacaterol.cdx
csChFnd80/04182514562D

 29 32  0  0  0  0  0  0  0  0999 V2000
   12.4779    9.0083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6904    8.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6904    6.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4779    6.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2655    6.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0531    6.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8406    6.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8406    8.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0531    9.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2655    8.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9028    9.0083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0531   10.4083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0531    4.8083    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8406    4.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2655    4.1083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6282    4.8083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2694    2.7159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4157    4.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1368    4.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  1  0  0  0  0
 17 25  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  2  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 28  1  0  0  0  0
 23 24  2  0  0  0  0
 23 26  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (2,004)
2008

>  <Formula> (2,004)
C24H28N2O3

>  <MolWeight> (2,004)
392.49072

>  <Cat> (2,004)
S5654

>  <Name> (2,004)
Indacaterol

>  <Synonyms> (2,004)
N/A

>  <Target> (2,004)
Adrenergic Receptor

>  <Form> (2,004)
free base

>  <CAS> (2,004)
312753-06-3

>  <URL> (2,004)
http://selleckchem.com/products/indacaterol.html

$$$$
S5655 Venlafaxine.cdx
csChFnd80/04182514562D

 20 21  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7534    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1745    1.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3747    1.0275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1322    3.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5532    1.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0321    2.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,005)
2009

>  <Formula> (2,005)
C17H27NO2

>  <MolWeight> (2,005)
277.40178

>  <Cat> (2,005)
S5655

>  <Name> (2,005)
Venlafaxine

>  <Synonyms> (2,005)
Wy 45030

>  <Target> (2,005)
Serotonin Transporter

>  <Form> (2,005)
Phenethylamine 

>  <CAS> (2,005)
93413-69-5

>  <URL> (2,005)
http://selleckchem.com/products/venlafaxine.html

$$$$
S5657 Ertapenem sodium.cdx
csChFnd80/04182514562D

 36 38  0  0  0  0  0  0  0  0999 V2000
    3.4800    2.8132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8352    2.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0987    2.8189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6483    3.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4859    4.2317    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1046    4.2419    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8366    4.6415    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2794    1.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6644    6.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0483    3.5400    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1805    6.9837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4104    6.3696    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8130    6.1915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6224    5.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1046    1.8331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4976    6.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1319    4.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7477    4.7577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7046    4.2388    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6513    0.7695    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.0805    6.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1997    6.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7834    8.3870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3518    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5035    4.3431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1474    6.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8899    6.3325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2800    5.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6609    7.9717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5216    8.8178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2047    8.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0092    3.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015    5.6374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2834    5.6170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    0.7611    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  5  1  1  0  0  0  0
  4  2  2  0  0  0  0
  8  2  1  0  0  0  0
 15  3  2  0  0  0  0
  3  6  1  0  0  0  0
 10  4  1  0  0  0  0
  7  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  5 35  1  6  0  0  0
 19  6  1  0  0  0  0
  6 34  1  1  0  0  0
  7 28  1  1  0  0  0
 20  8  1  0  0  0  0
 24  8  2  0  0  0  0
 12  9  1  6  0  0  0
 13  9  1  0  0  0  0
 23  9  2  0  0  0  0
 18 10  1  6  0  0  0
 11 26  1  0  0  0  0
 11 12  1  0  0  0  0
 12 17  1  0  0  0  0
 21 13  1  0  0  0  0
 14 16  1  0  0  0  0
 25 14  2  0  0  0  0
 27 14  1  0  0  0  0
 16 22  1  0  0  0  0
 30 16  2  0  0  0  0
 17 18  1  0  0  0  0
 26 18  1  0  0  0  0
 19 29  1  1  0  0  0
 33 19  1  0  0  0  0
 22 21  2  0  0  0  0
 32 21  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
M  END
>  <Mol_ID> (2,006)
2010

>  <Formula> (2,006)
C22H24N3NaO7S

>  <MolWeight> (2,006)
497.49663

>  <Cat> (2,006)
S5657

>  <Name> (2,006)
Ertapenem sodium

>  <Synonyms> (2,006)
MK826

>  <Target> (2,006)
Antibiotics

>  <Form> (2,006)
sodium salt

>  <CAS> (2,006)
153773-82-1

>  <URL> (2,006)
http://selleckchem.com/products/ertapenem-sodium.html

$$$$
S5659 Emedastine.cdx
csChFnd80/04182514562D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.5671    1.6142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7830    2.7872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9606    1.6142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7682    0.5152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4597    2.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2420    4.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5532    0.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5934    2.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4597    0.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2472    3.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3317    5.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9185    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9697    3.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2424    0.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0218    2.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7906    6.4746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0444    0.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0444    2.2636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8804    7.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3224    2.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3393    8.8461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,007)
2011

>  <Formula> (2,007)
C17H26N4O

>  <MolWeight> (2,007)
302.41454

>  <Cat> (2,007)
S5659

>  <Name> (2,007)
Emedastine

>  <Synonyms> (2,007)
N/A

>  <Target> (2,007)
Histamine Receptor

>  <Form> (2,007)
free base

>  <CAS> (2,007)
87233-61-2

>  <URL> (2,007)
http://selleckchem.com/products/emedastine.html

$$$$
S5709 Norgestrel.cdx
csChFnd80/04182514562D

 27 30  0  0  0  0  0  0  0  0999 V2000
    7.3179    4.1962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3179    2.7685    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6629    4.6275    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1100    4.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1100    2.0745    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6629    2.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4865    3.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1884    6.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8941    4.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0864    6.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8941    2.8157    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1100    0.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7021    7.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6825    2.1176    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8941    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 12  1  0  0  0  0
 12 15  1  0  0  0  0
 12 25  1  6  0  0  0
 13 16  1  0  0  0  0
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M  END
>  <Mol_ID> (2,008)
2012

>  <Formula> (2,008)
C21H28O2

>  <MolWeight> (2,008)
312.44582

>  <Cat> (2,008)
S5709

>  <Name> (2,008)
Norgestrel

>  <Synonyms> (2,008)
WY-3707, SH-70850, SH-850, FH 122-A

>  <Target> (2,008)
ROS

>  <Form> (2,008)
free base

>  <CAS> (2,008)
6533-00-2

>  <URL> (2,008)
http://selleckchem.com/products/norgestrel.html

$$$$
S5711 Deracoxib.cdx
csChFnd80/04182514562D

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  4  6  1  0  0  0  0
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M  END
>  <Mol_ID> (2,009)
2013

>  <Formula> (2,009)
C17H14F3N3O3S

>  <MolWeight> (2,009)
397.3715696

>  <Cat> (2,009)
S5711

>  <Name> (2,009)
Deracoxib

>  <Synonyms> (2,009)
SC-046

>  <Target> (2,009)
COX

>  <Form> (2,009)
free base

>  <CAS> (2,009)
169590-41-4

>  <URL> (2,009)
http://selleckchem.com/products/deracoxib.html

$$$$
S5714 lurasidone.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (2,010)
2014

>  <Formula> (2,010)
C28H36N4O2S

>  <MolWeight> (2,010)
492.67604

>  <Cat> (2,010)
S5714

>  <Name> (2,010)
lurasidone

>  <Synonyms> (2,010)
SM-13496

>  <Target> (2,010)
5-HT Receptor,Dopamine Receptor

>  <Form> (2,010)
free base

>  <CAS> (2,010)
367514-87-2

>  <URL> (2,010)
http://selleckchem.com/products/lurasidone.html

$$$$
S5716 Abemaciclib.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (2,011)
2015

>  <Formula> (2,011)
C27H32F2N8

>  <MolWeight> (2,011)
506.5933864

>  <Cat> (2,011)
S5716

>  <Name> (2,011)
Abemaciclib (LY2835219)

>  <Synonyms> (2,011)
LY2835219

>  <Target> (2,011)
CDK

>  <Form> (2,011)
free base

>  <CAS> (2,011)
1231929-97-7

>  <URL> (2,011)
http://selleckchem.com/products/abemaciclib.html

$$$$
Tamsulosin.cdx
csChFnd80/04182514562D

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  1  2  2  0  0  0  0
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 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
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 17 27  2  0  0  0  0
 17 28  2  0  0  0  0
M  END
>  <Mol_ID> (2,012)
2016

>  <Formula> (2,012)
C20H28N2O5S

>  <MolWeight> (2,012)
408.51172

>  <Cat> (2,012)
S1435

>  <Name> (2,012)
Tamsulosin hydrochloride

>  <Synonyms> (2,012)
Flomax hydrochloride

>  <Target> (2,012)
Adrenergic Receptor

>  <Form> (2,012)
HCl

>  <CAS> (2,012)
106463-17-6

>  <URL> (2,012)
https://www.selleckchem.com/products/Tamsulosin-hydrochloride.html

$$$$
S5476 Rolapitant.cdx
csChFnd80/04182514562D

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 33 34  1  0  0  0  0
 23 34  1  1  0  0  0
 33 35  2  0  0  0  0
M  END
>  <Mol_ID> (2,013)
2017

>  <Formula> (2,013)
C25H26F6N2O2

>  <MolWeight> (2,013)
500.4765592

>  <Cat> (2,013)
S5476

>  <Name> (2,013)
Rolapitant

>  <Synonyms> (2,013)
SCH-619734

>  <Target> (2,013)
Neurokinin Receptor

>  <Form> (2,013)
NK1 receptor antagonists

>  <CAS> (2,013)
552292-08-7

>  <URL> (2,013)
https://www.selleckchem.com/products/rolapitant.html

$$$$
S5667 Fruquintinib.cdx
csChFnd80/04182514562D

 29 32  0  0  0  0  0  0  0  0999 V2000
   11.0308    4.4674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8537    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2537    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2656    9.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 22 28  1  0  0  0  0
 15 19  1  0  0  0  0
  8 15  1  0  0  0  0
M  END
>  <Mol_ID> (2,014)
2018

>  <Formula> (2,014)
C21H19N3O5

>  <MolWeight> (2,014)
393.39266

>  <Cat> (2,014)
S5667

>  <Name> (2,014)
Fruquintinib (HMPL-013)

>  <Target> (2,014)
VEGFR

>  <Form> (2,014)
Tyrosine kinase inhibitor

>  <CAS> (2,014)
1194506-26-7

>  <URL> (2,014)
https://www.selleckchem.com/products/fruquintinib.html

$$$$

csChFnd80/04182514562D

 32 36  0  0  0  0  0  0  0  0999 V2000
    8.2653    5.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
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  1 18  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 30 26  2  0  0  0  0
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 30 32  1  0  0  0  0
M  END
>  <Mol_ID> (2,015)
2019

>  <Formula> (2,015)
C21H20FN3O6S

>  <MolWeight> (2,015)
461.4634032

>  <Cat> (2,015)
S2071

>  <Name> (2,015)
Prulifloxacin (NM441)

>  <Synonyms> (2,015)
AF 3013

>  <Target> (2,015)
COVID-19

>  <Form> (2,015)
Free Base

>  <CAS> (2,015)
123447-62-1

>  <URL> (2,015)
http://www.selleckchem.com/products/prulifloxacin-pruvel.html

$$$$

csChFnd80/04182514562D

 23 22  0  0  0  0  0  0  0  0999 V2000
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 19 21  1  0  0  0  0
A   23
0.5H2O
M  END
>  <Mol_ID> (2,016)
2020

>  <Formula> (2,016)
C16H23ClN2O3R

>  <MolWeight> (2,016)
326.81842

>  <Cat> (2,016)
S2083

>  <Name> (2,016)
Procaterol HCl

>  <Synonyms> (2,016)
OPC-2009

>  <Target> (2,016)
Adrenergic Receptor

>  <Form> (2,016)
hydrochloride

>  <CAS> (2,016)
62929-91-3

>  <URL> (2,016)
http://www.selleckchem.com/products/procaterol-hcl.html

$$$$

csChFnd80/04182514562D

 36 41  0  0  0  0  0  0  0  0999 V2000
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    6.7396    3.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1319    3.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 30  1  0  0  0  0
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 33 34  1  0  0  0  0
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  1 35  1  0  0  0  0
 35 36  3  0  0  0  0
M  END
>  <Mol_ID> (2,017)
2021

>  <Formula> (2,017)
C30H34N4O2

>  <MolWeight> (2,017)
482.61656

>  <Cat> (2,017)
S2762

>  <Name> (2,017)
Alectinib (CH5424802)

>  <Synonyms> (2,017)
AF-802, RG-7853,CH5424802

>  <Target> (2,017)
ALK

>  <Form> (2,017)
Free Base

>  <CAS> (2,017)
1256580-46-7

>  <URL> (2,017)
http://www.selleckchem.com/products/ch5424802.html

$$$$

csChFnd80/04182514562D

 32 32  0  0  0  0  0  0  0  0999 V2000
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    8.5339    3.4075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7693    4.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,018)
2022

>  <Formula> (2,018)
C20H34AuO9PS

>  <MolWeight> (2,018)
678.483871

>  <Cat> (2,018)
S4307

>  <Name> (2,018)
Auranofin

>  <Synonyms> (2,018)
Ridaura, SKF39162

>  <Target> (2,018)
Bacterial,Thioredoxin Reductase

>  <Form> (2,018)
Free Base

>  <CAS> (2,018)
34031-32-8

>  <URL> (2,018)
http://www.selleckchem.com/products/auranofin.html

$$$$

csChFnd80/04182514562D

 49 54  0  0  0  0  0  0  0  0999 V2000
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 38 42  1  0  0  0  0
 39 42  2  0  0  0  0
 40 43  1  0  0  0  0
 40 41  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 45 48  2  0  0  0  0
 45 49  2  0  0  0  0
M  END
>  <Mol_ID> (2,019)
2023

>  <Formula> (2,019)
C33H44BrN5O8S

>  <MolWeight> (2,019)
750.70016

>  <Cat> (2,019)
S4309

>  <Name> (2,019)
Bromocriptine Mesylate

>  <Synonyms> (2,019)
N/A

>  <Target> (2,019)
Others

>  <Form> (2,019)
Mesylate

>  <CAS> (2,019)
22260-51-1

>  <URL> (2,019)
http://www.selleckchem.com/products/bromocriptine-mesylate.html

$$$$

csChFnd80/04182514562D

 49 52  0  0  0  0  0  0  0  0999 V2000
    2.4333    8.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333   10.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3000    8.6732    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.7674    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9171    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7674    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5550    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7674    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  2  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  1  1  0  0  0  0
 13 19  1  0  0  0  0
 12 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 11 23  2  0  0  0  0
  7 24  1  0  0  0  0
  3 25  2  0  0  0  0
 18 26  1  0  0  0  0
 15 27  1  0  0  0  0
  6 28  2  0  0  0  0
 10 29  1  6  0  0  0
  5 30  1  6  0  0  0
  9 31  1  6  0  0  0
 14 32  1  6  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
  8 35  1  6  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 36  1  0  0  0  0
 41 42  1  0  0  0  0
 38 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 43 46  2  0  0  0  0
 40 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
M  END
>  <Mol_ID> (2,020)
2024

>  <Formula> (2,020)
C29H27ClN2O14S

>  <MolWeight> (2,020)
695.04768

>  <Cat> (2,020)
S4331

>  <Name> (2,020)
Meclocycline Sulfosalicylate

>  <Synonyms> (2,020)
N/A

>  <Target> (2,020)
Others

>  <Form> (2,020)
sulfosalicylate

>  <CAS> (2,020)
73816-42-9

>  <URL> (2,020)
http://www.selleckchem.com/products/meclocycline-sulfosalicylate.html

$$$$

csChFnd80/04182514562D

 16 15  0  0  0  0  0  0  0  0999 V2000
    1.4000    3.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    4.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    5.6297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.7800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    0.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    3.2049    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3000    4.4173    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3000    1.9924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    4.4173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    5.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6467    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <Mol_ID> (2,021)
2025

>  <Formula> (2,021)
C11H18ClNO3

>  <MolWeight> (2,021)
247.71852

>  <Cat> (2,021)
S4338

>  <Name> (2,021)
Methoxamine HCl

>  <Synonyms> (2,021)
Vasoxine HCl

>  <Target> (2,021)
Others

>  <Form> (2,021)
Hydrochloride

>  <CAS> (2,021)
61-16-5

>  <URL> (2,021)
http://www.selleckchem.com/products/methoxamine-hcl.html

$$$$

csChFnd80/04182514562D

 11 12  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (2,022)
2026

>  <Formula> (2,022)
C9H7NO

>  <MolWeight> (2,022)
145.15798

>  <Cat> (2,022)
S4547

>  <Name> (2,022)
8-Hydroxyquinoline

>  <Synonyms> (2,022)
8-Oxychinolin, 8-Quinolinol, Oxine

>  <Target> (2,022)
Bacterial

>  <Form> (2,022)
Free Base

>  <CAS> (2,022)
148-24-3

>  <URL> (2,022)
http://www.selleckchem.com/products/8-hydroxyquinoline.html

$$$$

csChFnd80/04182514562D

 42 44  0  0  0  0  0  0  0  0999 V2000
    2.2264    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2264    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6513    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4388    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8637    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0761    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5714    7.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    8.4544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    8.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    7.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    9.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    9.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    6.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2886    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5010    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5010    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2886    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0761    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9259    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7134    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9259    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1383    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0761    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8637    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3465    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9589    9.5831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9800    5.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3800    5.9375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.3800    7.3375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3800    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7800    5.9375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  7  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
  9 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22  9  1  0  0  0  0
 21 23  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 23 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  2  0  0  0  0
 30 36  1  0  0  0  0
 11 37  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  2  0  0  0  0
 39 42  1  0  0  0  0
M  END
>  <Mol_ID> (2,023)
2027

>  <Formula> (2,023)
C29H37N7O5S

>  <MolWeight> (2,023)
595.71298

>  <Cat> (2,023)
S5078

>  <Name> (2,023)
Osimertinib mesylate

>  <Synonyms> (2,023)
AZD9291 mesylate

>  <Target> (2,023)
EGFR

>  <Form> (2,023)
mesylate

>  <CAS> (2,023)
1421373-66-1

>  <URL> (2,023)
http://www.selleckchem.com/products/osimertinib-mesylate.html

$$$$

csChFnd80/04182514562D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.8496    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    2.7999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2123    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6991    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6991    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  6  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
M  END
>  <Mol_ID> (2,024)
2028

>  <Formula> (2,024)
C14H14O3

>  <MolWeight> (2,024)
230.25916

>  <Cat> (2,024)
S5177

>  <Name> (2,024)
Naproxen

>  <Synonyms> (2,024)
N/A

>  <Target> (2,024)
COX

>  <Form> (2,024)
Free Base

>  <CAS> (2,024)
22204-53-1

>  <URL> (2,024)
http://www.selleckchem.com/products/naproxen.html

$$$$

csChFnd80/04182514562D

 25 25  0  0  0  0  0  0  0  0999 V2000
    2.0999    5.4926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999    4.2801    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0999    3.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1999    4.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8999    5.4926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1099    2.7040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999    6.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0999    7.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999    9.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9022    2.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8021    3.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1807    3.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6595    1.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7597    0.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3809    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4810    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5589    4.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2998    5.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9998    6.7049    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7873    7.4048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2122    6.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6998    7.9173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2  7  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  1 10  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 20  1  0  0  0  0
  9 13  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,025)
2029

>  <Formula> (2,025)
C18H30N2O4S

>  <MolWeight> (2,025)
370.5068

>  <Cat> (2,025)
S5179

>  <Name> (2,025)
Ropivacaine Mesilate

>  <Synonyms> (2,025)
Ropivacaine Mesylate

>  <Target> (2,025)
Others

>  <Form> (2,025)
Mesilate

>  <CAS> (2,025)
854056-07-8

>  <URL> (2,025)
http://www.selleckchem.com/products/ropivacaine-mesilate.html

$$$$

csChFnd80/04182514562D

 13 12  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
M  END
>  <Mol_ID> (2,026)
2030

>  <Formula> (2,026)
C6H10N2O5

>  <MolWeight> (2,026)
190.154

>  <Cat> (2,026)
S5301

>  <Name> (2,026)
Carglumic Acid

>  <Synonyms> (2,026)
Carbamylglutamic acid, Carbamino-L-glutamic acid, Ureidoglutaric acid, N-Carbamylglutamate

>  <Target> (2,026)
CPSase

>  <Form> (2,026)
Free Base

>  <CAS> (2,026)
1188-38-1

>  <URL> (2,026)
http://www.selleckchem.com/products/carglumic-acid.html

$$$$

csChFnd80/04182514562D

 53 57  0  0  0  0  0  0  0  0999 V2000
   12.7774   11.6041    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7774   10.1970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3805   11.6041    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1021   12.0512    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.1200    9.7709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3703   10.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3892   12.5954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9747   10.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3145   12.7512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5266   13.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5581    8.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3845    9.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0435   12.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0071   10.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9647   11.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6256    7.3970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9287    8.1558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0535   13.2374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6726   10.8946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0637    6.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7060   12.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4244   14.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1312    5.0230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3369   11.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7121   13.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5693    3.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9824   11.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3544   13.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6368    2.6491    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9399    3.4079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9887   12.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2364    2.7890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9350    1.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6750    1.5037    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9529    3.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7206    0.5716    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.5086    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2627    1.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3928    2.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4445    4.6631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5533   12.9868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9170    0.3267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    6.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    5.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    7.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    6.5385    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    7.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    6.5385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    5.1385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4000    6.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 41  1  6  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  1  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  6  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  2  0  0  0  0
 13 18  1  0  0  0  0
 13 19  2  0  0  0  0
 16 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  1  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  2  0  0  0  0
 29 26  1  1  0  0  0
 26 30  2  0  0  0  0
 27 31  2  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 33 36  1  0  0  0  0
 33 37  1  0  0  0  0
 33 38  1  0  0  0  0
 34 39  1  0  0  0  0
 34 36  1  0  0  0  0
 34 42  1  1  0  0  0
 35 40  2  0  0  0  0
 35 39  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
 44 47  1  0  0  0  0
 45 48  2  0  0  0  0
 46 49  1  0  0  0  0
 46 50  2  0  0  0  0
 46 51  2  0  0  0  0
 47 52  2  0  0  0  0
 48 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END
>  <Mol_ID> (2,027)
2031

>  <Formula> (2,027)
C32H38N4O12S3

>  <MolWeight> (2,027)
766.85872

>  <Cat> (2,027)
S5406

>  <Name> (2,027)
Sultamicillin Tosylate

>  <Synonyms> (2,027)
N/A

>  <Target> (2,027)
Bacterial

>  <Form> (2,027)
Tosylate

>  <CAS> (2,027)
83105-70-8

>  <URL> (2,027)
http://www.selleckchem.com/products/sultamicillin-tosylate.html

$$$$

csChFnd80/04182514562D

 27 30  0  0  0  0  0  0  0  0999 V2000
    2.2159    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    2.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    0.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4284    2.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    1.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6409    4.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4284    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1848    4.2158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8534    3.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8534    2.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1848    1.9505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0077    3.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4077    3.0831    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
   10.1078    4.2954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1077    1.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5077    1.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2077    0.6579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6077    0.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3077    1.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6078    3.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2078    3.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5078    4.2954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3080    4.2952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7080    4.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6160    5.5426    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
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 13 14  2  0  0  0  0
 14 10  1  0  0  0  0
  6  7  2  0  0  0  0
 14 15  1  0  0  0  0
  7 12  1  0  0  0  0
 15 16  2  0  0  0  0
  1  2  1  0  0  0  0
 15 17  1  0  0  0  0
 11  8  1  0  0  0  0
 17 18  1  0  0  0  0
  3  4  1  0  0  0  0
 18 19  2  0  0  0  0
  8  9  2  0  0  0  0
 19 20  1  0  0  0  0
  9  6  1  0  0  0  0
 20 21  2  0  0  0  0
 11 12  2  0  0  0  0
 21 22  1  0  0  0  0
  4  5  2  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
  5  1  1  0  0  0  0
 23 24  1  0  0  0  0
  2  3  2  0  0  0  0
 22 25  1  0  0  0  0
  1  6  1  0  0  0  0
 25 26  1  0  0  0  0
 10 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,028)
2032

>  <Formula> (2,028)
C19H17N4NaO2S

>  <MolWeight> (2,028)
388.41865

>  <Cat> (2,028)
S5502

>  <Name> (2,028)
Ilaprazole sodium

>  <Synonyms> (2,028)
IY-81149 sodium

>  <Target> (2,028)
ATPase,Proton Pump

>  <Form> (2,028)
Sodium Salt

>  <CAS> (2,028)
172152-50-0

>  <URL> (2,028)
http://www.selleckchem.com/products/iiaprazole-sodium.html

$$$$

csChFnd80/04182514562D

 19 19  0  0  0  0  0  0  0  0999 V2000
    7.2645    3.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0576    4.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4849    4.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2645    2.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8514    3.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0576    5.5915    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6955    3.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4849    5.6109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0579    1.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8514    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6449    4.1978    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.9110    4.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6955    2.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6423    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    3.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    2.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    1.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  2  0  0  0  0
  9 10  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
>  <Mol_ID> (2,029)
2033

>  <Formula> (2,029)
C13H12Cl2O4

>  <MolWeight> (2,029)
303.13798

>  <Cat> (2,029)
S5561

>  <Name> (2,029)
Ethacrynic Acid

>  <Synonyms> (2,029)
N/A

>  <Target> (2,029)
Others

>  <Form> (2,029)
Free Base

>  <CAS> (2,029)
58-54-8

>  <URL> (2,029)
http://www.selleckchem.com/products/ethacrynic-acid.html

$$$$

csChFnd80/04182514562D

 25 27  0  0  0  0  0  0  0  0999 V2000
    4.9059    2.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9059    0.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2685    2.4975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7108    2.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1989    0.2347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6790    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0542    1.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7432    3.8177    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    2.4864    2.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4864    0.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4565    1.3193    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    1.2552    0.0713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1674    2.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1487    0.1204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5797    2.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2795    3.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2707    1.3538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6765    3.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5793    4.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6589    1.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3626    2.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3711    4.9658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7539    2.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7890    4.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 21 22  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,030)
2034

>  <Formula> (2,030)
C17H18N3NaO3S

>  <MolWeight> (2,030)
367.39789

>  <Cat> (2,030)
S5658

>  <Name> (2,030)
Omeprazole Sodium

>  <Synonyms> (2,030)
N/A

>  <Target> (2,030)
P450 (e.g. CYP17),Proton Pump

>  <Form> (2,030)
Sodium Salt

>  <CAS> (2,030)
95510-70-6

>  <URL> (2,030)
http://www.selleckchem.com/products/omeprazole-sodium.html

$$$$

csChFnd80/04182514562D

 21 20  0  0  0  0  0  0  0  0999 V2000
    7.2935    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0612    2.8057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5204    2.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2935    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0607    4.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8489    2.1058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5211    4.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0816    0.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5063    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2935    4.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7335    4.9405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2935    6.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    2.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9447    4.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1576    4.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9447    2.8419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066    0.4441    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 10  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,031)
2035

>  <Formula> (2,031)
C16H26ClNO3

>  <MolWeight> (2,031)
315.83554

>  <Cat> (2,031)
S5666

>  <Name> (2,031)
Moxisylyte hydrochloride

>  <Synonyms> (2,031)
thymoxamine hydrochloride

>  <Target> (2,031)
Adrenergic Receptor

>  <Form> (2,031)
hydrochloride

>  <CAS> (2,031)
964-52-3

>  <URL> (2,031)
http://www.selleckchem.com/products/moxisylyte-hydrochloride.html

$$$$

csChFnd80/04182514562D

 23 23  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.4586    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    2.7586    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    1.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.7586    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6995    3.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.7586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5462    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
  8 11  1  0  0  0  0
  1  5  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 14  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
 16 17  1  0  0  0  0
 15 16  1  0  0  0  0
  2 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,032)
2036

>  <Formula> (2,032)
C18H24ClNO3

>  <MolWeight> (2,032)
337.84106

>  <Cat> (2,032)
S5669

>  <Name> (2,032)
Isoxsuprine hydrochloride

>  <Synonyms> (2,032)
N/A

>  <Target> (2,032)
Adrenergic Receptor

>  <Form> (2,032)
hydrochloride

>  <CAS> (2,032)
579-56-6

>  <URL> (2,032)
http://www.selleckchem.com/products/isoxsuprine-hydrochloride.html

$$$$

csChFnd80/04182514562D

 21 21  0  0  0  0  0  0  0  0999 V2000
    4.2000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    4.8497    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4105    6.4294    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,033)
2037

>  <Formula> (2,033)
C16H21Cl2N3

>  <MolWeight> (2,033)
326.26404

>  <Cat> (2,033)
S5670

>  <Name> (2,033)
Chloropyramine hydrochloride

>  <Synonyms> (2,033)
Halopyramine hydrochloride

>  <Target> (2,033)
Histamine Receptor

>  <Form> (2,033)
hydrochloride

>  <CAS> (2,033)
6170-42-9

>  <URL> (2,033)
http://www.selleckchem.com/products/chloropyramine-hydrochloride.html

$$$$

csChFnd80/04182514562D

 76 79  0  0  0  0  0  0  0  0999 V2000
    4.8925    7.2811    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2811    7.2811    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    6.9766    8.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,034)
2038

>  <Formula> (2,034)
C58H80Cl2N2O14

>  <MolWeight> (2,034)
1100.1668

>  <Cat> (2,034)
S5673

>  <Name> (2,034)
Mivacurium chloride

>  <Synonyms> (2,034)
N/A

>  <Target> (2,034)
Others

>  <Form> (2,034)
chloride

>  <CAS> (2,034)
106861-44-3

>  <URL> (2,034)
http://www.selleckchem.com/products/mivacurium-chloride.html

$$$$

csChFnd80/04182514562D

 32 35  0  0  0  0  0  0  0  0999 V2000
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  7  9  1  0  0  0  0
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M  END
>  <Mol_ID> (2,035)
2039

>  <Formula> (2,035)
C20H24N2O6S

>  <MolWeight> (2,035)
420.47936

>  <Cat> (2,035)
S5679

>  <Name> (2,035)
Dolasetron Mesylate

>  <Synonyms> (2,035)
Anzemet hydrate,MDL-73147EF

>  <Target> (2,035)
5-HT Receptor

>  <Form> (2,035)
Mesylate

>  <CAS> (2,035)
115956-13-3

>  <URL> (2,035)
http://www.selleckchem.com/products/dolasetron-mesylate.html

$$$$

csChFnd80/04182514562D

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  6 11  1  0  0  0  0
  8  9  2  0  0  0  0
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 16 20  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
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 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 32  1  0  0  0  0
 28 33  1  0  0  0  0
 30 31  2  0  0  0  0
 31 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (2,036)
2040

>  <Formula> (2,036)
C22H40N2O12S

>  <MolWeight> (2,036)
556.6242

>  <Cat> (2,036)
S5683

>  <Name> (2,036)
Isoproterenol sulfate dihydrate

>  <Synonyms> (2,036)
N/A

>  <Target> (2,036)
Adrenergic Receptor

>  <Form> (2,036)
dihydrate

>  <CAS> (2,036)
299-95-6

>  <URL> (2,036)
http://www.selleckchem.com/products/isoproterenol-sulfate-dihydrate.html

$$$$

csChFnd80/04182514562D

 29 32  0  0  0  0  0  0  0  0999 V2000
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  8 14  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 19  2  0  0  0  0
 12 20  2  0  0  0  0
 16 21  1  1  0  0  0
 16 18  1  0  0  0  0
 18 22  1  6  0  0  0
 19 23  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
 23 26  2  0  0  0  0
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  3 29  1  6  0  0  0
M  END
>  <Mol_ID> (2,037)
2041

>  <Formula> (2,037)
C22H29FO4

>  <MolWeight> (2,037)
376.4616632

>  <Cat> (2,037)
S5685

>  <Name> (2,037)
Desoximetasone

>  <Synonyms> (2,037)
Desoxymethasone, Desoximetasonum

>  <Target> (2,037)
Glucocorticoid Receptor

>  <Form> (2,037)
Free Base

>  <CAS> (2,037)
382-67-2

>  <URL> (2,037)
http://www.selleckchem.com/products/desoximetasone.html

$$$$

csChFnd80/04182514562D

 19 19  0  0  0  0  0  0  0  0999 V2000
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 14  9  1  0  0  0  0
  1 10  1  1  0  0  0
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 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,038)
2042

>  <Formula> (2,038)
C15H23ClN2O

>  <MolWeight> (2,038)
282.80892

>  <Cat> (2,038)
S5693

>  <Name> (2,038)
Levomilnacipran Hydrochloride

>  <Synonyms> (2,038)
N/A

>  <Target> (2,038)
Serotonin Transporter

>  <Form> (2,038)
Hydrochloride

>  <CAS> (2,038)
175131-60-9

>  <URL> (2,038)
http://www.selleckchem.com/products/levomilnacipran-hydrochloride.html

$$$$

csChFnd80/04182514562D

 27 28  0  0  0  0  0  0  0  0999 V2000
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 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
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 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,039)
2043

>  <Formula> (2,039)
C19H24N2O6

>  <MolWeight> (2,039)
376.40366

>  <Cat> (2,039)
S5698

>  <Name> (2,039)
Ketorolac tromethamine salt

>  <Synonyms> (2,039)
N/A

>  <Target> (2,039)
COX

>  <Form> (2,039)
tromethamine salt

>  <CAS> (2,039)
74103-07-4

>  <URL> (2,039)
http://www.selleckchem.com/products/ketorolac-tromethamine-salt.html

$$$$

csChFnd80/04182514562D

 31 32  0  0  0  0  0  0  0  0999 V2000
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 27 21  1  0  0  0  0
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 29 27  1  0  0  0  0
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M  END
>  <Mol_ID> (2,040)
2044

>  <Formula> (2,040)
C23H36O7

>  <MolWeight> (2,040)
424.52774

>  <Cat> (2,040)
S5713

>  <Name> (2,040)
Pravastatin

>  <Synonyms> (2,040)
CS-514

>  <Target> (2,040)
HMG-CoA Reductase

>  <Form> (2,040)
Free Base

>  <CAS> (2,040)
81093-37-0

>  <URL> (2,040)
http://www.selleckchem.com/products/pravastatin.html

$$$$

csChFnd80/04182514562D

 41 44  0  0  0  0  0  0  0  0999 V2000
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 21 27  2  0  0  0  0
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 26 31  1  1  0  0  0
 27 32  1  0  0  0  0
 28 33  2  0  0  0  0
 29 34  1  0  0  0  0
 30 35  1  0  0  0  0
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 34 36  2  0  0  0  0
 35 37  1  0  0  0  0
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 39 40  1  0  0  0  0
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M  END
>  <Mol_ID> (2,041)
2045

>  <Formula> (2,041)
C33H35FN2O5

>  <MolWeight> (2,041)
558.6398032

>  <Cat> (2,041)
S5715

>  <Name> (2,041)
Atorvastatin

>  <Synonyms> (2,041)
N/A

>  <Target> (2,041)
Autophagy,HMG-CoA Reductase

>  <Form> (2,041)
Free Base

>  <CAS> (2,041)
134523-00-5

>  <URL> (2,041)
http://www.selleckchem.com/products/atorvastatin.html

$$$$

csChFnd80/04182514562D

 27 28  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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  2 26  1  6  0  0  0
  3  7  2  0  0  0  0
  3  5  1  0  0  0  0
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  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  8 11  1  0  0  0  0
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 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
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M  END
>  <Mol_ID> (2,042)
2046

>  <Formula> (2,042)
C13H12N5NaO5S2

>  <MolWeight> (2,042)
405.38465

>  <Cat> (2,042)
S5719

>  <Name> (2,042)
Ceftizoxime sodium

>  <Synonyms> (2,042)
SKF-88373

>  <Target> (2,042)
Antibiotics

>  <Form> (2,042)
Sodium Salt

>  <CAS> (2,042)
68401-82-1

>  <URL> (2,042)
http://www.selleckchem.com/products/ceftizoxime-sodium.html

$$$$

csChFnd80/04182514562D

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 49 54  1  1  0  0  0
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  4 55  1  1  0  0  0
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M  END
>  <Mol_ID> (2,043)
2047

>  <Formula> (2,043)
C38H46F4N6O9S

>  <MolWeight> (2,043)
838.8652528

>  <Cat> (2,043)
S5720

>  <Name> (2,043)
Glecaprevir

>  <Synonyms> (2,043)
ABT-493

>  <Target> (2,043)
HCV Protease

>  <Form> (2,043)
Free Base

>  <CAS> (2,043)
1365970-03-1

>  <URL> (2,043)
http://www.selleckchem.com/products/glecaprevir.html

$$$$

csChFnd80/04182514562D

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   13.3364    3.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.1999    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  1  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
  5 11  1  0  0  0  0
  1 12  2  0  0  0  0
  1 13  1  0  0  0  0
 10 14  1  0  0  0  0
  7 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,044)
2048

>  <Formula> (2,044)
C15H12I3NO4

>  <MolWeight> (2,044)
650.97349

>  <Cat> (2,044)
S5726

>  <Name> (2,044)
Triiodothyronine

>  <Synonyms> (2,044)
T3, Liothyronine, 3,3',5-Triiodo-L-thyronine

>  <Target> (2,044)
THR

>  <Form> (2,044)
Free Base

>  <CAS> (2,044)
6893-02-3

>  <URL> (2,044)
http://www.selleckchem.com/products/triiodothyronine.html

$$$$

csChFnd80/04182514562D

 19 18  0  0  0  0  0  0  0  0999 V2000
    7.2804    4.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4915    4.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2832    2.8155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0667    4.9129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8556    4.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6418    4.9077    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6386    6.3077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307    4.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2169    4.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0060    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0088    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2229    2.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339    2.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2259    0.7026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0150    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    6.3024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7053    4.2198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1296    1.1377    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
 14 15  1  0  0  0  0
 12 14  1  0  0  0  0
 16 17  1  0  0  0  0
  9 16  1  0  0  0  0
  6  8  1  0  0  0  0
  4  5  1  0  0  0  0
  2 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,045)
2049

>  <Formula> (2,045)
C12H19ClN2O4

>  <MolWeight> (2,045)
290.74326

>  <Cat> (2,045)
S5734

>  <Name> (2,045)
Midodrine hydrochloride

>  <Synonyms> (2,045)
N/A

>  <Target> (2,045)
Adrenergic Receptor

>  <Form> (2,045)
Hydrochloride

>  <CAS> (2,045)
43218-56-0

>  <URL> (2,045)
http://www.selleckchem.com/products/midodrine-hydrochloride.html

$$$$

csChFnd80/04182514562D

 18 18  0  0  0  0  0  0  0  0999 V2000
    7.2804    4.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4915    4.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2832    2.8155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0667    4.9129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8556    4.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6418    4.9077    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6386    6.3077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307    4.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2169    4.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0060    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0088    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2229    2.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339    2.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2259    0.7026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0150    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    6.3024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7053    4.2198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
 14 15  1  0  0  0  0
 12 14  1  0  0  0  0
 16 17  1  0  0  0  0
  9 16  1  0  0  0  0
  6  8  1  0  0  0  0
  4  5  1  0  0  0  0
  2 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,046)
2050

>  <Formula> (2,046)
C12H18N2O4

>  <MolWeight> (2,046)
254.28232

>  <Cat> (2,046)
S5735

>  <Name> (2,046)
Midodrine

>  <Synonyms> (2,046)
N/A

>  <Target> (2,046)
Adrenergic Receptor

>  <Form> (2,046)
Free Base

>  <CAS> (2,046)
42794-76-3

>  <URL> (2,046)
http://www.selleckchem.com/products/midodrine.html

$$$$

csChFnd80/04182514562D

 27 28  0  0  0  0  0  0  0  0999 V2000
    4.9000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2124    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    6.0622    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   17.8384    3.6325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6259    2.9325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4135    3.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2011    2.9325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0547    1.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6853    1.2491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9853    2.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9221    3.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  8  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 19  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 27 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,047)
2051

>  <Formula> (2,047)
C20H24Cl2N2O3

>  <MolWeight> (2,047)
411.32216

>  <Cat> (2,047)
S5737

>  <Name> (2,047)
Diclofenac Epolamine

>  <Synonyms> (2,047)
DHEP, DIEP, diclofenac hydroxyethylpyrrolidine

>  <Target> (2,047)
Immunology & Inflammation related

>  <Form> (2,047)
Epolamine

>  <CAS> (2,047)
119623-66-4

>  <URL> (2,047)
http://www.selleckchem.com/products/diclofenac-epolamine.html

$$$$

csChFnd80/04182514562D

 31 34  0  0  0  0  0  0  0  0999 V2000
    4.9801    2.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6410    2.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6992    2.1536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8438    2.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4209    2.0059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1264    2.1536    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8438    0.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6992    0.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2095    2.6962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4246    2.6962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1028    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4402    0.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6410    0.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8239    0.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4209    0.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1264    0.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1028    2.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5574    2.9742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8388    2.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3186    0.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3850    0.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3850    2.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3186    1.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5430    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2387    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4246    4.1074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2095    4.1074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0589    1.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6404    1.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1723    3.5529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3712    3.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  9  1  0  0  0  0
  6  1  1  0  0  0  0
  7 13  1  0  0  0  0
  8  3  2  0  0  0  0
  9 28  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15  5  1  0  0  0  0
 16  6  1  0  0  0  0
 17  4  2  0  0  0  0
 18  3  1  0  0  0  0
 19 29  1  0  0  0  0
 20 11  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  2  0  0  0  0
 23 17  1  0  0  0  0
 24 20  1  0  0  0  0
 25 21  1  0  0  0  0
 10 26  1  1  0  0  0
  9 27  1  6  0  0  0
 28 19  1  0  0  0  0
 29 10  1  0  0  0  0
 14  8  1  0  0  0  0
 21 12  2  0  0  0  0
  7  4  1  0  0  0  0
 23 20  2  0  0  0  0
  2  5  1  0  0  0  0
  6 30  1  1  0  0  0
  5 31  1  1  0  0  0
M  END
>  <Mol_ID> (2,048)
2052

>  <Formula> (2,048)
C22H25F2NO4

>  <MolWeight> (2,048)
405.4350064

>  <Cat> (2,048)
S5739

>  <Name> (2,048)
Nebivolol

>  <Synonyms> (2,048)
Bystolic,R 065824

>  <Target> (2,048)
Adrenergic Receptor

>  <Form> (2,048)
Free Base

>  <CAS> (2,048)
118457-14-0

>  <URL> (2,048)
http://www.selleckchem.com/products/nebivolol.html

$$$$

csChFnd80/04182514562D

 23 27  0  0  0  0  0  0  0  0999 V2000
    4.8496    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8496    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0165    5.8128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7076    5.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  2  1  0  0  0  0
  4  1  1  6  0  0  0
  5  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  5  1  0  0  0  0
  8  9  1  0  0  0  0
  9  4  1  0  0  0  0
 10  2  2  0  0  0  0
 11  4  1  0  0  0  0
 12  6  2  0  0  0  0
 13 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15  3  2  0  0  0  0
 16  7  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 12  1  0  0  0  0
 20 18  1  0  0  0  0
  6  3  1  0  0  0  0
 14  8  1  0  0  0  0
 20 12  1  0  0  0  0
 19 17  2  0  0  0  0
  8 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 11  1  0  0  0  0
  7 23  1  6  0  0  0
M  END
>  <Mol_ID> (2,049)
2053

>  <Formula> (2,049)
C19H24N2O

>  <MolWeight> (2,049)
296.40666

>  <Cat> (2,049)
S5740

>  <Name> (2,049)
Palonosetron

>  <Synonyms> (2,049)
RS25259, RS 25259 197

>  <Target> (2,049)
5-HT Receptor

>  <Form> (2,049)
Free Base

>  <CAS> (2,049)
135729-61-2

>  <URL> (2,049)
http://www.selleckchem.com/products/palonosetron.html

$$$$

csChFnd80/04182514562D

 27 30  0  0  0  0  0  0  0  0999 V2000
    4.7366    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5341    2.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4366    4.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3645    3.5755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8811    2.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8336    4.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7351    5.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3745    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8257    0.4847    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1017    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8710    1.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5374    5.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4313    7.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6133    1.1847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0902    3.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4488    0.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8325    7.1525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5213    0.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5270    8.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2156    0.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9154    8.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6213    9.5781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0094    9.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7154   10.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1033   10.8009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  2  0  0  0  0
 10 15  1  0  0  0  0
 11 17  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,050)
2054

>  <Formula> (2,050)
C21H25N3O2S

>  <MolWeight> (2,050)
383.5071

>  <Cat> (2,050)
S5741

>  <Name> (2,050)
Quetiapine

>  <Synonyms> (2,050)
ICI204636

>  <Target> (2,050)
5-HT Receptor,Dopamine Receptor

>  <Form> (2,050)
Free Base

>  <CAS> (2,050)
111974-69-7

>  <URL> (2,050)
http://www.selleckchem.com/products/quetiapine.html

$$$$

csChFnd80/04182514562D

 44 42  0  0  0  0  0  0  0  0999 V2000
   14.5492    5.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.4509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.3509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    7.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    5.7509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    8.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.7509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.8509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    9.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617   10.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    9.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   10.6509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   10.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.5509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.7509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    6.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.3509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   10.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.8509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.9509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622   10.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.5509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.9509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7334    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7334    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7334    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1334    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3334    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  2  0  0  0  0
 28 31  1  0  0  0  0
 28 32  2  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  2  0  0  0  0
 40 44  2  0  0  0  0
M  END
>  <Mol_ID> (2,051)
2055

>  <Formula> (2,051)
C26H52N6O11S

>  <MolWeight> (2,051)
656.78968

>  <Cat> (2,051)
S5742

>  <Name> (2,051)
Deferoxamine mesylate (Ba 33112)

>  <Synonyms> (2,051)
Desferrioxamine B, DFOM, NSC 644468

>  <Target> (2,051)
Autophagy,Beta Amyloid,Ferroptosis,HIF

>  <Form> (2,051)
mesylate

>  <CAS> (2,051)
138-14-7

>  <URL> (2,051)
http://www.selleckchem.com/products/deferoxamine-mesylate.html

$$$$

csChFnd80/04182514562D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.6556    2.7735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8764    2.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4381    2.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6556    4.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8764    0.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0937    2.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4381    0.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2173    2.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8552    4.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6556    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0937    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145    2.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2173    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3145    0.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5143    2.7522    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2723    4.8552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2723    6.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 12 16  1  0  0  0  0
 13 18  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,052)
2056

>  <Formula> (2,052)
C17H19ClN2S

>  <MolWeight> (2,052)
318.86416

>  <Cat> (2,052)
S5749

>  <Name> (2,052)
Chlorpromazine

>  <Synonyms> (2,052)
CPZ

>  <Target> (2,052)
5-HT Receptor,Dopamine Receptor,Potassium Channel,Sodium Channel

>  <Form> (2,052)
Free Base

>  <CAS> (2,052)
50-53-3

>  <URL> (2,052)
http://www.selleckchem.com/products/chlorpromazine.html

$$$$

csChFnd80/04182514562D

 14 15  0  0  0  0  0  0  0  0999 V2000
    4.1938    1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5906    1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4869    2.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5058    0.0059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2786    2.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2976    0.0453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0870    2.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1038    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6806    2.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6975    0.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3969    1.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3875    1.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (2,053)
2057

>  <Formula> (2,053)
C12H12N2

>  <MolWeight> (2,053)
184.23708

>  <Cat> (2,053)
S5752

>  <Name> (2,053)
Abametapir

>  <Synonyms> (2,053)
HA-44, BRN 0123183

>  <Target> (2,053)
MMP

>  <Form> (2,053)
Free Base

>  <CAS> (2,053)
1762-34-1

>  <URL> (2,053)
http://www.selleckchem.com/products/abametapir.html

$$$$

csChFnd80/04182514562D

 30 34  0  0  0  0  0  0  0  0999 V2000
    0.9900    0.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3214    0.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6989    2.3687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3618    1.5035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7312    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6312    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9312    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6312    4.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0311    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9312    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
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  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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  5 13  1  0  0  0  0
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 16 17  1  0  0  0  0
 14 17  1  0  0  0  0
  6 15  1  0  0  0  0
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 10 18  1  0  0  0  0
 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 19 28  2  0  0  0  0
 23 28  1  0  0  0  0
 19 29  1  0  0  0  0
 29 30  2  0  0  0  0
 17 29  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (2,054)
2058

>  <Formula> (2,054)
C24H19FN2O3

>  <MolWeight> (2,054)
402.4176632

>  <Cat> (2,054)
S5753

>  <Name> (2,054)
Setipiprant (ACT-129968)

>  <Synonyms> (2,054)
KYTH-105

>  <Target> (2,054)
Prostaglandin Receptor

>  <Form> (2,054)
Free Base

>  <CAS> (2,054)
866460-33-5

>  <URL> (2,054)
http://www.selleckchem.com/products/act-129968-setipiprant.html

$$$$

csChFnd80/04182514562D

 31 33  0  0  0  0  0  0  0  0999 V2000
    1.2817    7.7476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5652    8.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6454    7.7618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5166    8.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6846    7.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1285    4.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2722    5.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2270    6.5786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  3  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  8 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 20 21  2  0  0  0  0
 19 21  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 11 17  1  0  0  0  0
  6  8  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 25 26  1  0  0  0  0
 22 25  1  0  0  0  0
  4 22  1  0  0  0  0
  2  6  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
M  END
>  <Mol_ID> (2,055)
2059

>  <Formula> (2,055)
C16H20N7O6PS

>  <MolWeight> (2,055)
469.412061

>  <Cat> (2,055)
S5754

>  <Name> (2,055)
Baricitinib phosphate

>  <Synonyms> (2,055)
INCB-028050 phosphate, LY-3009104 phosphate

>  <Target> (2,055)
COVID-19,JAK

>  <Form> (2,055)
phosphate

>  <CAS> (2,055)
1187595-84-1

>  <URL> (2,055)
http://www.selleckchem.com/products/baricitinib-phosphate.html

$$$$

csChFnd80/04182514562D

 13 12  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0160    2.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9159    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4371    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    3.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0  0  0  0
  1  3  1  0  0  0  0
  1  2  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,056)
2060

>  <Formula> (2,056)
C6H8O7

>  <MolWeight> (2,056)
192.12352

>  <Cat> (2,056)
S5761

>  <Name> (2,056)
Citric acid

>  <Synonyms> (2,056)
N/A

>  <Target> (2,056)
Others

>  <Form> (2,056)
Free Base

>  <CAS> (2,056)
77-92-9

>  <URL> (2,056)
http://www.selleckchem.com/products/citric-acid.html

$$$$

csChFnd80/04182514562D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4243    3.4998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6380    4.2031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2138    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518    3.4998    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    3.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6380    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  9 12  1  1  0  0  0
M  END
>  <Mol_ID> (2,057)
2061

>  <Formula> (2,057)
C6H12O6

>  <MolWeight> (2,057)
180.15588

>  <Cat> (2,057)
S5763

>  <Name> (2,057)
D-Mannose

>  <Synonyms> (2,057)
N/A

>  <Target> (2,057)
Others

>  <Form> (2,057)
Free Base

>  <CAS> (2,057)
3458-28-4

>  <URL> (2,057)
http://www.selleckchem.com/products/d-mannose.html

$$$$

csChFnd80/04182514562D

 28 30  0  0  0  0  0  0  0  0999 V2000
   17.0406    2.2528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.6834    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.9080    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2774    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9774    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  2  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
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 14 23  2  0  0  0  0
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 24 25  1  0  0  0  0
 21 24  1  0  0  0  0
 26 27  1  0  0  0  0
 20 26  1  0  0  0  0
 17 28  1  0  0  0  0
 12 15  1  0  0  0  0
 11 12  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (2,058)
2062

>  <Formula> (2,058)
C19H27N5O4

>  <MolWeight> (2,058)
389.44878

>  <Cat> (2,058)
S5766

>  <Name> (2,058)
Alfuzosin

>  <Synonyms> (2,058)
SL 77499

>  <Target> (2,058)
Adrenergic Receptor

>  <Form> (2,058)
Free Base

>  <CAS> (2,058)
81403-80-7

>  <URL> (2,058)
http://www.selleckchem.com/products/alfuzosin.html

$$$$

csChFnd80/04182514562D

 39 39  0  0  0  0  0  0  0  0999 V2000
   18.1773    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5400    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3897    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5400    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3275    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7524    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4778    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6902    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6389    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9648    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1151    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9027    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 10  1  1  0  0  0  0
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 20  3  1  0  0  0  0
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 13  7  1  0  0  0  0
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  8 12  1  0  0  0  0
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 25  9  1  0  0  0  0
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 16 13  1  0  0  0  0
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 27 14  1  0  0  0  0
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 24 16  1  0  0  0  0
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 34 21  1  0  0  0  0
 35 21  1  0  0  0  0
 36 22  1  0  0  0  0
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 32 25  1  0  0  0  0
 38 27  1  0  0  0  0
 30 32  1  0  0  0  0
 33 30  1  0  0  0  0
 31 33  1  0  0  0  0
 39 31  1  0  0  0  0
M  END
>  <Mol_ID> (2,059)
2063

>  <Formula> (2,059)
C30H53N3O6

>  <MolWeight> (2,059)
551.75832

>  <Cat> (2,059)
S5767

>  <Name> (2,059)
Aliskiren

>  <Synonyms> (2,059)
CGP 60536

>  <Target> (2,059)
RAAS

>  <Form> (2,059)
Free Base

>  <CAS> (2,059)
173334-57-1

>  <URL> (2,059)
http://www.selleckchem.com/products/aliskiren.html

$$$$

csChFnd80/04182514562D

 23 23  0  0  0  0  0  0  0  0999 V2000
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 13  4  1  0  0  0  0
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M  END
>  <Mol_ID> (2,060)
2064

>  <Formula> (2,060)
C17H22BrNO4

>  <MolWeight> (2,060)
384.26488

>  <Cat> (2,060)
S5768

>  <Name> (2,060)
Fenoterol hydrobromide

>  <Synonyms> (2,060)
Phenoterol hydrobromide

>  <Target> (2,060)
Adrenergic Receptor

>  <Form> (2,060)
hydrobromide

>  <CAS> (2,060)
1944-12-3

>  <URL> (2,060)
http://www.selleckchem.com/products/fenoterol-hydrobromide.html

$$$$

csChFnd80/04182514562D

 22 23  0  0  0  0  0  0  0  0999 V2000
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 13 15  1  0  0  0  0
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 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,061)
2065

>  <Formula> (2,061)
C17H21NO4

>  <MolWeight> (2,061)
303.35294

>  <Cat> (2,061)
S5769

>  <Name> (2,061)
Fenoterol

>  <Synonyms> (2,061)
Phenoterol

>  <Target> (2,061)
Adrenergic Receptor

>  <Form> (2,061)
Free Base

>  <CAS> (2,061)
13392-18-2

>  <URL> (2,061)
http://www.selleckchem.com/products/fenoterol.html

$$$$

csChFnd80/04182514562D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 10  2  0  0  0  0
M  END
>  <Mol_ID> (2,062)
2066

>  <Formula> (2,062)
C6H11NOS2

>  <MolWeight> (2,062)
177.28764

>  <Cat> (2,062)
S5771

>  <Name> (2,062)
Sulforaphane

>  <Synonyms> (2,062)
N/A

>  <Target> (2,062)
HDAC,Heme Oxygenase,NF-¦ÊB,Nrf2,ROS

>  <Form> (2,062)
Free Base

>  <CAS> (2,062)
4478-93-7

>  <URL> (2,062)
http://www.selleckchem.com/products/sulforaphane.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (2,063)
2067

>  <Formula> (2,063)
C13H11N3

>  <MolWeight> (2,063)
209.24654

>  <Cat> (2,063)
S5776

>  <Name> (2,063)
Proflavine

>  <Synonyms> (2,063)
3,6-Diaminoacridine

>  <Target> (2,063)
Bacterial

>  <Form> (2,063)
Free Base

>  <CAS> (2,063)
92-62-6

>  <URL> (2,063)
http://www.selleckchem.com/products/proflavine.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (2,064)
2068

>  <Formula> (2,064)
C16H25NO4

>  <MolWeight> (2,064)
295.374

>  <Cat> (2,064)
S5778

>  <Name> (2,064)
Esmolol

>  <Synonyms> (2,064)
N/A

>  <Target> (2,064)
Adrenergic Receptor

>  <Form> (2,064)
Free Base

>  <CAS> (2,064)
81147-92-4

>  <URL> (2,064)
http://www.selleckchem.com/products/esmolol.html

$$$$

csChFnd80/04182514562D

 19 20  0  0  0  0  0  0  0  0999 V2000
    7.2659    4.1750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2659    2.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5045    4.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7463    4.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5045    2.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7463    2.7352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8243    4.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6531    2.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4416    2.8276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6167    4.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4416    4.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6531    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0356    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4407    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  7  1  1  0  0  0  0
  5  2  1  0  0  0  0
  4  3  1  0  0  0  0
  6  4  1  0  0  0  0
  5  6  1  0  0  0  0
  8  7  1  0  0  0  0
 10  8  1  0  0  0  0
 12  8  2  0  0  0  0
  9 10  2  0  0  0  0
 14  9  1  0  0  0  0
  9 11  1  0  0  0  0
 15 10  1  0  0  0  0
 11 13  2  0  0  0  0
 16 11  1  0  0  0  0
 13 12  1  0  0  0  0
 17 16  1  0  0  0  0
 15 18  1  0  0  0  0
 14 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,065)
2069

>  <Formula> (2,065)
C14H22N2O3

>  <MolWeight> (2,065)
266.33608

>  <Cat> (2,065)
S5779

>  <Name> (2,065)
Trimetazidine

>  <Synonyms> (2,065)
N/A

>  <Target> (2,065)
Others

>  <Form> (2,065)
Free Base

>  <CAS> (2,065)
5011-34-7

>  <URL> (2,065)
http://www.selleckchem.com/products/trimetazidine.html

$$$$

csChFnd80/04182514562D

 28 31  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4831    4.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6158    6.1694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8525    3.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5525    5.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
>  <Mol_ID> (2,066)
2070

>  <Formula> (2,066)
C19H21N5O4

>  <MolWeight> (2,066)
383.40114

>  <Cat> (2,066)
S5780

>  <Name> (2,066)
Prazosin

>  <Synonyms> (2,066)
N/A

>  <Target> (2,066)
Adrenergic Receptor

>  <Form> (2,066)
Free Base

>  <CAS> (2,066)
19216-56-9

>  <URL> (2,066)
http://www.selleckchem.com/products/prazosin.html

$$$$

csChFnd80/04182514562D

 34 38  0  0  0  0  0  0  0  0999 V2000
    9.9006    6.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7089    7.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5501    6.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3296    5.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1079    7.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9125    8.7592    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5463    8.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3743    6.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3396    4.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6819    4.8188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7809    6.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8512    8.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3371    9.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1097    6.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7005    2.8599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9964    4.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1917    6.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2690    8.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1274    8.4036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7310    1.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0076    3.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9266    7.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.3253    7.3727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3876    1.2416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0357    1.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0458    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6935    0.9700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7054    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3167    2.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4024    0.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9745    2.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  2  0  0  0  0
 13 19  2  0  0  0  0
 14 19  1  0  0  0  0
 15 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 22  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (2,067)
2071

>  <Formula> (2,067)
C28H27NO4S

>  <MolWeight> (2,067)
473.58328

>  <Cat> (2,067)
S5781

>  <Name> (2,067)
Raloxifene

>  <Synonyms> (2,067)
Keoxifene, Pharoxifene, LY-139481, LY-156758, CCRIS-7129

>  <Target> (2,067)
Estrogen/progestogen Receptor

>  <Form> (2,067)
Free Base

>  <CAS> (2,067)
84449-90-1

>  <URL> (2,067)
http://www.selleckchem.com/products/raloxifene.html

$$$$

csChFnd80/04182514562D

 33 37  0  0  0  0  0  0  0  0999 V2000
    4.8617    4.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8617    5.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0753    3.5097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6407    3.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6407    6.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0735    6.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3035    4.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261    4.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261    5.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3036    5.6413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0735    7.7492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5159    3.5177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2136    6.3399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9508    3.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9483    2.1043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6024    4.1722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8029    3.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0280    1.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0443    4.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2476    2.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2596    3.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 27 28  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
 13 33  1  0  0  0  0
M  END
>  <Mol_ID> (2,068)
2072

>  <Formula> (2,068)
C23H25N5O5

>  <MolWeight> (2,068)
451.4751

>  <Cat> (2,068)
S5782

>  <Name> (2,068)
Doxazosin

>  <Synonyms> (2,068)
UK 33274

>  <Target> (2,068)
Adrenergic Receptor

>  <Form> (2,068)
Free Base

>  <CAS> (2,068)
74191-85-8

>  <URL> (2,068)
http://www.selleckchem.com/products/doxazosin.html

$$$$

csChFnd80/04182514562D

 41 45  0  0  0  0  0  0  0  0999 V2000
    4.9918    6.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5114    7.4888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0933    5.1002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2695    7.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3682    8.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (2,069)
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>  <Formula> (2,069)
C35H36ClNO3S

>  <MolWeight> (2,069)
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>  <Cat> (2,069)
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>  <Name> (2,069)
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>  <Synonyms> (2,069)
MK0476

>  <Target> (2,069)
LTR

>  <Form> (2,069)
Free Base

>  <CAS> (2,069)
158966-92-8

>  <URL> (2,069)
http://www.selleckchem.com/products/montelukast.html

$$$$

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M  END
>  <Mol_ID> (2,070)
2074

>  <Formula> (2,070)
C66H75Cl2N9O24

>  <MolWeight> (2,070)
1449.2536

>  <Cat> (2,070)
S5784

>  <Name> (2,070)
Vancomycin

>  <Synonyms> (2,070)
N/A

>  <Target> (2,070)
Antibiotics,Antibiotics for Plant Cell Culture,Bacterial

>  <Form> (2,070)
Free Base

>  <CAS> (2,070)
1404-90-6

>  <URL> (2,070)
http://www.selleckchem.com/products/vancomycin.html

$$$$

csChFnd80/04182514562D

 39 41  0  0  0  0  0  0  0  0999 V2000
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 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
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 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
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 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
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M  END
>  <Mol_ID> (2,071)
2075

>  <Formula> (2,071)
C31H44N2O5S

>  <MolWeight> (2,071)
556.75646

>  <Cat> (2,071)
S5787

>  <Name> (2,071)
Dronedarone

>  <Synonyms> (2,071)
SR33589

>  <Target> (2,071)
Adrenergic Receptor

>  <Form> (2,071)
Free Base

>  <CAS> (2,071)
141626-36-0

>  <URL> (2,071)
http://www.selleckchem.com/products/dronedarone.html

$$$$

csChFnd80/04182514562D

 28 31  0  0  0  0  0  0  0  0999 V2000
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 15  1  2  0  0  0  0
  5  2  2  0  0  0  0
 19  2  1  0  0  0  0
  3  9  2  0  0  0  0
  4  3  1  0  0  0  0
  6  3  1  0  0  0  0
 14  4  1  0  0  0  0
 10  5  1  0  0  0  0
 13  5  1  0  0  0  0
  6 11  2  0  0  0  0
  8  6  1  0  0  0  0
 12  7  1  0  0  0  0
 21  8  1  0  0  0  0
 22  8  1  0  0  0  0
 14  8  1  0  0  0  0
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M  END
>  <Mol_ID> (2,072)
2076

>  <Formula> (2,072)
C22H23N5O

>  <MolWeight> (2,072)
373.45092

>  <Cat> (2,072)
S5793

>  <Name> (2,072)
Motesanib (AMG-706)

>  <Synonyms> (2,072)
N/A

>  <Target> (2,072)
VEGFR

>  <Form> (2,072)
Free Base

>  <CAS> (2,072)
453562-69-1

>  <URL> (2,072)
http://www.selleckchem.com/products/motesanib-amg-706.html

$$$$

csChFnd80/04182514562D

 13 14  0  0  0  0  0  0  0  0999 V2000
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  2  5  1  0  0  0  0
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M  END
>  <Mol_ID> (2,073)
2077

>  <Formula> (2,073)
C12H13N

>  <MolWeight> (2,073)
171.23832

>  <Cat> (2,073)
S5795

>  <Name> (2,073)
Rasagiline

>  <Synonyms> (2,073)
TVP-1012

>  <Target> (2,073)
MAO

>  <Form> (2,073)
Free Base

>  <CAS> (2,073)
136236-51-6

>  <URL> (2,073)
http://www.selleckchem.com/products/rasagiline.html

$$$$

csChFnd80/04182514562D

 19 21  0  0  0  0  0  0  0  0999 V2000
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  2  5  1  0  0  0  0
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M  END
>  <Mol_ID> (2,074)
2078

>  <Formula> (2,074)
C14H9NO4

>  <MolWeight> (2,074)
255.22556

>  <Cat> (2,074)
S5803

>  <Name> (2,074)
Alrestatin

>  <Synonyms> (2,074)
N/A

>  <Target> (2,074)
Aldose Reductase

>  <Form> (2,074)
Free Base

>  <CAS> (2,074)
51411-04-2

>  <URL> (2,074)
http://www.selleckchem.com/products/alrestatin.html

$$$$

csChFnd80/04182514562D

 10  9  0  0  0  0  0  0  0  0999 V2000
    3.6372    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6372    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  1  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  2  8  1  0  0  0  0
M  END
>  <Mol_ID> (2,075)
2079

>  <Formula> (2,075)
C5H10N2O2S

>  <MolWeight> (2,075)
162.2101

>  <Cat> (2,075)
S5804

>  <Name> (2,075)
N-Acetylcysteine amide

>  <Synonyms> (2,075)
N/A

>  <Target> (2,075)
HIF,Immunology & Inflammation related,NF-¦ÊB,ROS

>  <Form> (2,075)
Free Base

>  <CAS> (2,075)
38520-57-9

>  <URL> (2,075)
http://www.selleckchem.com/products/n-acetylcysteine-amide.html

$$$$

csChFnd80/04182514562D

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 10 11  1  0  0  0  0
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 14 18  1  0  0  0  0
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 16 19  1  1  0  0  0
 16 17  1  0  0  0  0
 18 20  1  6  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
  5 24  1  6  0  0  0
  1 25  1  6  0  0  0
  2 26  1  1  0  0  0
 11 27  1  1  0  0  0
M  END
>  <Mol_ID> (2,076)
2080

>  <Formula> (2,076)
C21H34O2

>  <MolWeight> (2,076)
318.49346

>  <Cat> (2,076)
S5805

>  <Name> (2,076)
Allopregnanolone

>  <Synonyms> (2,076)
N/A

>  <Target> (2,076)
GABA Receptor

>  <Form> (2,076)
Free Base

>  <CAS> (2,076)
516-54-1

>  <URL> (2,076)
http://www.selleckchem.com/products/allopregnanolone.html

$$$$

csChFnd80/04182514562D

 27 29  0  0  0  0  0  0  0  0999 V2000
    6.0262    2.8354    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7350    4.0427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3174    1.6281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8553    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2380   11.2706    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8189    3.5442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2278    9.8706    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.2335    2.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6014    2.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3941    3.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4510    2.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 10 15  1  0  0  0  0
 11 17  1  0  0  0  0
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 13 20  2  0  0  0  0
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 15 22  2  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  2  0  0  0  0
 21 22  1  0  0  0  0
 26 24  1  0  0  0  0
 25 23  2  0  0  0  0
  5  7  1  0  0  0  0
 19 20  1  0  0  0  0
 13 10  1  0  0  0  0
  6  9  1  0  0  0  0
M  END
>  <Mol_ID> (2,077)
2081

>  <Formula> (2,077)
C20H18N2O4S

>  <MolWeight> (2,077)
382.43292

>  <Cat> (2,077)
S5807

>  <Name> (2,077)
HMN-176

>  <Synonyms> (2,077)
N/A

>  <Target> (2,077)
PLK

>  <Form> (2,077)
Free Base

>  <CAS> (2,077)
173529-10-7

>  <URL> (2,077)
http://www.selleckchem.com/products/hmn-176.html

$$$$

csChFnd80/04182514562D

 44 48  0  0  0  0  0  0  0  0999 V2000
   16.2413    4.8360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9413    3.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2413    2.4111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0414    4.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1414    6.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 28 29  1  0  0  0  0
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 30 31  1  0  0  0  0
 27 30  1  0  0  0  0
 18 24  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
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 19 32  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
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 40 41  2  0  0  0  0
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 37 42  2  0  0  0  0
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 38 44  1  0  0  0  0
 36 37  1  0  0  0  0
 14 36  1  0  0  0  0
 10 20  1  0  0  0  0
  1  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,078)
2082

>  <Formula> (2,078)
C29H27F2N7O5S

>  <MolWeight> (2,078)
623.6303864

>  <Cat> (2,078)
S5808

>  <Name> (2,078)
Relugolix

>  <Synonyms> (2,078)
RVT-601, TAK-385

>  <Target> (2,078)
GNRH Receptor

>  <Form> (2,078)
Free Base

>  <CAS> (2,078)
737789-87-6

>  <URL> (2,078)
http://www.selleckchem.com/products/relugolix.html

$$$$

csChFnd80/04182514562D

 10  8  0  0  0  0  0  0  0  0999 V2000
    1.2110    1.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.1955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  1  9  3  0  0  0  0
M  END
>  <Mol_ID> (2,079)
2083

>  <Formula> (2,079)
C5H10ClN3S

>  <MolWeight> (2,079)
179.671

>  <Cat> (2,079)
S5811

>  <Name> (2,079)
Kevetrin hydrochloride

>  <Synonyms> (2,079)
Thioureidobutyronitrile HCl

>  <Target> (2,079)
p53

>  <Form> (2,079)
hydrochloride

>  <CAS> (2,079)
66592-89-0

>  <URL> (2,079)
http://www.selleckchem.com/products/kevetrin-hydrochloride.html

$$$$

csChFnd80/04182514562D

 29 29  0  0  0  0  0  0  0  0999 V2000
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   15.4638    2.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8117    2.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0119    2.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 22 23  2  0  0  0  0
 25 26  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
M  END
>  <Mol_ID> (2,080)
2084

>  <Formula> (2,080)
C22H28ClNO5

>  <MolWeight> (2,080)
421.91442

>  <Cat> (2,080)
S5812

>  <Name> (2,080)
Choline Fenofibrate

>  <Synonyms> (2,080)
ABT-335

>  <Target> (2,080)
PPAR

>  <Form> (2,080)
Free Base

>  <CAS> (2,080)
856676-23-8

>  <URL> (2,080)
http://www.selleckchem.com/products/choline-fenofibrate.html

$$$$

csChFnd80/04182514562D

 19 19  0  0  0  0  0  0  0  0999 V2000
    2.7986    3.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1003    2.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1992    3.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0986    4.8489    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8014    1.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7003    2.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9003    2.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3986    6.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8856    4.1486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3105    5.5486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2014    1.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    3.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3003    2.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0006    1.2140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.6389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3992    1.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1001    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0983    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 11  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (2,081)
2085

>  <Formula> (2,081)
C12H17N3O3S

>  <MolWeight> (2,081)
283.34668

>  <Cat> (2,081)
S5814

>  <Name> (2,081)
cariporide

>  <Synonyms> (2,081)
HOE-642

>  <Target> (2,081)
Sodium Channel

>  <Form> (2,081)
Free Base

>  <CAS> (2,081)
159138-80-4

>  <URL> (2,081)
http://www.selleckchem.com/products/cariporide.html

$$$$

csChFnd80/04182514562D

 30 34  0  0  0  0  0  0  0  0999 V2000
    8.3150    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1026    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1026    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3150    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5275    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7399    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9523    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9523    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7399    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5275    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3150    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8901    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6777    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    2.8306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    2.6843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6777    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6777    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1648    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
  4 11  2  0  0  0  0
 12 13  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 15 23  1  0  0  0  0
 18 23  2  0  0  0  0
 14 22  1  0  0  0  0
 12 14  1  0  0  0  0
  2 12  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 24 29  2  0  0  0  0
  3 24  1  0  0  0  0
  7 30  1  0  0  0  0
M  END
>  <Mol_ID> (2,082)
2086

>  <Formula> (2,082)
C21H16FN7O

>  <MolWeight> (2,082)
401.3964432

>  <Cat> (2,082)
S5818

>  <Name> (2,082)
acalisib (GS-9820)

>  <Synonyms> (2,082)
CAL-120

>  <Target> (2,082)
PI3K

>  <Form> (2,082)
Free Base

>  <CAS> (2,082)
870281-34-8

>  <URL> (2,082)
http://www.selleckchem.com/products/acalisib-gs-9820.html

$$$$

csChFnd80/04182514562D

 22 21  0  0  0  0  0  0  0  0999 V2000
    0.7000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    8.4871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    6.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,083)
2087

>  <Formula> (2,083)
C20H32O2

>  <MolWeight> (2,083)
304.46688

>  <Cat> (2,083)
S6185

>  <Name> (2,083)
Arachidonic acid

>  <Synonyms> (2,083)
Arachidonate

>  <Target> (2,083)
Anti-infection,Immunology & Inflammation related

>  <Form> (2,083)
free base

>  <CAS> (2,083)
506-32-1

>  <URL> (2,083)
http://www.selleck.cn/products/arachidonic-acid.html

$$$$

csChFnd80/04182514562D

 16 16  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4262    3.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8416    2.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5111    2.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9111    0.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    4.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0540    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8402    3.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    5.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7554    2.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3554    0.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2665    0.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,084)
2088

>  <Formula> (2,084)
C15H24O

>  <MolWeight> (2,084)
220.35046

>  <Cat> (2,084)
S6202

>  <Name> (2,084)
Butylated hydroxytoluene

>  <Synonyms> (2,084)
dibutylhydroxytoluene, Dibutylated hydroxytoluene, AO-29, BHT

>  <Target> (2,084)
Others

>  <Form> (2,084)
free base

>  <CAS> (2,084)
128-37-0

>  <URL> (2,084)
http://www.selleck.cn/products/butylated-hydroxytoluene.html

$$$$

csChFnd80/04182514562D

  8  7  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
M  END
>  <Mol_ID> (2,085)
2089

>  <Formula> (2,085)
C5H8O3

>  <MolWeight> (2,085)
116.11522

>  <Cat> (2,085)
S6207

>  <Name> (2,085)
Levulinic acid

>  <Synonyms> (2,085)
4-oxopentanoic acid, ¦Â-Acetylpropionic acid, 3-Acetopropionic acid, ¦Ã-ketovaleric acid

>  <Target> (2,085)
Others

>  <Form> (2,085)
free base

>  <CAS> (2,085)
123-76-2

>  <URL> (2,085)
http://www.selleck.cn/products/levulinic-acid.html

$$$$

csChFnd80/04182514562D

  7  5  0  0  0  0  0  0  0  0999 V2000
    4.8476    1.3796    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,086)
2090

>  <Formula> (2,086)
C3H5NaO3

>  <MolWeight> (2,086)
112.05977

>  <Cat> (2,086)
S6010

>  <Name> (2,086)
Sodium L-lactate

>  <Synonyms> (2,086)
N/A

>  <Target> (2,086)
Others

>  <Form> (2,086)
free base

>  <CAS> (2,086)
867-56-1

>  <URL> (2,086)
http://www.selleck.cn/products/sodium-l-lactate.html

$$$$

csChFnd80/04182514562D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6  9  1  0  0  0  0
M  END
>  <Mol_ID> (2,087)
2091

>  <Formula> (2,087)
C6H5NO2

>  <MolWeight> (2,087)
123.1094

>  <Cat> (2,087)
S6014

>  <Name> (2,087)
Isonicotinic acid

>  <Synonyms> (2,087)
Isoniazid, 4-pyridinecarboxylic acid, p-pyridinecarboxylic acid, 4-Picolinic acid

>  <Target> (2,087)
Others

>  <Form> (2,087)
free base

>  <CAS> (2,087)
55-22-1

>  <URL> (2,087)
http://www.selleck.cn/products/isonicotinic-acid.html

$$$$

csChFnd80/04182514562D

 24 24  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.4953    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0648    4.1906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6400    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8443    2.0953    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0703    5.5906    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    3.5047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6291    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0540    1.3906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2854    6.2859    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8606    6.2953    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4194    2.1047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2151    4.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6237    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4951    5.5812    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2908    7.6858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6454    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660    7.6952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2043    1.4094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7103    6.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4897    4.1812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4357    6.3047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7157    7.6765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9200    5.5718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  5  2  1  6  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  1  0  0  0
  7 13  1  1  0  0  0
  7 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  6  0  0  0
 10 16  1  0  0  0  0
 10 17  1  1  0  0  0
 11 18  1  1  0  0  0
 12 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  6  0  0  0
 16 22  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,088)
2092

>  <Formula> (2,088)
C12H22O11

>  <MolWeight> (2,088)
342.29648

>  <Cat> (2,088)
S6047

>  <Name> (2,088)
Lactose

>  <Synonyms> (2,088)
N/A

>  <Target> (2,088)
Others

>  <Form> (2,088)
free base

>  <CAS> (2,088)
63-42-3

>  <URL> (2,088)
http://www.selleck.cn/products/lactose.html

$$$$

csChFnd80/04182514562D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.8090    3.7858    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8090    2.3673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3952    3.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5105    5.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3859    2.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5092    1.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1551    5.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9241    5.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9133    0.9343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7172    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7743    4.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7341    2.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8995    3.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1742    4.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1090    4.9982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1090    1.1549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 16  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 17  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  5  1  0  0  0  0
  4  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (2,089)
2093

>  <Formula> (2,089)
C15H24

>  <MolWeight> (2,089)
204.35106

>  <Cat> (2,089)
S6058

>  <Name> (2,089)
¦Â-Caryophyllene

>  <Synonyms> (2,089)
N/A

>  <Target> (2,089)
Immunology & Inflammation related

>  <Form> (2,089)
free base

>  <CAS> (2,089)
87-44-5

>  <URL> (2,089)
http://www.selleck.cn/products/caryophyllene.html

$$$$

csChFnd80/04182514562D

 35 37  0  0  0  0  0  0  0  0999 V2000
    7.2678    2.7959    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2678    4.2104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4892    2.1008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0501    2.1008    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0501    4.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4892    4.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2678    5.6104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6927    2.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4892    0.7008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    2.7959    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0501    0.7008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513    4.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0501    6.3104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6932    4.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4892    6.3104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9051    2.0957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2782    0.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7030    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361    2.1008    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6361    4.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9057    4.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208    2.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361    0.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208    4.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361    6.3104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1188    4.2092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9057    6.3088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    2.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2165    4.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2165    6.3104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2678    1.3959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    1.3959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7085    2.3839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 33  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  4 11  1  1  0  0  0
  5 12  2  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  2  0  0  0  0
  8 16  1  0  0  0  0
  8 14  2  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  1  0  0  0
 12 20  1  0  0  0  0
 14 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  1  0  0  0
 20 24  1  0  0  0  0
 20 25  2  0  0  0  0
 21 26  1  0  0  0  0
 21 27  2  0  0  0  0
 22 28  1  0  0  0  0
 22 24  2  0  0  0  0
 24 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (2,090)
2094

>  <Formula> (2,090)
C22H26N2O9

>  <MolWeight> (2,090)
462.44984

>  <Cat> (2,090)
S6068

>  <Name> (2,090)
Doxycycline monohydrate

>  <Synonyms> (2,090)
N/A

>  <Target> (2,090)
Antibiotics

>  <Form> (2,090)
monohydrate

>  <CAS> (2,090)
17086-28-1

>  <URL> (2,090)
http://www.selleck.cn/products/doxycycline-monohydrate.html

$$$$

csChFnd80/04182514562D

  9  8  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
M  END
>  <Mol_ID> (2,091)
2095

>  <Formula> (2,091)
C4H4O5

>  <MolWeight> (2,091)
132.07156

>  <Cat> (2,091)
S6112

>  <Name> (2,091)
Oxalacetic acid

>  <Synonyms> (2,091)
Oxaloacetic acid, 2-Oxosuccinic acid, Ketosuccinic acid

>  <Target> (2,091)
Acetyl-CoA carboxylase

>  <Form> (2,091)
free base

>  <CAS> (2,091)
328-42-7

>  <URL> (2,091)
http://www.selleck.cn/products/oxalacetic-acid.html

$$$$

csChFnd80/04182514562D

 15 14  0  0  0  0  0  0  0  0999 V2000
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (2,092)
2096

>  <Formula> (2,092)
C13H26O2

>  <MolWeight> (2,092)
214.34434

>  <Cat> (2,092)
S6113

>  <Name> (2,092)
Tridecanoic acid

>  <Synonyms> (2,092)
Tridecylic acid

>  <Target> (2,092)
Others

>  <Form> (2,092)
free base

>  <CAS> (2,092)
638-53-9

>  <URL> (2,092)
http://www.selleck.cn/products/tridecanoic-acid.html

$$$$

csChFnd80/04182514562D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.2000    2.2786    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2725    1.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2725    3.1785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0294    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5880    1.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,093)
2097

>  <Formula> (2,093)
C10H18O

>  <MolWeight> (2,093)
154.24932

>  <Cat> (2,093)
S6118

>  <Name> (2,093)
Terpinen-4-ol

>  <Synonyms> (2,093)
N/A

>  <Target> (2,093)
Fungal

>  <Form> (2,093)
free base

>  <CAS> (2,093)
562-74-3

>  <URL> (2,093)
http://www.selleck.cn/products/terpinen-4-ol.html

$$$$

csChFnd80/04182514562D

 17 16  0  0  0  0  0  0  0  0999 V2000
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (2,094)
2098

>  <Formula> (2,094)
C15H30O2

>  <MolWeight> (2,094)
242.3975

>  <Cat> (2,094)
S6234

>  <Name> (2,094)
Pentadecanoic acid

>  <Synonyms> (2,094)
N/A

>  <Target> (2,094)
Others

>  <Form> (2,094)
free base

>  <CAS> (2,094)
1002-84-2

>  <URL> (2,094)
http://www.selleck.cn/products/pentadecanoic-acid.html

$$$$

csChFnd80/04182514562D

  8  7  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
M  END
>  <Mol_ID> (2,095)
2099

>  <Formula> (2,095)
C5H8O3

>  <MolWeight> (2,095)
116.11522

>  <Cat> (2,095)
S6243

>  <Name> (2,095)
Ethyl pyruvate

>  <Synonyms> (2,095)
CTI-01

>  <Target> (2,095)
Anti-infection,Immunology & Inflammation related

>  <Form> (2,095)
free base

>  <CAS> (2,095)
617-35-6

>  <URL> (2,095)
http://www.selleck.cn/products/ethyl-pyruvate.html

$$$$

csChFnd80/04182514562D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4248    2.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4260    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    4.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010    3.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    1.4004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    1.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8493    2.0993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (2,096)
2100

>  <Formula> (2,096)
C6H5NO2

>  <MolWeight> (2,096)
123.1094

>  <Cat> (2,096)
S6249

>  <Name> (2,096)
Picolinic acid (PCL 016)

>  <Synonyms> (2,096)
N/A

>  <Target> (2,096)
Immunology & Inflammation related

>  <Form> (2,096)
free base

>  <CAS> (2,096)
98-98-6

>  <URL> (2,096)
http://www.selleck.cn/products/picolinic-acid-pcl-016.html

$$$$

csChFnd80/04182514562D

 16 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  6  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  1  0  0  0
 13 15  1  0  0  0  0
  4 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,097)
2101

>  <Formula> (2,097)
C8H15NO6

>  <MolWeight> (2,097)
221.2078

>  <Cat> (2,097)
S6257

>  <Name> (2,097)
N-Acetylglucosamine

>  <Synonyms> (2,097)
GlcNAc

>  <Target> (2,097)
Others

>  <Form> (2,097)
free base

>  <CAS> (2,097)
7512-17-6

>  <URL> (2,097)
http://www.selleck.cn/products/n-acetylglucosamine.html

$$$$

csChFnd80/04182514562D

 21 20  0  0  0  0  0  0  0  0999 V2000
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,098)
2102

>  <Formula> (2,098)
C15H26O6

>  <MolWeight> (2,098)
302.36334

>  <Cat> (2,098)
S6263

>  <Name> (2,098)
Glycerol Tributyrate

>  <Synonyms> (2,098)
Tributyrin

>  <Target> (2,098)
Others

>  <Form> (2,098)
free base

>  <CAS> (2,098)
60-01-5

>  <URL> (2,098)
http://www.selleck.cn/products/glycerol-tributyrate.html

$$$$

csChFnd80/04182514562D

  5  4  0  0  0  0  0  0  0  0999 V2000
    1.2131    0.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4193    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    2.0899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6324    0.6988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (2,099)
2103

>  <Formula> (2,099)
C2H4O3

>  <MolWeight> (2,099)
76.05136

>  <Cat> (2,099)
S6272

>  <Name> (2,099)
Glycolic acid

>  <Synonyms> (2,099)
dicarbonous acid, hydroxyacetic acid, hydroacetic acid

>  <Target> (2,099)
Tyrosinase

>  <Form> (2,099)
free base

>  <CAS> (2,099)
79-14-1

>  <URL> (2,099)
http://www.selleck.cn/products/glycolic-acid.html

$$$$

csChFnd80/04182514562D

 10  9  0  0  0  0  0  0  0  0999 V2000
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,100)
2104

>  <Formula> (2,100)
C8H16O2

>  <MolWeight> (2,100)
144.21144

>  <Cat> (2,100)
S6296

>  <Name> (2,100)
Octanoic acid

>  <Synonyms> (2,100)
caprylic acid

>  <Target> (2,100)
Others

>  <Form> (2,100)
free base

>  <CAS> (2,100)
124-07-2

>  <URL> (2,100)
http://www.selleck.cn/products/octanoic-acid.html

$$$$

csChFnd80/04182514562D

 38 43  0  0  0  0  0  0  0  0999 V2000
    4.6406    7.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    6.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    5.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    6.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    7.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    8.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3970    6.0932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2199    7.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3970    8.3584    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    8.6258    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    7.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    8.4953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    6.5335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2674    4.9109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2042    3.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5736    4.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062    5.4931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5103    3.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0777    1.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3839    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8165    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8798    3.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6199    7.2258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3199    6.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6199    4.8010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7199    6.0134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4199    4.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8199    4.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5199    3.5885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8199    2.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5199    1.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9199    1.1636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6199    2.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9199    3.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3207    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 15  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
  8 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
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M  END
>  <Mol_ID> (2,101)
2105

>  <Formula> (2,101)
C25H23FN8O2S2

>  <MolWeight> (2,101)
550.6309232

>  <Cat> (2,101)
S7564

>  <Name> (2,101)
SAR125844

>  <Synonyms> (2,101)
N/A

>  <Target> (2,101)
c-Met

>  <Form> (2,101)
free base

>  <CAS> (2,101)
1116743-46-4

>  <URL> (2,101)
http://www.selleck.cn/products/sar125844.html

$$$$

csChFnd80/04182514562D

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  4  7  1  0  0  0  0
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M  END
>  <Mol_ID> (2,102)
2106

>  <Formula> (2,102)
C21H19ClNO4+

>  <MolWeight> (2,102)
384.83286

>  <Cat> (2,102)
S1292

>  <Name> (2,102)
Chelerythrine Chloride (NSC 646662)

>  <Synonyms> (2,102)
Broussonpapyrine chloride

>  <Target> (2,102)
PKC

>  <Form> (2,102)
Chloride

>  <CAS> (2,102)
3895-92-9

>  <URL> (2,102)
http://www.selleck.cn/products/Chelerythrine-chloride.html

$$$$

csChFnd80/04182514562D

 22 22  0  0  0  0  0  0  0  0999 V2000
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 12 20  1  1  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
M  END
>  <Mol_ID> (2,103)
2107

>  <Formula> (2,103)
C16H24N2O4

>  <MolWeight> (2,103)
308.37276

>  <Cat> (2,103)
S1591

>  <Name> (2,103)
Bestatin (NK421)

>  <Synonyms> (2,103)
Ubenimex,NK421

>  <Target> (2,103)
Immunology & Inflammation related

>  <Form> (2,103)
Free Base

>  <CAS> (2,103)
58970-76-6

>  <URL> (2,103)
http://www.selleck.cn/products/Ubenimex(Bestatin).html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (2,104)
2108

>  <Formula> (2,104)
C22H26O4

>  <MolWeight> (2,104)
354.43944

>  <Cat> (2,104)
S2072

>  <Name> (2,104)
Seratrodast(AA-2414)

>  <Synonyms> (2,104)
ABT-001

>  <Target> (2,104)
Prostaglandin Receptor

>  <Form> (2,104)
Free Base

>  <CAS> (2,104)
112665-43-7

>  <URL> (2,104)
http://www.selleck.cn/products/seratrodast.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (2,105)
2109

>  <Formula> (2,105)
C26H31Cl2N7O3

>  <MolWeight> (2,105)
560.47544

>  <Cat> (2,105)
S2183

>  <Name> (2,105)
Infigratinib (BGJ398)

>  <Synonyms> (2,105)
NVP-BGJ398

>  <Target> (2,105)
FGFR

>  <Form> (2,105)
Free Base

>  <CAS> (2,105)
872511-34-7

>  <URL> (2,105)
http://www.selleck.cn/products/bgj398-nvp-bgj398.html

$$$$

csChFnd80/04182514562D

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    7.2746    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8539    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3933    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7933    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4933    7.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7933    8.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3933    8.4098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6933    7.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
  2 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 12  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 16 27  2  0  0  0  0
  5 28  1  1  0  0  0
 11 29  1  6  0  0  0
 12 30  1  1  0  0  0
  9 31  1  1  0  0  0
 10 32  1  6  0  0  0
M  END
>  <Mol_ID> (2,106)
2110

>  <Formula> (2,106)
C26H33NO2

>  <MolWeight> (2,106)
391.54572

>  <Cat> (2,106)
S2246

>  <Name> (2,106)
Abiraterone Acetate (CB7630)

>  <Synonyms> (2,106)
CB7630, CB-7630

>  <Target> (2,106)
Androgen Receptor,P450 (e.g. CYP17)

>  <Form> (2,106)
Acetate

>  <CAS> (2,106)
154229-18-2

>  <URL> (2,106)
http://www.selleck.cn/products/Abiraterone-Acetate-CB7630.html

$$$$

csChFnd80/04182514562D

 23 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.8608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    1.1282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    3.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9716    2.4071    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5410    3.6861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7181    4.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3258    4.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7945    1.2745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1868    1.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7562    2.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9333    3.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0097    0.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4020    0.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9715    1.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1486    2.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2270    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5008    5.1070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 11  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 14 22  1  0  0  0  0
 17 23  2  0  0  0  0
M  END
>  <Mol_ID> (2,107)
2111

>  <Formula> (2,107)
C19H17N3O

>  <MolWeight> (2,107)
303.35778

>  <Cat> (2,107)
S2382

>  <Name> (2,107)
Evodiamine

>  <Synonyms> (2,107)
Isoevodiamine

>  <Target> (2,107)
NF-¦ÊB

>  <Form> (2,107)
Free Base

>  <CAS> (2,107)
518-17-2

>  <URL> (2,107)
http://www.selleck.cn/products/Evodiamine(Isoevodiamine).html

$$$$

csChFnd80/04182514562D

 46 52  0  0  0  0  0  0  0  0999 V2000
    1.2124   10.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.9976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249   12.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   13.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   11.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   12.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1978    2.4377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5501    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7626    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9750    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9750    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7626    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5501    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1832    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5562   10.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5562    9.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7686    8.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9811    9.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9811   10.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7686   11.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1935    8.4705    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4059    9.1705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4059   10.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1935   11.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6142    8.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3480   11.2681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3480   12.6681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7061    8.6309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  3  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 33  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 37  1  0  0  0  0
 39 32  1  1  0  0  0
 40 43  1  0  0  0  0
 33 44  1  0  0  0  0
 44 45  1  0  0  0  0
 46 34  1  0  0  0  0
 46  4  1  0  0  0  0
M  END
>  <Mol_ID> (2,108)
2112

>  <Formula> (2,108)
C38H42N2O6

>  <MolWeight> (2,108)
622.74988

>  <Cat> (2,108)
S2403

>  <Name> (2,108)
Tetrandrine (NSC-77037)

>  <Synonyms> (2,108)
Fanchinine, d-Tetrandrine

>  <Target> (2,108)
Calcium Channel

>  <Form> (2,108)
Free Base

>  <CAS> (2,108)
518-34-3

>  <URL> (2,108)
http://www.selleck.cn/products/Tetrandrine-Fanchinine.html

$$$$

csChFnd80/04182514562D

 29 31  0  0  0  0  0  0  0  0999 V2000
   15.4000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8000    7.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5001    6.0622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8001    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4002    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7001    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7002    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3002    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6002    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3002    1.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2002    2.4248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4002    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0002    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2000    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    6.0621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  6  1  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 29 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
>  <Mol_ID> (2,109)
2113

>  <Formula> (2,109)
C24H29N3O2

>  <MolWeight> (2,109)
391.50596

>  <Cat> (2,109)
S2799

>  <Name> (2,109)
Daporinad

>  <Synonyms> (2,109)
FK866, APO866

>  <Target> (2,109)
Autophagy,NAMPT,Transferase

>  <Form> (2,109)
Free Base

>  <CAS> (2,109)
658084-64-1

>  <URL> (2,109)
http://www.selleck.cn/products/apo866-fk866.html

$$$$

csChFnd80/04182514562D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7049    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.8976    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.8951    6.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.1976    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,110)
2114

>  <Formula> (2,110)
C13H8Cl2N2O4

>  <MolWeight> (2,110)
327.11962

>  <Cat> (2,110)
S3030

>  <Name> (2,110)
Niclosamide (BAY2353)

>  <Synonyms> (2,110)
Niclocide, NSC 178296

>  <Target> (2,110)
Autophagy,STAT

>  <Form> (2,110)
Free Base

>  <CAS> (2,110)
50-65-7

>  <URL> (2,110)
http://www.selleck.cn/products/niclosamide-niclocide.html

$$$$

csChFnd80/04182514562D

 35 36  0  0  0  0  0  0  0  0999 V2000
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3000    5.1193    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.9000    5.1193    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 33  2  0  0  0  0
M  END
>  <Mol_ID> (2,111)
2115

>  <Formula> (2,111)
C28H34Cl2F2N2O

>  <MolWeight> (2,111)
523.4851664

>  <Cat> (2,111)
S5796

>  <Name> (2,111)
Vanoxerine dihydrochloride

>  <Synonyms> (2,111)
GBR-12909

>  <Target> (2,111)
Dopamine Receptor

>  <Form> (2,111)
dihydrochloride

>  <CAS> (2,111)
67469-78-7

>  <URL> (2,111)
http://www.selleck.cn/products/vanoxerine-dihydrochloride.html

$$$$

csChFnd80/04182514562D

 20 19  0  0  0  0  0  0  0  0999 V2000
    3.5150    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7274    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9398    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9465    4.1961    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.3648    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3648    5.5847    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.5904    3.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5904    2.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3679    1.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7962    4.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0119    3.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2227    4.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4360    3.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0119    2.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7962    5.5847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5150    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3025    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0610    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  4 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  2  0  0  0  0
 12 17  2  0  0  0  0
  1 18  2  0  0  0  0
  1 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,112)
2116

>  <Formula> (2,112)
C13H11Cl2NaO4

>  <MolWeight> (2,112)
325.11981

>  <Cat> (2,112)
S5847

>  <Name> (2,112)
Ethacrynate Sodium

>  <Synonyms> (2,112)
ethacrynic acid sodium

>  <Target> (2,112)
Proton Pump

>  <Form> (2,112)
Sodium

>  <CAS> (2,112)
6500-81-8

>  <URL> (2,112)
http://www.selleck.cn/products/ethacrynate-sodium.html

$$$$

csChFnd80/04182514562D

 26 27  0  0  0  0  0  0  0  0999 V2000
    5.9590    2.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5610    2.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3505    0.9586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9280    3.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0851    1.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6587    3.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1903    0.1728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7092    0.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2907    2.9811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7070    0.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2805    3.1730    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6754    1.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2564    3.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8046    1.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3782    4.2435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6203    3.6555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8660    5.3295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5984    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.3859    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1735    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9611    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7486    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9611    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  1  0  0  0
 11 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 15 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
>  <Mol_ID> (2,113)
2117

>  <Formula> (2,113)
C18H23N3O5

>  <MolWeight> (2,113)
361.39232

>  <Cat> (2,113)
S5848

>  <Name> (2,113)
Frovatriptan Succinate

>  <Synonyms> (2,113)
SB 209509 Succinate,VML 251 Succinate

>  <Target> (2,113)
5-HT Receptor

>  <Form> (2,113)
Succinate

>  <CAS> (2,113)
158930-09-7

>  <URL> (2,113)
http://www.selleck.cn/products/frovatriptan-succinate.html

$$$$

csChFnd80/04182514562D

 26 29  0  0  0  0  0  0  0  0999 V2000
    2.4236    1.7051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4236    3.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7917    1.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2281    1.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7171    3.5806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1935    3.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5769    2.4988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2680    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9762    2.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6862    3.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0762    3.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7787    4.9453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1763    4.9453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0775    6.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8769    6.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7769    7.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1766    7.3719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8765    8.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2764    8.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1764    9.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2764   11.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3764    9.7966    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  5  7  1  0  0  0  0
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  7 11  1  0  0  0  0
  9 10  1  0  0  0  0
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 24 25  2  0  0  0  0
M  END
>  <Mol_ID> (2,114)
2118

>  <Formula> (2,114)
C19H22ClN5O

>  <MolWeight> (2,114)
371.86388

>  <Cat> (2,114)
S5857

>  <Name> (2,114)
Trazodone

>  <Synonyms> (2,114)
AF-1161

>  <Target> (2,114)
5-HT Receptor

>  <Form> (2,114)
Free Base

>  <CAS> (2,114)
19794-93-5

>  <URL> (2,114)
http://www.selleck.cn/products/trazodone.html

$$$$

csChFnd80/04182514562D

 19 21  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
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  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
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  4 10  2  0  0  0  0
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 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  2  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,115)
2119

>  <Formula> (2,115)
C14H12O5

>  <MolWeight> (2,115)
260.24208

>  <Cat> (2,115)
S5887

>  <Name> (2,115)
Khellin

>  <Synonyms> (2,115)
Amicardine, Corafurone, Methafrone, Kelourin, Rykellin, Visammin, Ammispasmin, Ammivisnagen, Gynokhellan, Interkellin, Interkhellin, Amikellin, Ammipuran, Benecardin, Deltoside, Kelicorin, Khelangin, Khellamine, Khellanals, Khellinorm, Medekellin

>  <Target> (2,115)
Anti-infection

>  <Form> (2,115)
Free Base

>  <CAS> (2,115)
82-02-0

>  <URL> (2,115)
http://www.selleck.cn/products/khellin.html

$$$$

csChFnd80/04182514562D

 22 24  0  0  0  0  0  0  0  0999 V2000
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    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  5  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
 14 15  1  0  0  0  0
  3 10  1  0  0  0  0
  8 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
  8 17  1  0  0  0  0
M  END
>  <Mol_ID> (2,116)
2120

>  <Formula> (2,116)
C16H20N4O2

>  <MolWeight> (2,116)
300.3556

>  <Cat> (2,116)
S5932

>  <Name> (2,116)
BIA 10-2474

>  <Synonyms> (2,116)
N/A

>  <Target> (2,116)
FAAH

>  <Form> (2,116)
Free Base

>  <CAS> (2,116)
1233855-46-3

>  <URL> (2,116)
http://www.selleck.cn/products/bia-10-2474.html

$$$$

csChFnd80/04182514562D

 30 33  0  0  0  0  0  0  0  0999 V2000
    8.3552    3.6588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5456    2.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9462    3.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7527    3.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5456    1.5715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9699    6.0632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7809    5.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9651    2.9647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.4110    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9931    6.4264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
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  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
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 20 23  1  0  0  0  0
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 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  2  0  0  0  0
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 25 29  1  0  0  0  0
 25 26  2  0  0  0  0
 27 28  1  0  0  0  0
  2 30  1  6  0  0  0
M  END
>  <Mol_ID> (2,117)
2121

>  <Formula> (2,117)
C14H14N8O4S3

>  <MolWeight> (2,117)
454.50716

>  <Cat> (2,117)
S5936

>  <Name> (2,117)
Cefazolin

>  <Synonyms> (2,117)
Cephazolin

>  <Target> (2,117)
Antibiotics,Bacterial

>  <Form> (2,117)
Free Base

>  <CAS> (2,117)
25953-19-9

>  <URL> (2,117)
http://www.selleck.cn/products/cefazolin.html

$$$$

csChFnd80/04182514562D

 31 33  0  0  0  0  0  0  0  0999 V2000
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   12.0065    1.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9998    4.7470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  2  4  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  9  8  1  1  0  0  0
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 10 11  1  0  0  0  0
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  9 15  1  0  0  0  0
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 17 22  2  0  0  0  0
  7 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 27 28  1  0  0  0  0
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  5 30  1  0  0  0  0
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M  END
>  <Mol_ID> (2,118)
2122

>  <Formula> (2,118)
C24H28N2O5

>  <MolWeight> (2,118)
424.48952

>  <Cat> (2,118)
S5938

>  <Name> (2,118)
Benazepril

>  <Synonyms> (2,118)
N/A

>  <Target> (2,118)
RAAS

>  <Form> (2,118)
Free Base

>  <CAS> (2,118)
86541-75-5

>  <URL> (2,118)
http://www.selleck.cn/products/benazepril.html

$$$$

csChFnd80/04182514562D

 23 24  0  0  0  0  0  0  0  0999 V2000
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  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
>  <Mol_ID> (2,119)
2123

>  <Formula> (2,119)
C16H21Cl2N3O2

>  <MolWeight> (2,119)
358.26284

>  <Cat> (2,119)
S5939

>  <Name> (2,119)
Bendamustine (SDX105)

>  <Synonyms> (2,119)
SDX105

>  <Target> (2,119)
Others

>  <Form> (2,119)
Free Base

>  <CAS> (2,119)
16506-27-7

>  <URL> (2,119)
http://www.selleck.cn/products/bendamustine.html

$$$$

csChFnd80/04182514562D

 27 29  0  0  0  0  0  0  0  0999 V2000
   10.5000    2.4249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1000    2.4249    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  6  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  2 15  1  0  0  0  0
 21  2  1  0  0  0  0
  2 14  1  0  0  0  0
 11  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  4  2  0  0  0  0
  7  5  1  0  0  0  0
 25  5  2  0  0  0  0
  6 23  1  0  0  0  0
  8  6  2  0  0  0  0
 17  6  1  0  0  0  0
 24  7  2  0  0  0  0
 19  9  2  0  0  0  0
 18 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 19  1  0  0  0  0
 20 16  1  0  0  0  0
 16 18  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
>  <Mol_ID> (2,120)
2124

>  <Formula> (2,120)
C21H25ClN2O3

>  <MolWeight> (2,120)
388.8878

>  <Cat> (2,120)
S5940

>  <Name> (2,120)
Bepotastine

>  <Synonyms> (2,120)
N/A

>  <Target> (2,120)
COVID-19,Histamine Receptor

>  <Form> (2,120)
Free Base

>  <CAS> (2,120)
125602-71-3

>  <URL> (2,120)
http://www.selleck.cn/products/bepotastine.html

$$$$

csChFnd80/04182514562D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6119    5.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2119    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,121)
2125

>  <Formula> (2,121)
C23H27N

>  <MolWeight> (2,121)
317.46718

>  <Cat> (2,121)
S5944

>  <Name> (2,121)
Butenafine

>  <Synonyms> (2,121)
N/A

>  <Target> (2,121)
Fungal

>  <Form> (2,121)
Free Base

>  <CAS> (2,121)
101828-21-1

>  <URL> (2,121)
http://www.selleck.cn/products/butenafine.html

$$$$

csChFnd80/04182514562D

 25 27  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,122)
2126

>  <Formula> (2,122)
C20H22ClN3O

>  <MolWeight> (2,122)
355.86118

>  <Cat> (2,122)
S5948

>  <Name> (2,122)
Amodiaquine

>  <Synonyms> (2,122)
N/A

>  <Target> (2,122)
DNA/RNA Synthesis,Parasite

>  <Form> (2,122)
Free Base

>  <CAS> (2,122)
86-42-0

>  <URL> (2,122)
http://www.selleck.cn/products/amodiaquine.html

$$$$

csChFnd80/04182514562D

  4  3  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
M  END
>  <Mol_ID> (2,123)
2127

>  <Formula> (2,123)
C2H7NS

>  <MolWeight> (2,123)
77.14868

>  <Cat> (2,123)
S6402

>  <Name> (2,123)
2-Aminoethanethiol

>  <Synonyms> (2,123)
cysteamine, ¦Â-Mercaptoethylamine, 2-Mercaptoethylamine, Decarboxycysteine, Thioethanolamine, Mercaptamine

>  <Target> (2,123)
Others

>  <Form> (2,123)
Free Base

>  <CAS> (2,123)
60-23-1

>  <URL> (2,123)
http://www.selleck.cn/products/2-aminoethanethiol.html

$$$$

csChFnd80/04182514562D

 13 13  0  0  0  0  0  0  0  0999 V2000
    5.6000    1.3950    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9998    1.3950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.7996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916    2.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5084    0.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7127    0.1603    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    7.6873    2.5858    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0916    2.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1084    0.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,124)
2128

>  <Formula> (2,124)
C7H7ClNNaO2S

>  <MolWeight> (2,124)
227.64375

>  <Cat> (2,124)
S6403

>  <Name> (2,124)
Chloramine-T

>  <Synonyms> (2,124)
N/A

>  <Target> (2,124)
Others

>  <Form> (2,124)
Free Base

>  <CAS> (2,124)
127-65-1

>  <URL> (2,124)
http://www.selleck.cn/products/chloramine-t.html

$$$$

csChFnd80/04182514562D

 16 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5746    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9746    0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5402    1.1580    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  7 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <Mol_ID> (2,125)
2129

>  <Formula> (2,125)
C12H19Cl2NO

>  <MolWeight> (2,125)
264.19136

>  <Cat> (2,125)
S6407

>  <Name> (2,125)
Tulobuterol hydrochloride

>  <Synonyms> (2,125)
N/A

>  <Target> (2,125)
Androgen Receptor

>  <Form> (2,125)
hydrochloride

>  <CAS> (2,125)
56776-01-3

>  <URL> (2,125)
http://www.selleck.cn/products/tulobuterol-hydrochloride.html

$$$$

csChFnd80/04182514562D

 24 24  0  0  0  0  0  0  0  0999 V2000
    8.5043    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3029    0.7020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7058    0.7020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3029    2.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0880    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7058    2.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9206    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5043    2.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8866    0.7020    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.1221    0.7020    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.6134    3.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3952    3.8541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6515    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8866    2.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3572    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1221    2.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4431    0.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6515    2.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5656    0.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3572    2.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0087    0.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,126)
2130

>  <Formula> (2,126)
C21H45N3

>  <MolWeight> (2,126)
339.6021

>  <Cat> (2,126)
S6408

>  <Name> (2,126)
Hexetidine

>  <Synonyms> (2,126)
N/A

>  <Target> (2,126)
Fungal

>  <Form> (2,126)
Free Base

>  <CAS> (2,126)
141-94-6

>  <URL> (2,126)
http://www.selleck.cn/products/hexetidine.html

$$$$

csChFnd80/04182514562D

 22 22  0  0  0  0  0  0  0  0999 V2000
    4.8774    3.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6517    4.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8774    2.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0956    4.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4183    3.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6522    1.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3072    3.4994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4183    2.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2186    4.1839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5199    4.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    1.3778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7321    3.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5199    5.5996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9445    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1568    3.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3692    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5816    3.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5816    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3692    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3692    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1569    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,127)
2131

>  <Formula> (2,127)
C18H27NO3

>  <MolWeight> (2,127)
305.41188

>  <Cat> (2,127)
S6409

>  <Name> (2,127)
Zucapsaicin

>  <Synonyms> (2,127)
N/A

>  <Target> (2,127)
TRP Channel

>  <Form> (2,127)
Free Base

>  <CAS> (2,127)
25775-90-0

>  <URL> (2,127)
http://www.selleck.cn/products/zucapsaicin.html

$$$$

csChFnd80/04182514562D

 23 26  0  0  0  0  0  0  0  0999 V2000
    3.7531    4.5643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5843    3.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1758    5.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351    2.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2072    4.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7698    2.2991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9842    3.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5431    6.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2279    2.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6820    2.2344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9659    7.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4875    5.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0103    2.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0525    2.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0713    0.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3331    7.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8547    5.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3197    0.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0952    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2775    6.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6447    7.1036    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 22  2  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,128)
2132

>  <Formula> (2,128)
C19H20ClN3

>  <MolWeight> (2,128)
325.8352

>  <Cat> (2,128)
S6410

>  <Name> (2,128)
Clemizole

>  <Synonyms> (2,128)
N/A

>  <Target> (2,128)
Dopamine Receptor,TRP Channel

>  <Form> (2,128)
Free Base

>  <CAS> (2,128)
442-52-4

>  <URL> (2,128)
http://www.selleck.cn/products/clemizole.html

$$$$

csChFnd80/04182514562D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.1556    3.5315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3234    2.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5555    3.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3253    4.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7574    1.0413    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.2539    2.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031    4.2023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8216    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1270    0.7516    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.6620    2.3219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3682    3.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3693    1.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7854    3.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7864    1.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4650    2.3352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,129)
2133

>  <Formula> (2,129)
C9H14N4O3

>  <MolWeight> (2,129)
226.23246

>  <Cat> (2,129)
S6411

>  <Name> (2,129)
Nimorazole

>  <Synonyms> (2,129)
N/A

>  <Target> (2,129)
Bacterial

>  <Form> (2,129)
Free Base

>  <CAS> (2,129)
6506-37-2

>  <URL> (2,129)
http://www.selleck.cn/products/nimorazole.html

$$$$

csChFnd80/04182514562D

 31 34  0  0  0  0  0  0  0  0999 V2000
    4.8361    6.2779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6402    6.9683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0653    8.3698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0653    6.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6402    8.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    9.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4318    6.2706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453   11.1717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371   10.4741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2701    2.1003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    6.2895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536   10.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4825    2.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4620   12.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4620   11.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4825    4.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    4.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6743   13.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4318    4.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2359    6.9611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8870   11.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2701    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2199    4.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6744   10.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8868   12.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6952    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6743   14.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4827    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6952    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  7  2  1  0  0  0  0
  3  4  2  0  0  0  0
  6  3  1  0  0  0  0
 12  4  1  0  0  0  0
  5  6  2  0  0  0  0
  9  6  1  0  0  0  0
 20  7  1  0  0  0  0
 21  7  1  0  0  0  0
  8  9  1  0  0  0  0
 13  8  2  0  0  0  0
 10 14  1  0  0  0  0
 23 10  2  0  0  0  0
 11 25  1  0  0  0  0
 11 24  1  0  0  0  0
 18 12  1  0  0  0  0
 16 13  1  0  0  0  0
 14 17  1  0  0  0  0
 28 14  2  0  0  0  0
 15 16  2  0  0  0  0
 19 15  1  0  0  0  0
 26 16  1  0  0  0  0
 17 18  1  0  0  0  0
 29 19  1  0  0  0  0
 19 27  2  0  0  0  0
 24 20  1  0  0  0  0
 25 21  1  0  0  0  0
 22 26  2  0  0  0  0
 27 22  1  0  0  0  0
 23 30  1  0  0  0  0
 31 28  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
>  <Mol_ID> (2,130)
2134

>  <Formula> (2,130)
C23H26N6O2

>  <MolWeight> (2,130)
418.49154

>  <Cat> (2,130)
S6414

>  <Name> (2,130)
Apilimod (STA-5326)

>  <Synonyms> (2,130)
STA-5326

>  <Target> (2,130)
Interleukins,PIKfyve

>  <Form> (2,130)
Free Base

>  <CAS> (2,130)
541550-19-0

>  <URL> (2,130)
http://www.selleck.cn/products/apilimod.html

$$$$

csChFnd80/04182514562D

 38 41  0  0  0  0  0  0  0  0999 V2000
   13.6467    6.6420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3947    8.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3396    7.8607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1190    8.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2754    6.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2258    5.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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193620-69-8

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 31 20  1  0  0  0  0
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M  END
>  <Mol_ID> (2,139)
2143

>  <Formula> (2,139)
C25H36N6O4S

>  <MolWeight> (2,139)
516.65614

>  <Cat> (2,139)
S6433

>  <Name> (2,139)
Udenafil

>  <Synonyms> (2,139)
N/A

>  <Target> (2,139)
PDE

>  <Form> (2,139)
Free Base

>  <CAS> (2,139)
268203-93-6

>  <URL> (2,139)
http://www.selleck.cn/products/udenafil.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (2,140)
2144

>  <Formula> (2,140)
C20H22N2S

>  <MolWeight> (2,140)
322.46708

>  <Cat> (2,140)
S6435

>  <Name> (2,140)
Mequitazine

>  <Synonyms> (2,140)
LM-209

>  <Target> (2,140)
Histamine Receptor

>  <Form> (2,140)
Free Base

>  <CAS> (2,140)
29216-28-2

>  <URL> (2,140)
http://www.selleck.cn/products/mequitazine.html

$$$$

csChFnd80/04182514562D

 30 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,141)
2145

>  <Formula> (2,141)
C21H13F3N2O4

>  <MolWeight> (2,141)
414.3341296

>  <Cat> (2,141)
S6439

>  <Name> (2,141)
Talniflumate

>  <Synonyms> (2,141)
MSI-1995

>  <Target> (2,141)
Chloride Channel,Immunology & Inflammation related

>  <Form> (2,141)
Free Base

>  <CAS> (2,141)
66898-62-2

>  <URL> (2,141)
http://www.selleck.cn/products/talniflumate.html

$$$$

csChFnd80/04182514562D

 19 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,142)
2146

>  <Formula> (2,142)
C13H9Cl3N2O

>  <MolWeight> (2,142)
315.58236

>  <Cat> (2,142)
S6444

>  <Name> (2,142)
Triclocarban

>  <Synonyms> (2,142)
N/A

>  <Target> (2,142)
Bacterial

>  <Form> (2,142)
Free Base

>  <CAS> (2,142)
101-20-2

>  <URL> (2,142)
http://www.selleck.cn/products/triclocarban.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (2,143)
2147

>  <Formula> (2,143)
C23H32N6O6S2

>  <MolWeight> (2,143)
552.66678

>  <Cat> (2,143)
S6452

>  <Name> (2,143)
Delavirdine mesylate

>  <Synonyms> (2,143)
U 90152 mesylate

>  <Target> (2,143)
Reverse Transcriptase

>  <Form> (2,143)
mesylate

>  <CAS> (2,143)
147221-93-0

>  <URL> (2,143)
http://www.selleck.cn/products/delavirdine.html

$$$$

csChFnd80/04182514562D

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    5.7919    7.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0042    7.7558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 13 18  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 22  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 26  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 28  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,144)
2148

>  <Formula> (2,144)
C19H18O9

>  <MolWeight> (2,144)
390.34082

>  <Cat> (2,144)
S6453

>  <Name> (2,144)
Bicyclol

>  <Synonyms> (2,144)
SY-801

>  <Target> (2,144)
HBV

>  <Form> (2,144)
Free Base

>  <CAS> (2,144)
118159-48-1

>  <URL> (2,144)
http://www.selleck.cn/products/bicyclol.html

$$$$

csChFnd80/04182514562D

 24 23  0  0  0  0  0  0  0  0999 V2000
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,145)
2149

>  <Formula> (2,145)
C22H32O2

>  <MolWeight> (2,145)
328.48828

>  <Cat> (2,145)
S6454

>  <Name> (2,145)
Docosahexaenoic Acid

>  <Synonyms> (2,145)
DHA, Cervonic acid, Doconexent

>  <Target> (2,145)
Others

>  <Form> (2,145)
Free Base

>  <CAS> (2,145)
6217-54-5

>  <URL> (2,145)
http://www.selleck.cn/products/docosahexaenoic-acid.html

$$$$

csChFnd80/04182514562D

 19 20  0  0  0  0  0  0  0  0999 V2000
   10.5562    1.3189    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.3396    0.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5490    2.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0258    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3391    3.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9352    0.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
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 10 11  2  0  0  0  0
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 12 13  1  0  0  0  0
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 15 17  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,146)
2150

>  <Formula> (2,146)
C10H13N3O5S

>  <MolWeight> (2,146)
287.29232

>  <Cat> (2,146)
S6459

>  <Name> (2,146)
Nifurtimox

>  <Synonyms> (2,146)
BAY-2502

>  <Target> (2,146)
Anti-infection

>  <Form> (2,146)
Free Base

>  <CAS> (2,146)
23256-30-6

>  <URL> (2,146)
http://www.selleck.cn/products/nifurtimox.html

$$$$

csChFnd80/04182514562D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.6336    2.1241    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.0330    2.1241    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3339    0.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4225    2.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2443    2.8234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2621    0.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4051    0.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    2.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.8233    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   11.0980    2.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.9769    2.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7533    0.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1993    2.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9805    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1993    0.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 15 17  1  0  0  0  0
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 18 20  1  0  0  0  0
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 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (2,147)
2151

>  <Formula> (2,147)
C21H20Cl2O3

>  <MolWeight> (2,147)
391.2877

>  <Cat> (2,147)
S6461

>  <Name> (2,147)
Permethrin

>  <Synonyms> (2,147)
NRDC-143

>  <Target> (2,147)
Anti-infection

>  <Form> (2,147)
Free Base

>  <CAS> (2,147)
52645-53-1

>  <URL> (2,147)
http://www.selleck.cn/products/permethrin.html

$$$$

csChFnd80/04182514562D

 20 22  0  0  0  0  0  0  0  0999 V2000
    6.1812    1.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  4  5  1  0  0  0  0
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  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  5  9  2  0  0  0  0
  4  6  2  0  0  0  0
 10 11  2  0  0  0  0
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  8 10  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 13 18  2  0  0  0  0
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 15 20  1  0  0  0  0
  2 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,148)
2152

>  <Formula> (2,148)
C14H7Cl2NO3

>  <MolWeight> (2,148)
308.11628

>  <Cat> (2,148)
S6465

>  <Name> (2,148)
Tafamidis

>  <Synonyms> (2,148)
N/A

>  <Target> (2,148)
5-HT Receptor

>  <Form> (2,148)
Free Base

>  <CAS> (2,148)
594839-88-0

>  <URL> (2,148)
http://www.selleck.cn/products/tafamidis.html

$$$$

csChFnd80/04182514562D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.7896    3.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3901    3.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5620    5.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3122    2.0790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5620    6.9530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3493    4.8425    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  1 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,149)
2153

>  <Formula> (2,149)
C13H13F2N6O4P

>  <MolWeight> (2,149)
386.2506874

>  <Cat> (2,149)
S6467

>  <Name> (2,149)
Fosfluconazole

>  <Synonyms> (2,149)
N/A

>  <Target> (2,149)
Fungal

>  <Form> (2,149)
Free Base

>  <CAS> (2,149)
194798-83-9

>  <URL> (2,149)
http://www.selleck.cn/products/fosfluconazole.html

$$$$

csChFnd80/04182514562D

 33 35  0  0  0  0  0  0  0  0999 V2000
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  2 32  1  6  0  0  0
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  3  8  1  1  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
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  8 13  1  0  0  0  0
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 27 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
>  <Mol_ID> (2,150)
2154

>  <Formula> (2,150)
C24H34N2O5

>  <MolWeight> (2,150)
430.53716

>  <Cat> (2,150)
S6468

>  <Name> (2,150)
Trandolapril

>  <Synonyms> (2,150)
RU44570

>  <Target> (2,150)
ACE,RAAS

>  <Form> (2,150)
Free Base

>  <CAS> (2,150)
87679-37-6

>  <URL> (2,150)
http://www.selleck.cn/products/trandolapril.html

$$$$

csChFnd80/04182514562D

 24 26  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
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  3  8  1  0  0  0  0
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 17 20  1  0  0  0  0
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 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,151)
2155

>  <Formula> (2,151)
C20H24N2OS

>  <MolWeight> (2,151)
340.48236

>  <Cat> (2,151)
S6471

>  <Name> (2,151)
Lucanthone

>  <Synonyms> (2,151)
N/A

>  <Target> (2,151)
Autophagy

>  <Form> (2,151)
Free Base

>  <CAS> (2,151)
479-50-5

>  <URL> (2,151)
http://www.selleck.cn/products/lucanthone.html

$$$$

csChFnd80/04182514562D

 23 24  0  0  0  0  0  0  0  0999 V2000
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 10 11  2  0  0  0  0
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 21 22  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,152)
2156

>  <Formula> (2,152)
C17H21ClN2O2S

>  <MolWeight> (2,152)
352.87884

>  <Cat> (2,152)
S6472

>  <Name> (2,152)
Tinoridine hydrochloride

>  <Synonyms> (2,152)
Y-3642 HCl

>  <Target> (2,152)
Immunology & Inflammation related

>  <Form> (2,152)
hydrochloride

>  <CAS> (2,152)
25913-34-2

>  <URL> (2,152)
http://www.selleck.cn/products/tinoridine-hydrochloride.html

$$$$

csChFnd80/04182514562D

 22 21  0  0  0  0  0  0  0  0999 V2000
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,153)
2157

>  <Formula> (2,153)
C20H30O2

>  <MolWeight> (2,153)
302.451

>  <Cat> (2,153)
S6476

>  <Name> (2,153)
Eicosapentaenoic Acid

>  <Target> (2,153)
Immunology & Inflammation related

>  <Form> (2,153)
Free Base

>  <CAS> (2,153)
10417-94-4

>  <URL> (2,153)
http://www.selleck.cn/products/eicosapentaenoic-acid.html

$$$$

csChFnd80/04182514562D

 30 33  0  0  0  0  0  0  0  0999 V2000
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    7.2320    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6527    4.1927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  1  0  0  0  0
 10 14  2  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 18  1  0  0  0  0
 20 22  1  0  0  0  0
 13 23  2  0  0  0  0
 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 13  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (2,154)
2158

>  <Formula> (2,154)
C18H12ClF3N4O4

>  <MolWeight> (2,154)
440.7604896

>  <Cat> (2,154)
S1553

>  <Name> (2,154)
Delafloxacin (ABT-492)

>  <Synonyms> (2,154)
RX-3341J, WQ-3034

>  <Target> (2,154)
Anti-infection

>  <Form> (2,154)
free base

>  <CAS> (2,154)
189279-58-1, 339591-82-1 (sodium salt)

>  <URL> (2,154)
http://www.selleck.cn/products/ABT-492.html

$$$$

csChFnd80/04182514562D

 24 26  0  0  0  0  0  0  0  0999 V2000
    5.4213    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4213    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6338    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8462    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8462    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6338    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6338    7.6854    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2131    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0049    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0149    6.5802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7675    5.9446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9865    4.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2669    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
 12 14  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 16 24  1  6  0  0  0
M  END
>  <Mol_ID> (2,155)
2159

>  <Formula> (2,155)
C14H14ClFN8

>  <MolWeight> (2,155)
348.7659632

>  <Cat> (2,155)
S2162

>  <Name> (2,155)
AZD1480

>  <Synonyms> (2,155)
N/A

>  <Target> (2,155)
JAK

>  <Form> (2,155)
free base

>  <CAS> (2,155)
935666-88-9

>  <URL> (2,155)
http://www.selleck.cn/products/AZD1480.html

$$$$

csChFnd80/04182514562D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
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  3  7  2  0  0  0  0
  5  8  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (2,156)
2160

>  <Formula> (2,156)
C5H7N3

>  <MolWeight> (2,156)
109.12918

>  <Cat> (2,156)
S4622

>  <Name> (2,156)
3,4-Diaminopyridine

>  <Synonyms> (2,156)
Amifampridine, pyridine-3,4-diamine

>  <Target> (2,156)
Others

>  <Form> (2,156)
free base

>  <CAS> (2,156)
54-96-6

>  <URL> (2,156)
http://www.selleck.cn/products/3-4-diaminopyridine.html

$$$$

csChFnd80/04182514562D

 41 46  0  0  0  0  0  0  0  0999 V2000
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 10  9  1  0  0  0  0
  4 10  1  0  0  0  0
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 15  7  1  6  0  0  0
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 21 29  1  0  0  0  0
  6 30  2  0  0  0  0
  5 31  1  0  0  0  0
 31 32  1  0  0  0  0
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 34 37  2  0  0  0  0
 10 38  2  0  0  0  0
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M  END
>  <Mol_ID> (2,157)
2161

>  <Formula> (2,157)
C27H23F2N3O7S

>  <MolWeight> (2,157)
571.5492264

>  <Cat> (2,157)
S5952

>  <Name> (2,157)
Baloxavir marboxil

>  <Synonyms> (2,157)
S-033188

>  <Target> (2,157)
Antiviral

>  <Form> (2,157)
free base

>  <CAS> (2,157)
1985606-14-1

>  <URL> (2,157)
http://www.selleck.cn/products/baloxavir-marboxil.html

$$$$

csChFnd80/04182514562D

 37 41  0  0  0  0  0  0  0  0999 V2000
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   19.5489    0.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,158)
2162

>  <Formula> (2,158)
C26H21F3N4O4

>  <MolWeight> (2,158)
510.4645496

>  <Cat> (2,158)
S6412

>  <Name> (2,158)
Altiratinib

>  <Synonyms> (2,158)
DCC-2701

>  <Target> (2,158)
c-Met,Tie-2,Trk receptor,VEGFR

>  <Form> (2,158)
free base

>  <CAS> (2,158)
1345847-93-9

>  <URL> (2,158)
http://www.selleck.cn/products/altiratinib.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (2,159)
2163

>  <Formula> (2,159)
C15H18N2O9

>  <MolWeight> (2,159)
370.31142

>  <Cat> (2,159)
S6484

>  <Name> (2,159)
uridine triacetate

>  <Synonyms> (2,159)
Vistonuridine, PN401

>  <Target> (2,159)
Others

>  <Form> (2,159)
triacetate

>  <CAS> (2,159)
4105-38-8

>  <URL> (2,159)
http://www.selleck.cn/products/uridine-triacetate.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (2,160)
2164

>  <Formula> (2,160)
C27H29F3O6S

>  <MolWeight> (2,160)
538.5757696

>  <Cat> (2,160)
S6487

>  <Name> (2,160)
fluticasone furoate

>  <Synonyms> (2,160)
GW685698

>  <Target> (2,160)
Adrenergic Receptor

>  <Form> (2,160)
free base

>  <CAS> (2,160)
397864-44-7

>  <URL> (2,160)
http://www.selleck.cn/products/fluticasone-furoate.html

$$$$

csChFnd80/04182514562D

 29 31  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,161)
2165

>  <Formula> (2,161)
C17H11ClF3N5O3

>  <MolWeight> (2,161)
425.7491496

>  <Cat> (2,161)
S6492

>  <Name> (2,161)
Doravirine (MK-1439)

>  <Synonyms> (2,161)
N/A

>  <Target> (2,161)
Reverse Transcriptase

>  <Form> (2,161)
free base

>  <CAS> (2,161)
1338225-97-0

>  <URL> (2,161)
http://www.selleck.cn/products/doravirine-mk-1439.html

$$$$

csChFnd80/04182514562D

 37 40  0  0  0  0  0  0  0  0999 V2000
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M  END
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2175

>  <Formula> (2,171)
C11H9Cl2N3O3S

>  <MolWeight> (2,171)
334.17846

>  <Cat> (2,171)
S6555

>  <Name> (2,171)
AZD2098

>  <Synonyms> (2,171)
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>  <Target> (2,171)
CCR

>  <Form> (2,171)
free base

>  <CAS> (2,171)
566203-88-1

>  <URL> (2,171)
http://www.selleck.cn/products/azd2098.html

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2176

>  <Formula> (2,172)
C25H35NO5S

>  <MolWeight> (2,172)
461.6141

>  <Cat> (2,172)
S6610

>  <Name> (2,172)
GSK2981278

>  <Synonyms> (2,172)
N/A

>  <Target> (2,172)
ROR

>  <Form> (2,172)
free base

>  <CAS> (2,172)
1474110-21-8

>  <URL> (2,172)
http://www.selleck.cn/products/gsk2981278.html

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>  <Mol_ID> (2,173)
2177

>  <Formula> (2,173)
C20H30N4O2

>  <MolWeight> (2,173)
358.4778

>  <Cat> (2,173)
S1024

>  <Name> (2,173)
LTI-291

>  <Synonyms> (2,173)
N/A

>  <Target> (2,173)
Others

>  <Form> (2,173)
Free Base

>  <CAS> (2,173)
1919820-28-2

>  <URL> (2,173)
http://www.selleck.cn/products/lti-291.html

$$$$
P505-15.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (2,174)
2178

>  <Formula> (2,174)
C19H24ClN9O

>  <MolWeight> (2,174)
429.90656

>  <Cat> (2,174)
S8032

>  <Name> (2,174)
PRT062607 (P505-15) HCl

>  <Synonyms> (2,174)
BIIB057, PRT-2607

>  <Target> (2,174)
FAK,FLT3,Mixed Lineage Kinase,PAK,Pyk2,Src,Syk

>  <Form> (2,174)
Hydrochloride

>  <CAS> (2,174)
1370261-97-4

>  <URL> (2,174)
http://selleckchem.com/products/prt062607-p505-15-hcl.html

$$$$
p276-00.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (2,175)
2179

>  <Formula> (2,175)
C21H21Cl2NO5

>  <MolWeight> (2,175)
438.30114

>  <Cat> (2,175)
S8058

>  <Name> (2,175)
Riviciclib hydrochloride (P276-00)

>  <Synonyms> (2,175)
N/A

>  <Target> (2,175)
Apoptosis related,CDK

>  <Form> (2,175)
hydrochloride

>  <CAS> (2,175)
920113-03-7

>  <URL> (2,175)
http://selleckchem.com/products/p276-00.html

$$$$
DEPEN (penicillamine).cdx
csChFnd80/04182514562D

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Penicillamine

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Dimethyl Cysteine

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52-67-5

>  <URL> (2,176)
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$$$$
pim inhibitor I(SMI-4a).cdx
csChFnd80/04182514562D

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SMI-4a

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TCS PIM-1 4a

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Pim

>  <Form> (2,177)
free base

>  <CAS> (2,177)
438190-29-5

>  <URL> (2,177)
http://selleckchem.com/products/smi-4a.html

$$$$
AG 18.cdx
csChFnd80/04182514562D

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EGFR

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free base

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118409-57-7

>  <URL> (2,178)
http://selleckchem.com/products/ag-18-tyrphostin-23.html

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Agerafenib (RXDX-105)

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CEP-32496

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c-Kit,c-RET,CSF-1R,PDGFR,Raf

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free base

>  <CAS> (2,179)
1188910-76-0

>  <URL> (2,179)
http://selleckchem.com/products/cep-32496.html

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csChFnd80/04182514562D

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Potassium Channel

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>  <CAS> (2,180)
1260141-27-2

>  <URL> (2,180)
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GW0742

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N/A

>  <Target> (2,181)
PPAR

>  <Form> (2,181)
free base

>  <CAS> (2,181)
317318-84-6

>  <URL> (2,181)
http://selleckchem.com/products/gw0742.html

$$$$
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csChFnd80/04182514562D

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>  <Name> (2,182)
PRX-08066 Maleic acid

>  <Synonyms> (2,182)
N/A

>  <Target> (2,182)
5-HT Receptor

>  <Form> (2,182)
Maleate

>  <CAS> (2,182)
866206-55-5

>  <URL> (2,182)
http://selleckchem.com/products/prx-08066.html

$$$$
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C21H25ClN6O2

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>  <Name> (2,183)
Capivasertib (AZD5363)

>  <Synonyms> (2,183)
N/A

>  <Target> (2,183)
Akt

>  <Form> (2,183)
free base

>  <CAS> (2,183)
1143532-39-1

>  <URL> (2,183)
http://selleckchem.com/products/azd5363.html

$$$$
AG-1296.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (2,184)
2188

>  <Formula> (2,184)
C16H14N2O2

>  <MolWeight> (2,184)
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>  <Cat> (2,184)
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>  <Name> (2,184)
Tyrphostin AG 1296

>  <Synonyms> (2,184)
AG 1296

>  <Target> (2,184)
Apoptosis related,c-Kit,FGFR,PDGFR

>  <Form> (2,184)
free base

>  <CAS> (2,184)
146535-11-7

>  <URL> (2,184)
http://selleckchem.com/products/tyrphostin-ag-1296-ag-1296.html

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>  <Mol_ID> (2,185)
2189

>  <Formula> (2,185)
C45H50ClN7O7S

>  <MolWeight> (2,185)
868.4392

>  <Cat> (2,185)
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>  <Name> (2,185)
Venetoclax (ABT-199)

>  <Synonyms> (2,185)
GDC-0199

>  <Target> (2,185)
Autophagy,Bcl-2

>  <Form> (2,185)
free base

>  <CAS> (2,185)
1257044-40-8

>  <URL> (2,185)
http://selleckchem.com/products/abt-199.html

$$$$
Empagliflozin (BI10773).cdx
csChFnd80/04182514562D

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>  <Mol_ID> (2,186)
2190

>  <Formula> (2,186)
C23H27ClO7

>  <MolWeight> (2,186)
450.90928

>  <Cat> (2,186)
S8022

>  <Name> (2,186)
Empagliflozin (BI 10773)

>  <Synonyms> (2,186)
N/A

>  <Target> (2,186)
SGLT

>  <Form> (2,186)
free base

>  <CAS> (2,186)
864070-44-0

>  <URL> (2,186)
http://selleckchem.com/products/empagliflozin-bi10773.html

$$$$
Tariquidar.cdx
csChFnd80/04182514562D

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2191

>  <Formula> (2,187)
C38H38N4O6

>  <MolWeight> (2,187)
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>  <Cat> (2,187)
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>  <Name> (2,187)
Tariquidar (XR9576)

>  <Synonyms> (2,187)
XR9576

>  <Target> (2,187)
P-gp

>  <Form> (2,187)
free base

>  <CAS> (2,187)
206873-63-4

>  <URL> (2,187)
http://selleckchem.com/products/tariquidar.html

$$$$
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2192

>  <Formula> (2,188)
C19H20Br2N6O4S

>  <MolWeight> (2,188)
588.2729

>  <Cat> (2,188)
S8051

>  <Name> (2,188)
Macitentan?(ACT 064992)

>  <Synonyms> (2,188)
ACT 064992

>  <Target> (2,188)
Endothelin Receptor

>  <Form> (2,188)
free base

>  <CAS> (2,188)
441798-33-0

>  <URL> (2,188)
http://selleckchem.com/products/macitentan.html

$$$$
GSK3787.cdx
csChFnd80/04182514562D

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2193

>  <Formula> (2,189)
C15H12ClF3N2O3S

>  <MolWeight> (2,189)
392.7805896

>  <Cat> (2,189)
S8025

>  <Name> (2,189)
GSK3787

>  <Synonyms> (2,189)
N/A

>  <Target> (2,189)
PPAR

>  <Form> (2,189)
free base

>  <CAS> (2,189)
188591-46-0

>  <URL> (2,189)
http://selleckchem.com/products/gsk3787.html

$$$$
GDC-0349.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (2,190)
2194

>  <Formula> (2,190)
C24H32N6O3

>  <MolWeight> (2,190)
452.54928

>  <Cat> (2,190)
S8040

>  <Name> (2,190)
GDC-0349

>  <Synonyms> (2,190)
RG-7603

>  <Target> (2,190)
mTOR

>  <Form> (2,190)
free base

>  <CAS> (2,190)
1207360-89-1

>  <URL> (2,190)
http://selleckchem.com/products/gdc-0349.html

$$$$

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>  <Mol_ID> (2,191)
2195

>  <Formula> (2,191)
C20H19N5Na2O6

>  <MolWeight> (2,191)
471.3743

>  <Cat> (2,191)
S1135

>  <Name> (2,191)
Pemetrexed (LY-231514) disodium

>  <Synonyms> (2,191)
LY-231514 disodium

>  <Target> (2,191)
Apoptosis related,Autophagy,DHFR,DNA/RNA Synthesis,Thymidylate Synthase

>  <Form> (2,191)
Disodium salt

>  <CAS> (2,191)
150399-23-8

>  <URL> (2,191)
http://selleckchem.com/products/Pemetrexed-disodium.html

$$$$
Gemcitabine hydrochloride.cdx
csChFnd80/04182514562D

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    2.3467    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7180    0.2400    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6542    1.2810    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2782    5.7665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2686    2.9573    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 13 14  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
  3 18  1  0  0  0  0
 12 13  1  1  0  0  0
  9  6  1  1  0  0  0
 11 15  1  6  0  0  0
M  END
>  <Mol_ID> (2,192)
2196

>  <Formula> (2,192)
C9H12ClF2N3O4

>  <MolWeight> (2,192)
299.6590864

>  <Cat> (2,192)
S1149

>  <Name> (2,192)
Gemcitabine (LY-188011) HCl

>  <Synonyms> (2,192)
NSC 613327,LY-188011 HCl

>  <Target> (2,192)
Autophagy,DNA/RNA Synthesis,Nucleoside Analog/Antimetabolite

>  <Form> (2,192)
Hydrochloride

>  <CAS> (2,192)
122111-03-9

>  <URL> (2,192)
http://selleckchem.com/products/Gemcitabine-Hydrochloride(Gemzar).html

$$$$
S1037.cdx
csChFnd80/04182514562D

 31 31  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4612    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8860    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0985    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (2,193)
2197

>  <Formula> (2,193)
C25H52NO4P

>  <MolWeight> (2,193)
461.658441

>  <Cat> (2,193)
S1037

>  <Name> (2,193)
Perifosine (KRX-0401)

>  <Synonyms> (2,193)
NSC639966, D21266

>  <Target> (2,193)
Akt

>  <Form> (2,193)
free base

>  <CAS> (2,193)
157716-52-4

>  <URL> (2,193)
http://selleckchem.com/products/Perifosine.html

$$$$
Pamidronate Disodium.cdx
csChFnd80/04182514562D

 15 12  0  0  0  0  0  0  0  0999 V2000
    3.7772    1.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1772    1.5748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    2.9748    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    2.5647    2.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2124    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    1.2124    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0726    0.8501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896    3.6748    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5647    3.6748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    4.3748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2886    2.1874    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.8886    2.1874    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  2  0  0  0  0
M  END
>  <Mol_ID> (2,194)
2198

>  <Formula> (2,194)
C3H9NNa2O7P2

>  <MolWeight> (2,194)
279.033122

>  <Cat> (2,194)
S1311

>  <Name> (2,194)
Pamidronate Disodium

>  <Synonyms> (2,194)
CGP 23339AE

>  <Target> (2,194)
Others

>  <Form> (2,194)
Disodium salt

>  <CAS> (2,194)
57248-88-1

>  <URL> (2,194)
http://selleckchem.com/products/Pamidronate-Disodium.html

$$$$
Gabapentin hcl.cdx
csChFnd80/04182514562D

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    2.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    3.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896    4.5623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5689    4.5599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    1.7377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1395    0.3854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3080    2.4150    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,195)
2199

>  <Formula> (2,195)
C9H18ClNO2

>  <MolWeight> (2,195)
207.69772

>  <Cat> (2,195)
S1338

>  <Name> (2,195)
Gabapentin HCl

>  <Synonyms> (2,195)
Neurontin HCl

>  <Target> (2,195)
GABA Receptor

>  <Form> (2,195)
Hydrochloride

>  <CAS> (2,195)
60142-95-2

>  <URL> (2,195)
http://selleckchem.com/products/Gabapentin.html

$$$$
Galanthamine hydrobromide.cdx
csChFnd80/04182514562D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.1927    4.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    5.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    5.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3927    4.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    2.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    2.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5621    4.4562    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7085    5.8486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4295    6.4180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6947    3.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9737    4.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1200    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9874    6.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    6.5858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3946    6.1626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    1.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2621    3.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2621    1.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5450    1.3779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7634    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6984    2.2839    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9  2  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  1  1  0  0  0
  6 17  1  0  0  0  0
  7 18  1  6  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,196)
2200

>  <Formula> (2,196)
C17H22BrNO3

>  <MolWeight> (2,196)
368.26548

>  <Cat> (2,196)
S1339

>  <Name> (2,196)
Galanthamine HBr

>  <Synonyms> (2,196)
N/A

>  <Target> (2,196)
AChR,ADC Cytotoxin

>  <Form> (2,196)
Hydrobromide

>  <CAS> (2,196)
1953-04-4

>  <URL> (2,196)
http://selleckchem.com/products/Galanthamine-hydrobromide.html

$$$$
Granisetron Hydrochloride.cdx
csChFnd80/04182514562D

 24 26  0  0  0  0  0  0  0  0999 V2000
    0.9899    4.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    5.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    6.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    7.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    7.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5164    4.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6044    5.2444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1027    6.5514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8625    7.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5894    2.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4193    2.2103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8325    2.3368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0025    3.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7025    1.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0569    2.2390    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.4030    1.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7031    3.0966    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3486    2.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9155    2.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6945    3.5913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8083    4.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1030    0.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6854    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  3  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 18 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 18  1  0  0  0  0
 21 22  1  0  0  0  0
 17 23  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,197)
2201

>  <Formula> (2,197)
C18H25ClN4O

>  <MolWeight> (2,197)
348.8703

>  <Cat> (2,197)
S1345

>  <Name> (2,197)
Granisetron HCl

>  <Synonyms> (2,197)
N/A

>  <Target> (2,197)
5-HT Receptor

>  <Form> (2,197)
Hydrochloride

>  <CAS> (2,197)
107007-99-8

>  <URL> (2,197)
http://selleckchem.com/products/Granisetron-Hydrochloride.html

$$$$
Dorzolamide HCL.cdx
csChFnd80/04182514562D

 20 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.0124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9646    1.4798    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    3.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.4076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    2.6124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5826    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106    0.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5570    2.4534    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  1  0  0  0  0
  2 17  1  1  0  0  0
  3 18  2  0  0  0  0
  3 19  2  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,198)
2202

>  <Formula> (2,198)
C10H17ClN2O4S3

>  <MolWeight> (2,198)
360.90098

>  <Cat> (2,198)
S1375

>  <Name> (2,198)
Dorzolamide HCl

>  <Synonyms> (2,198)
MK-507 (L-671152) HCl

>  <Target> (2,198)
Carbonic Anhydrase

>  <Form> (2,198)
Hydrochloride

>  <CAS> (2,198)
130693-82-2

>  <URL> (2,198)
http://selleckchem.com/products/Dorzolamide-HCL.html

$$$$
Mizoribine.cdx
csChFnd80/04182514562D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.1414    3.2474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7891    3.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0266    2.4356    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9077    1.3476    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2147    1.8493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2256    4.1254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6334    2.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5466    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3847    1.0895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5779    3.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3404    4.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4594    6.0252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1524    5.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0779    2.4606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7337    5.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3670    6.2533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4935    3.8401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  1  0  0  0
  3  7  1  1  0  0  0
  7  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  6  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  6  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
>  <Mol_ID> (2,199)
2203

>  <Formula> (2,199)
C9H13N3O6

>  <MolWeight> (2,199)
259.21602

>  <Cat> (2,199)
S1384

>  <Name> (2,199)
Mizoribine

>  <Synonyms> (2,199)
Bredinin, NSC 289637,HE 69

>  <Target> (2,199)
DNA/RNA Synthesis,HCV

>  <Form> (2,199)
free base

>  <CAS> (2,199)
50924-49-7

>  <URL> (2,199)
http://selleckchem.com/products/Mizoribine.html

$$$$
Varenicline tartrate.cdx
csChFnd80/04182514562D

 26 28  0  0  0  0  0  0  0  0999 V2000
   11.9597    2.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1721    3.1637    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7515    3.1612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9597    1.0685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3804    2.4661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5886    3.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7968    2.4661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1721    4.5588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3804    1.0709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5886    4.5588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6875    1.5303    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3846    1.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9829    2.2843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2659    2.8430    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6875    4.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5515    2.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9952    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3055    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1859    3.4352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7906    3.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1923    2.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9894    0.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9935    4.4714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5983    4.3567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7970    1.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  6  0  0  0
  5  9  1  6  0  0  0
  6 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 11 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 12  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,200)
2204

>  <Formula> (2,200)
C17H19N3O6

>  <MolWeight> (2,200)
361.34926

>  <Cat> (2,200)
S1440

>  <Name> (2,200)
Varenicline Tartrate (CP 526555-18)

>  <Synonyms> (2,200)
Chantix, Champix,CP 526555-18

>  <Target> (2,200)
AChR

>  <Form> (2,200)
Tartrate

>  <CAS> (2,200)
375815-87-5

>  <URL> (2,200)
http://selleckchem.com/products/Varenicline-tartrate.html

$$$$

csChFnd80/04182514562D

 36 38  0  0  0  0  0  0  0  0999 V2000
    6.0104    5.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6181    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4410    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8334    4.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4115   12.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2789   13.1357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326   11.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.5663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253   14.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9454   11.2413    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0449   15.2920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8166    9.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0955    8.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8799    7.9704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9493    7.0490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5799    6.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5257   10.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1940   10.8128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5660   11.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9030   12.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2749   12.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6906   12.8821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9434   13.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9817   14.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3739   14.3979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3082    9.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3082   10.5413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5205    8.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5205   11.2413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7330    9.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7330   10.5413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4727    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0727    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4727    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4727    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8726    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
 10 31  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 17  1  0  0  0  0
 13 15  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 32 35  2  0  0  0  0
 32 36  1  0  0  0  0
M  END
>  <Mol_ID> (2,201)
2205

>  <Formula> (2,201)
C25H33FN6O3S

>  <MolWeight> (2,201)
516.6313232

>  <Cat> (2,201)
S1494

>  <Name> (2,201)
Ralimetinib (LY2228820) dimesylate

>  <Synonyms> (2,201)
N/A

>  <Target> (2,201)
p38 MAPK

>  <Form> (2,201)
dimesylate

>  <CAS> (2,201)
862507-23-1

>  <URL> (2,201)
http://selleckchem.com/products/LY2228820.html

$$$$
ACEON (perindopril erbumine).cdx
csChFnd80/04182514562D

 33 33  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.1944    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    1.4944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.2871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.2871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2578    1.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7450    1.6226    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6818    2.6630    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9818    3.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6124    3.5843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1776    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5470    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4838    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0512    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9124    4.7968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5124    4.7968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6124    6.0092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7082    0.6890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0938    5.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3062    6.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8855    6.5670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0938    4.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3062    5.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  1  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 17  1  0  0  0  0
 19 24  1  6  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 17 27  1  1  0  0  0
 16 28  1  1  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
M  END
>  <Mol_ID> (2,202)
2206

>  <Formula> (2,202)
C23H43N3O5

>  <MolWeight> (2,202)
441.60462

>  <Cat> (2,202)
S1506

>  <Name> (2,202)
Perindopril Erbumine

>  <Synonyms> (2,202)
S9490-3

>  <Target> (2,202)
RAAS

>  <Form> (2,202)
t-Butylamine

>  <CAS> (2,202)
107133-36-8

>  <URL> (2,202)
http://selleckchem.com/products/Perindopril-Erbumine(Aceon).html

$$$$
Cidofovir .cdx
csChFnd80/04182514562D

 18 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.6578    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  1  7  1  0  0  0  0
  5  8  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
M  END
>  <Mol_ID> (2,203)
2207

>  <Formula> (2,203)
C8H14N3O6P

>  <MolWeight> (2,203)
279.187021

>  <Cat> (2,203)
S1516

>  <Name> (2,203)
Cidofovir

>  <Synonyms> (2,203)
HPMPC,Vistide,GS 0504

>  <Target> (2,203)
CMV,DNA/RNA Synthesis

>  <Form> (2,203)
Free Base

>  <CAS> (2,203)
113852-37-2

>  <URL> (2,203)
http://selleckchem.com/products/Cidofovir.html

$$$$
NEOPROFEN (ibuprofen lysine).cdx
csChFnd80/04182514562D

 25 24  0  0  0  0  0  0  0  0999 V2000
    3.6373   10.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    8.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    9.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706   10.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540   11.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    8.4854    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4955    9.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    8.4854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955   10.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    7.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9487    2.1024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1611    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3735    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5860    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7984    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0108    1.4024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9487    3.5073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5196    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 11 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 23  1  1  0  0  0
 16 24  1  0  0  0  0
 16 25  2  0  0  0  0
M  END
>  <Mol_ID> (2,204)
2208

>  <Formula> (2,204)
C19H32N2O4

>  <MolWeight> (2,204)
352.46838

>  <Cat> (2,204)
S1518

>  <Name> (2,204)
Ibuprofen Lysine

>  <Synonyms> (2,204)
N/A

>  <Target> (2,204)
COX

>  <Form> (2,204)
Lysine

>  <CAS> (2,204)
57469-77-9

>  <URL> (2,204)
http://selleckchem.com/products/Ibuprofen-Lysine(Motrin).html

$$$$

csChFnd80/04182514562D

 18 14  0  0  0  0  0  0  0  0999 V2000
    2.3279    4.0457    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    3.7367    2.8617    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9064    2.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1574    2.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3699    2.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5823    2.7207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3178    5.0357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    5.0213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6589    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    1.2700    3.1316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8267    1.2855    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.0778    0.6572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2722    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5111    1.7643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5727    3.9846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7797   11.3764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0236   11.3764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9016    1.6203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
  2 15  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (2,205)
2209

>  <Formula> (2,205)
C4H18NNaO10P2

>  <MolWeight> (2,205)
325.123712

>  <Cat> (2,205)
S1624

>  <Name> (2,205)
Alendronate sodium trihydrate

>  <Synonyms> (2,205)
G-704650, MK-217

>  <Target> (2,205)
Others

>  <Form> (2,205)
Sodium Salt

>  <CAS> (2,205)
121268-17-5

>  <URL> (2,205)
http://selleckchem.com/products/Alendronate-Sodium(Fosamax).html

$$$$
DEPOCYT (cytarabine).cdx
csChFnd80/04182514562D

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.6315    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6315    3.6555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8440    2.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8440    5.7555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4233    5.7531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2646    5.7531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4233    2.9579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1443    3.5274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075    2.4870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9075    1.2745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2769    1.5656    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8200    2.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3137    0.6321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3401    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  2  0  0  0  0
  5  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  9  2  1  1  0  0  0
 11 14  1  1  0  0  0
 13 15  1  1  0  0  0
 12 16  1  6  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (2,206)
2210

>  <Formula> (2,206)
C9H13N3O5

>  <MolWeight> (2,206)
243.21662

>  <Cat> (2,206)
S1648

>  <Name> (2,206)
Cytarabine (U-19920A)

>  <Synonyms> (2,206)
Cytarabin,Ara-C,Arabinofuranosyl Cytidine,Cytosine ¦Â-D-arabinofuranoside,Cytosine arabinoside,NSC 63878,NSC 287459,U-19920A

>  <Target> (2,206)
Apoptosis related,Autophagy,DNA/RNA Synthesis,Nucleoside Analog/Antimetabolite

>  <Form> (2,206)
free base

>  <CAS> (2,206)
147-94-4

>  <URL> (2,206)
http://selleckchem.com/products/Cytarabine(Cytosar-U).html

$$$$
Levamisole Hydrochloride.cdx
csChFnd80/04182514562D

 16 17  0  0  0  0  0  0  0  0999 V2000
    3.3322    3.9229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1551    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4866    3.2229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4866    4.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1551    5.0555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8181    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6410    3.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8181    5.0555    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    3.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    0.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    0.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    1.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    4.9129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9795    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  4  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  1 15  1  1  0  0  0
M  END
>  <Mol_ID> (2,207)
2211

>  <Formula> (2,207)
C11H13ClN2S

>  <MolWeight> (2,207)
240.75232

>  <Cat> (2,207)
S1939

>  <Name> (2,207)
Levamisole hydrochloride

>  <Synonyms> (2,207)
(-)-Tetramisole hydrochloride

>  <Target> (2,207)
Immunology & Inflammation related

>  <Form> (2,207)
Hydrochloride

>  <CAS> (2,207)
16595-80-5

>  <URL> (2,207)
http://selleckchem.com/products/Levamisole-Hydrochloride(Ergamisol).html

$$$$
NUTRESTORE (glutamine).cdx
csChFnd80/04182514562D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  2  0  0  0  0
  6  9  2  0  0  0  0
  5 10  1  1  0  0  0
M  END
>  <Mol_ID> (2,208)
2212

>  <Formula> (2,208)
C5H10N2O3

>  <MolWeight> (2,208)
146.1445

>  <Cat> (2,208)
S1749

>  <Name> (2,208)
L-Glutamine

>  <Synonyms> (2,208)
N/A

>  <Target> (2,208)
Others

>  <Form> (2,208)
free base

>  <CAS> (2,208)
56-85-9

>  <URL> (2,208)
http://selleckchem.com/products/Glutamine.html

$$$$
Tranexamic acid.cdx
csChFnd80/04182514562D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,209)
2213

>  <Formula> (2,209)
C8H15NO2

>  <MolWeight> (2,209)
157.2102

>  <Cat> (2,209)
S1875

>  <Name> (2,209)
Tranexamic Acid

>  <Synonyms> (2,209)
Transamin

>  <Target> (2,209)
Others

>  <Form> (2,209)
free base

>  <CAS> (2,209)
1197-18-8

>  <URL> (2,209)
http://selleckchem.com/products/tranexamic-acid-transamin.html

$$$$
OMNISCAN (gadodiamide).cdx
csChFnd80/04182514562D

 31 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,210)
2214

>  <Formula> (2,210)
C16H28GdN5O9

>  <MolWeight> (2,210)
591.67162

>  <Cat> (2,210)
S1751

>  <Name> (2,210)
Gadodiamide Hydrate

>  <Synonyms> (2,210)
N/A

>  <Target> (2,210)
Others

>  <Form> (2,210)
Hydrate

>  <CAS> (2,210)
122795-43-1

>  <URL> (2,210)
http://selleckchem.com/products/Gadodiamide(Omniscan).html

$$$$
PF-03084014.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (2,211)
2215

>  <Formula> (2,211)
C27H41F2N5O

>  <MolWeight> (2,211)
489.6441464

>  <Cat> (2,211)
S8018

>  <Name> (2,211)
Nirogacestat (PF-03084014)

>  <Synonyms> (2,211)
PF-3084014

>  <Target> (2,211)
Apoptosis related,Secretase

>  <Form> (2,211)
free base

>  <CAS> (2,211)
1290543-63-3

>  <URL> (2,211)
http://selleckchem.com/products/pf-03084014-pf-3084014.html

$$$$
BAY 1895344.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (2,212)
2216

>  <Formula> (2,212)
C20H22ClN7O

>  <MolWeight> (2,212)
411.88798

>  <Cat> (2,212)
S8666

>  <Name> (2,212)
Elimusertib (BAY-1895344) hydrochloride

>  <Synonyms> (2,212)
BAY-1895344 HCl

>  <Target> (2,212)
ATM/ATR

>  <Form> (2,212)
hydrochloride

>  <CAS> (2,212)
1876467-74-1(free base)

>  <URL> (2,212)
https://www.selleckchem.com/products/bay-1895344-hcl.html

$$$$
CBL0137(CBL-0137).cdx
csChFnd80/04182514562D

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  9  3  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
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 13  1  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
  4 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,213)
2217

>  <Formula> (2,213)
C21H25ClN2O2

>  <MolWeight> (2,213)
372.8884

>  <Cat> (2,213)
S8483

>  <Name> (2,213)
CBL0137 HCl

>  <Synonyms> (2,213)
CBLC137 HCl, Curaxin 137 HCl

>  <Target> (2,213)
NF-¦ÊB,p53

>  <Form> (2,213)
HCl

>  <CAS> (2,213)
1197397-89-9

>  <URL> (2,213)
http://selleckchem.com/products/cbl0137-cbl-0137.html

$$$$
ONC212.cdx
csChFnd80/04182514562D

 32 36  0  0  0  0  0  0  0  0999 V2000
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    1.2124    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.6157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.5157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5492    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4617    2.7282    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.8157    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.0617    0.3033    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 15  2  0  0  0  0
 20 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 20  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (2,214)
2218

>  <Formula> (2,214)
C24H23F3N4O

>  <MolWeight> (2,214)
440.4608296

>  <Cat> (2,214)
S8673

>  <Name> (2,214)
ONC212

>  <Synonyms> (2,214)
N/A

>  <Target> (2,214)
GPR

>  <Form> (2,214)
free base

>  <CAS> (2,214)
1807861-48-8

>  <URL> (2,214)
http://selleckchem.com/products/onc212.html

$$$$
192441-08-0.cdx
csChFnd80/04182514562D

 18 20  0  0  0  0  0  0  0  0999 V2000
    4.6337    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4227    2.1080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6337    2.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4223    0.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2051    0.2841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0596    2.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9617    4.7564    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2172    4.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6906    2.5212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6337    4.2057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2141    0.0058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4254    4.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0965    1.2589    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  6  1  2  0  0  0  0
  2  6  1  0  0  0  0
  5  2  2  0  0  0  0
  4  3  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  5  4  1  0  0  0  0
 15  5  1  0  0  0  0
 16  6  1  0  0  0  0
 10  7  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  2  0  0  0  0
 13  9  1  0  0  0  0
 11 12  1  0  0  0  0
 14 11  1  0  0  0  0
 12 17  1  0  0  0  0
 18 13  1  0  0  0  0
 14 13  2  0  0  0  0
 17 15  1  0  0  0  0
M  END
>  <Mol_ID> (2,215)
2219

>  <Formula> (2,215)
C10H8BrN5OS

>  <MolWeight> (2,215)
326.17242

>  <Cat> (2,215)
S8056

>  <Name> (2,215)
Lomeguatrib

>  <Synonyms> (2,215)
PaTrin-2

>  <Target> (2,215)
DNA alkylator

>  <Form> (2,215)
free base

>  <CAS> (2,215)
192441-08-0

>  <URL> (2,215)
http://selleckchem.com/products/lomeguatrib.html

$$$$
Bardoxolone Methyl.cdx
csChFnd80/04182514562D

 40 44  0  0  0  0  0  0  0  0999 V2000
    9.7022    7.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9157    8.0594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1271    7.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1251    5.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9136    5.2628    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9095    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6960    3.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4831    3.8629    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    3.1633    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2691    1.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0556    1.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8443    1.7683    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6308    1.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4189    1.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4164    3.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    3.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8475    3.1684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0598    3.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1310    3.1650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5260    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.5582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4831    2.4629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7007    4.5621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    6.6630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2066    0.4160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  9 10  1  0  0  0  0
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 17 18  1  0  0  0  0
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  8 21  1  0  0  0  0
 21 22  1  0  0  0  0
  5 22  1  0  0  0  0
  1 22  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
  5 23  1  1  0  0  0
 20 26  2  0  0  0  0
 14 27  2  0  0  0  0
 17 28  1  1  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
  2 31  1  0  0  0  0
  2 32  1  0  0  0  0
 33 34  3  0  0  0  0
 15 33  1  0  0  0  0
 25 35  1  0  0  0  0
  9 36  1  1  0  0  0
  8 37  1  6  0  0  0
 22 38  1  1  0  0  0
 21 39  1  1  0  0  0
 12 40  1  6  0  0  0
M  END
>  <Mol_ID> (2,216)
2220

>  <Formula> (2,216)
C32H43NO4

>  <MolWeight> (2,216)
505.68812

>  <Cat> (2,216)
S8078

>  <Name> (2,216)
Bardoxolone Methyl

>  <Synonyms> (2,216)
RTA 402, TP-155, NSC 713200, CDDO Methyl Ester, CDDO-Me

>  <Target> (2,216)
Apoptosis related,Autophagy,Ferroptosis,I¦ÊB/IKK,NF-¦ÊB,Nrf2

>  <Form> (2,216)
free base

>  <CAS> (2,216)
218600-53-4

>  <URL> (2,216)
http://selleckchem.com/products/bardoxolone-methyl.html

$$$$
Pacritinib (SB1518).cdx
csChFnd80/04182514562D

 35 39  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8951    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3233    1.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (2,217)
2221

>  <Formula> (2,217)
C28H32N4O3

>  <MolWeight> (2,217)
472.57868

>  <Cat> (2,217)
S8057

>  <Name> (2,217)
Pacritinib (SB1518)

>  <Synonyms> (2,217)
N/A

>  <Target> (2,217)
FLT3,JAK

>  <Form> (2,217)
free base

>  <CAS> (2,217)
937272-79-2

>  <URL> (2,217)
http://selleckchem.com/products/pacritinib-sb1518.html

$$$$
ASP3026   structure.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (2,218)
2222

>  <Formula> (2,218)
C29H40N8O3S

>  <MolWeight> (2,218)
580.7447

>  <Cat> (2,218)
S8054

>  <Name> (2,218)
ASP3026

>  <Synonyms> (2,218)
N/A

>  <Target> (2,218)
ALK

>  <Form> (2,218)
free base

>  <CAS> (2,218)
1097917-15-1

>  <URL> (2,218)
http://selleckchem.com/products/asp3026.html

$$$$
PU-H71.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (2,219)
2223

>  <Formula> (2,219)
C18H21IN6O2S

>  <MolWeight> (2,219)
512.36781

>  <Cat> (2,219)
S8039

>  <Name> (2,219)
Zelavespib (PU-H71)

>  <Synonyms> (2,219)
NSC 750424

>  <Target> (2,219)
HSP (HSP90)

>  <Form> (2,219)
free base

>  <CAS> (2,219)
873436-91-0

>  <URL> (2,219)
http://selleckchem.com/products/pu-h71.html

$$$$
Biapenem.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (2,220)
2224

>  <Formula> (2,220)
C15H18N4O4S

>  <MolWeight> (2,220)
350.39282

>  <Cat> (2,220)
S1370

>  <Name> (2,220)
Biapenem

>  <Synonyms> (2,220)
L-627, LJC10627

>  <Target> (2,220)
Antibiotics,Bacterial

>  <Form> (2,220)
free base

>  <CAS> (2,220)
120410-24-4

>  <URL> (2,220)
http://selleckchem.com/products/Biapenem.html

$$$$
Teicoplanin.cdx
csChFnd80/04182514562D

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A   35
R
A  185
?R:?
M  END
>  <Mol_ID> (2,221)
2225

>  <Formula> (2,221)
C135H190Cl2N9O37R2

>  <MolWeight> (2,221)
2601.8972

>  <Cat> (2,221)
S1399

>  <Name> (2,221)
Teicoplanin

>  <Synonyms> (2,221)
Teichomycin,Targocid,MDL-507

>  <Target> (2,221)
Antibiotics,Bacterial

>  <Form> (2,221)
free base

>  <CAS> (2,221)
61036-62-2

>  <URL> (2,221)
http://selleckchem.com/products/Teicoplanin.html

$$$$
Sabutoclax(BI-97C1).cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (2,222)
2226

>  <Formula> (2,222)
C42H40N2O8

>  <MolWeight> (2,222)
700.7756

>  <Cat> (2,222)
S8061

>  <Name> (2,222)
Sabutoclax

>  <Synonyms> (2,222)
BI-97C1

>  <Target> (2,222)
Bcl-2

>  <Form> (2,222)
free base

>  <CAS> (2,222)
1228108-65-3

>  <URL> (2,222)
http://selleckchem.com/products/sabutoclax.html

$$$$
PD-0332991 hydrochloride.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (2,223)
2227

>  <Formula> (2,223)
C24H30ClN7O2

>  <MolWeight> (2,223)
483.9937

>  <Cat> (2,223)
S1116

>  <Name> (2,223)
Palbociclib (PD-0332991) HCl

>  <Synonyms> (2,223)
N/A

>  <Target> (2,223)
CDK

>  <Form> (2,223)
Hydrochloride

>  <CAS> (2,223)
827022-32-2

>  <URL> (2,223)
http://selleckchem.com/products/PD-0332991.html

$$$$
PF-00080665.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (2,224)
2228

>  <Formula> (2,224)
C26H35N7O6S

>  <MolWeight> (2,224)
573.6644

>  <Cat> (2,224)
S1579

>  <Name> (2,224)
Palbociclib (PD0332991) Isethionate

>  <Synonyms> (2,224)
N/A

>  <Target> (2,224)
CDK

>  <Form> (2,224)
Isethionate

>  <CAS> (2,224)
827022-33-3

>  <URL> (2,224)
http://selleckchem.com/products/pd-0332991-palbociclib-isethionate.html

$$$$
GDC-0973(XL518,RG7420.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (2,225)
2229

>  <Formula> (2,225)
C21H21F3IN3O2

>  <MolWeight> (2,225)
531.3100196

>  <Cat> (2,225)
S8041

>  <Name> (2,225)
Cobimetinib (GDC-0973)

>  <Synonyms> (2,225)
RG7420,XL518

>  <Target> (2,225)
Apoptosis related,MEK

>  <Form> (2,225)
free base

>  <CAS> (2,225)
934660-93-2

>  <URL> (2,225)
http://selleckchem.com/products/cobimetinib-gdc-0973-rg7420.html

$$$$
Sotagliflozin (LX4211).cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (2,226)
2230

>  <Formula> (2,226)
C21H25ClO5S

>  <MolWeight> (2,226)
424.9382

>  <Cat> (2,226)
S8103

>  <Name> (2,226)
Sotagliflozin (LX4211)

>  <Synonyms> (2,226)
LP-802034

>  <Target> (2,226)
SGLT

>  <Form> (2,226)
free base

>  <CAS> (2,226)
1018899-04-1

>  <URL> (2,226)
http://selleckchem.com/products/sotagliflozin-lx4211.html

$$$$
Vorapaxar (SCH 530348).cdx
csChFnd80/04182514562D

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>  <Mol_ID> (2,227)
2231

>  <Formula> (2,227)
C29H33FN2O4

>  <MolWeight> (2,227)
492.5817232

>  <Cat> (2,227)
S8067

>  <Name> (2,227)
Vorapaxar (MK-5348)

>  <Synonyms> (2,227)
SCH 530348

>  <Target> (2,227)
PAR

>  <Form> (2,227)
free base

>  <CAS> (2,227)
618385-01-6

>  <URL> (2,227)
http://selleckchem.com/products/vorapaxar.html

$$$$
CHS828 (GMX1777).cdx
csChFnd80/04182514562D

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>  <Mol_ID> (2,228)
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>  <Formula> (2,228)
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GMX1778 (CHS828)

>  <Synonyms> (2,228)
N/A

>  <Target> (2,228)
Apoptosis related,NAMPT

>  <Form> (2,228)
free base

>  <CAS> (2,228)
200484-11-3

>  <URL> (2,228)
http://selleckchem.com/products/gmx1778-chs828.html

$$$$
BAY 41-2272.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (2,229)
2233

>  <Formula> (2,229)
C20H17FN6

>  <MolWeight> (2,229)
360.3875832

>  <Cat> (2,229)
S8128

>  <Name> (2,229)
BAY 41-2272

>  <Synonyms> (2,229)
N/A

>  <Target> (2,229)
Guanylate Cyclase

>  <Form> (2,229)
free base

>  <CAS> (2,229)
256376-24-6

>  <URL> (2,229)
http://selleckchem.com/products/bay-41-2272.html

$$$$
CB-5083.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (2,230)
2234

>  <Formula> (2,230)
C24H23N5O2

>  <MolWeight> (2,230)
413.47172

>  <Cat> (2,230)
S8101

>  <Name> (2,230)
CB-5083

>  <Synonyms> (2,230)
N/A

>  <Target> (2,230)
ATPase,p97

>  <Form> (2,230)
free base

>  <CAS> (2,230)
1542705-92-9

>  <URL> (2,230)
http://selleckchem.com/products/cb-5083.html

$$$$
Riociguat(BAY 63-2521).cdx
csChFnd80/04182514562D

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>  <Mol_ID> (2,231)
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>  <Formula> (2,231)
C20H19FN8O2

>  <MolWeight> (2,231)
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>  <Cat> (2,231)
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>  <Name> (2,231)
Riociguat (BAY 63-2521)

>  <Synonyms> (2,231)
N/A

>  <Target> (2,231)
Guanylate Cyclase

>  <Form> (2,231)
free base

>  <CAS> (2,231)
625115-55-1

>  <URL> (2,231)
http://selleckchem.com/products/riociguat-bay-63-2521.html

$$$$
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csChFnd80/04182514562D

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Resiquimod (R-848)

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S28463

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HCV,IFN,Interleukins,TLR,TNF-alpha

>  <Form> (2,232)
free base

>  <CAS> (2,232)
144875-48-9

>  <URL> (2,232)
http://selleckchem.com/products/resiquimod.html

$$$$
Radotinib (IY-5511).cdx
csChFnd80/04182514562D

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S8134

>  <Name> (2,233)
Radotinib

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IY-5511

>  <Target> (2,233)
Bcr-Abl

>  <Form> (2,233)
free base

>  <CAS> (2,233)
926037-48-1

>  <URL> (2,233)
http://selleckchem.com/products/radotinib.html

$$$$
LM-3872.cdx
csChFnd80/04182514562D

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2238

>  <Formula> (2,234)
C17H15N3O6S2

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>  <Cat> (2,234)
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Ro 61-8048

>  <Synonyms> (2,234)
N/A

>  <Target> (2,234)
Hydroxylase

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free base

>  <CAS> (2,234)
199666-03-0

>  <URL> (2,234)
http://selleckchem.com/products/ro-61-8048.html

$$$$
SCH58261.cdx
csChFnd80/04182514562D

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SCH58261

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>  <Target> (2,235)
Adenosine Receptor

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free base

>  <CAS> (2,235)
160098-96-4

>  <URL> (2,235)
http://selleckchem.com/products/sch58261.html

$$$$
Daprodustat (GSK1278863).cdx
csChFnd80/04182514562D

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HIF

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>  <CAS> (2,236)
960539-70-2

>  <URL> (2,236)
http://selleckchem.com/products/daprodustat.html

$$$$
Pimavanserin (ACP-103).cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (2,237)
2241

>  <Formula> (2,237)
C54H74F2N6O10

>  <MolWeight> (2,237)
1005.1963664

>  <Cat> (2,237)
S8183

>  <Name> (2,237)
Pimavanserin tartrate

>  <Synonyms> (2,237)
ACP-103

>  <Target> (2,237)
5-HT Receptor

>  <Form> (2,237)
tartrate

>  <CAS> (2,237)
706782-28-7

>  <URL> (2,237)
http://selleckchem.com/products/pimavanserin.html

$$$$
ON123300.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (2,238)
2242

>  <Formula> (2,238)
C24H27N7O

>  <MolWeight> (2,238)
429.51748

>  <Cat> (2,238)
S8161

>  <Name> (2,238)
ON123300

>  <Synonyms> (2,238)
N/A

>  <Target> (2,238)
AMPK,CDK,c-RET,FGFR,PDGFR,Src

>  <Form> (2,238)
free base

>  <CAS> (2,238)
1357470-29-1

>  <URL> (2,238)
http://selleckchem.com/products/on123300.html

$$$$
Acalabrutinib.cdx
csChFnd80/04182514562D

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 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (2,239)
2243

>  <Formula> (2,239)
C26H23N7O2

>  <MolWeight> (2,239)
465.50652

>  <Cat> (2,239)
S8116

>  <Name> (2,239)
Acalabrutinib (ACP-196)

>  <Synonyms> (2,239)
N/A

>  <Target> (2,239)
BTK

>  <Form> (2,239)
free base

>  <CAS> (2,239)
1420477-60-6

>  <URL> (2,239)
http://selleckchem.com/products/acalabrutinib.html

$$$$
AG-120 (Ivosidenib).cdx
csChFnd80/04182514562D

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    3.5770    4.1771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0000    3.7326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 35  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 12 41  3  0  0  0  0
M  END
>  <Mol_ID> (2,240)
2244

>  <Formula> (2,240)
C28H22ClF3N6O3

>  <MolWeight> (2,240)
582.9608896

>  <Cat> (2,240)
S8206

>  <Name> (2,240)
Ivosidenib (AG-120)

>  <Target> (2,240)
Dehydrogenase

>  <Form> (2,240)
free base

>  <CAS> (2,240)
1448347-49-6

>  <URL> (2,240)
http://selleckchem.com/products/ag-120-Ivosidenib.html

$$$$
Bitopertin (RG1678; RO-4917838).cdx
csChFnd80/04182514562D

 36 38  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 22 16  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 19 27  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
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M  END
>  <Mol_ID> (2,241)
2245

>  <Formula> (2,241)
C21H20F7N3O4S

>  <MolWeight> (2,241)
543.4550224

>  <Cat> (2,241)
S8219

>  <Name> (2,241)
Bitopertin

>  <Synonyms> (2,241)
RG1678, RO-4917838

>  <Target> (2,241)
Amino acid transporter,GlyT

>  <Form> (2,241)
free base

>  <CAS> (2,241)
845614-11-1

>  <URL> (2,241)
http://selleckchem.com/products/bitopertin-rg1678-ro-4917838.html

$$$$
Halofuginone.cdx
csChFnd80/04182514562D

 24 26  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
 10 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 18 16  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 23 24  1  1  0  0  0
M  END
>  <Mol_ID> (2,242)
2246

>  <Formula> (2,242)
C16H17BrClN3O3

>  <MolWeight> (2,242)
414.68148

>  <Cat> (2,242)
S8144

>  <Name> (2,242)
Halofuginone

>  <Synonyms> (2,242)
RU-19110

>  <Target> (2,242)
DNA/RNA Synthesis,TGF-beta/Smad

>  <Form> (2,242)
free base

>  <CAS> (2,242)
55837-20-2

>  <URL> (2,242)
http://selleckchem.com/products/halofuginone.html

$$$$
BMS-582949.cdx
csChFnd80/04182514562D

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   10.1792    5.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3917    5.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9903    4.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,243)
2247

>  <Formula> (2,243)
C22H26N6O2

>  <MolWeight> (2,243)
406.48084

>  <Cat> (2,243)
S8124

>  <Name> (2,243)
BMS-582949

>  <Synonyms> (2,243)
PS540446

>  <Target> (2,243)
p38 MAPK

>  <Form> (2,243)
free base

>  <CAS> (2,243)
623152-17-0

>  <URL> (2,243)
http://selleckchem.com/products/bms-582949.html

$$$$
Ponesimod (ACT-128800).cdx
csChFnd80/04182514562D

 31 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,244)
2248

>  <Formula> (2,244)
C23H25ClN2O4S

>  <MolWeight> (2,244)
460.9736

>  <Cat> (2,244)
S8241

>  <Name> (2,244)
Ponesimod

>  <Synonyms> (2,244)
ACT-128800

>  <Target> (2,244)
S1P Receptor

>  <Form> (2,244)
free base

>  <CAS> (2,244)
854107-55-4

>  <URL> (2,244)
http://selleckchem.com/products/ponesimod-act-128800.html

$$$$
AG-221 (Enasidenib).cdx
csChFnd80/04182514562D

 33 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,245)
2249

>  <Formula> (2,245)
C19H17F6N7O

>  <MolWeight> (2,245)
473.3749992

>  <Cat> (2,245)
S8205

>  <Name> (2,245)
Enasidenib (AG-221)

>  <Synonyms> (2,245)
N/A

>  <Target> (2,245)
Dehydrogenase

>  <Form> (2,245)
free base

>  <CAS> (2,245)
1446502-11-9

>  <URL> (2,245)
http://selleckchem.com/products/ag-221-enasidenib.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (2,246)
2250

>  <Formula> (2,246)
C22H20N4O

>  <MolWeight> (2,246)
356.4204

>  <Cat> (2,246)
S1058

>  <Name> (2,246)
BI-1347

>  <Synonyms> (2,246)
N/A

>  <Target> (2,246)
CDK

>  <Form> (2,246)
Free Base

>  <CAS> (2,246)
2163056-91-3

>  <URL> (2,246)
http://www.selleck.cn/products/bi-1347.html

$$$$
C-DIM12.cdx
csChFnd80/04182514562D

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C23H17ClN2

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C-DIM12

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N/A

>  <Target> (2,247)
Dopamine Receptor,Immunology & Inflammation related

>  <Form> (2,247)
free base

>  <CAS> (2,247)
178946-89-9

>  <URL> (2,247)
http://selleckchem.com/products/c-dim12.html

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>  <Formula> (2,248)
C20H22N2O7S

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434.46288

>  <Cat> (2,248)
S8136

>  <Name> (2,248)
Sivelestat (ONO-5046)

>  <Synonyms> (2,248)
ONO5046, LY544349, EI546

>  <Target> (2,248)
Serine Protease

>  <Form> (2,248)
Free Base

>  <CAS> (2,248)
127373-66-4

>  <URL> (2,248)
http://selleckchem.com/products/sivelestat-ono-5046.html

$$$$
AMG337.cdx
csChFnd80/04182514562D

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C23H22FN7O3

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>  <Name> (2,249)
AMG 337

>  <Synonyms> (2,249)
N/A

>  <Target> (2,249)
c-Met

>  <Form> (2,249)
free base

>  <CAS> (2,249)
1173699-31-4

>  <URL> (2,249)
http://selleckchem.com/products/amg-337.html

$$$$
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>  <Target> (2,250)
Adenosine Receptor

>  <Form> (2,250)
free base

>  <CAS> (2,250)
139180-30-6

>  <URL> (2,250)
http://selleckchem.com/products/zm241385.html

$$$$
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>  <Name> (2,251)
MK-886

>  <Synonyms> (2,251)
L-663,536

>  <Target> (2,251)
FLAP

>  <Form> (2,251)
free base

>  <CAS> (2,251)
118414-82-7

>  <URL> (2,251)
http://selleckchem.com/products/mk-886-l-663-536.html

$$$$
Olmutinib (HM61713, BI 1482694).cdx
csChFnd80/04182514562D

 35 39  0  0  0  0  0  0  0  0999 V2000
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2787    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 19 20  2  0  0  0  0
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 24 19  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 26 29  2  0  0  0  0
  7 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34  7  1  0  0  0  0
 32 35  1  0  0  0  0
M  END
>  <Mol_ID> (2,252)
2256

>  <Formula> (2,252)
C26H26N6O2S

>  <MolWeight> (2,252)
486.58864

>  <Cat> (2,252)
S8294

>  <Name> (2,252)
Olmutinib (BI 1482694)

>  <Synonyms> (2,252)
HM61713

>  <Target> (2,252)
BTK,EGFR

>  <Form> (2,252)
free base

>  <CAS> (2,252)
1353550-13-6

>  <URL> (2,252)
http://selleckchem.com/products/olmutinib-hm61713-bi-1482694.html

$$$$
RS-1.cdx
csChFnd80/04182514562D

 28 30  0  0  0  0  0  0  0  0999 V2000
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    1.4000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 12  2  0  0  0  0
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M  END
>  <Mol_ID> (2,253)
2257

>  <Formula> (2,253)
C20H16Br2N2O3S

>  <MolWeight> (2,253)
524.22564

>  <Cat> (2,253)
S8234

>  <Name> (2,253)
RS-1

>  <Synonyms> (2,253)
N/A

>  <Target> (2,253)
CRISPR/Cas9,RAD51

>  <Form> (2,253)
free base

>  <CAS> (2,253)
312756-74-4

>  <URL> (2,253)
http://selleckchem.com/products/rs-1.html

$$$$
S4684 Sildenafil.cdx
csChFnd80/04182514562D

 33 36  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 23 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,254)
2258

>  <Formula> (2,254)
C22H30N6O4S

>  <MolWeight> (2,254)
474.5764

>  <Cat> (2,254)
S4684

>  <Name> (2,254)
Sildenafil

>  <Synonyms> (2,254)
Revatio, UK-92480, Viagra

>  <Target> (2,254)
PDE

>  <Form> (2,254)
free base

>  <CAS> (2,254)
139755-83-2

>  <URL> (2,254)
http://selleckchem.com/products/sildenafil.html

$$$$
Polymyxin B sulphate.cdx
csChFnd80/04182514562D

 90 90  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,255)
2259

>  <Formula> (2,255)
C56H100N16O17S

>  <MolWeight> (2,255)
1301.5552

>  <Cat> (2,255)
S1395

>  <Name> (2,255)
Polymyxin B sulphate

>  <Synonyms> (2,255)
Aerosporin, PMB, Poly-RX

>  <Target> (2,255)
Antibiotics,Antibiotics for Mammalian Cell Culture,Antineoplastic and Immunosuppressive Antibiotics

>  <Form> (2,255)
sulfate

>  <CAS> (2,255)
1405-20-5, 4135-11-9 (free base)

>  <URL> (2,255)
http://selleckchem.com/products/Polymyxin-B-sulphate.html

$$$$
MLR-1023.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (2,256)
2260

>  <Formula> (2,256)
C11H10N2O2

>  <MolWeight> (2,256)
202.2093

>  <Cat> (2,256)
S8321

>  <Name> (2,256)
MLR-1023

>  <Synonyms> (2,256)
Tolimidone, CP-26154

>  <Target> (2,256)
Src

>  <Form> (2,256)
free base

>  <CAS> (2,256)
41964-07-2

>  <URL> (2,256)
http://selleckchem.com/products/mlr-1023.html

$$$$
LY3023414.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (2,257)
2261

>  <Formula> (2,257)
C23H26N4O3

>  <MolWeight> (2,257)
406.47754

>  <Cat> (2,257)
S8322

>  <Name> (2,257)
Samotolisib (LY3023414)

>  <Synonyms> (2,257)
GTPL8918

>  <Target> (2,257)
DNA-PK,mTOR,PI3K

>  <Form> (2,257)
free base

>  <CAS> (2,257)
1386874-06-1

>  <URL> (2,257)
http://selleckchem.com/products/ly3023414.html

$$$$
SR-12813.cdx
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HMG-CoA Reductase

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free base

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126411-39-0

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http://selleckchem.com/products/sr-12813.html

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N/A

>  <Target> (2,259)
ASK

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free base

>  <CAS> (2,259)
1448428-04-3

>  <URL> (2,259)
http://selleckchem.com/products/selonsertib-gs-4997.html

$$$$
Verubecestat (MK-8931).cdx
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MK-8931

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>  <CAS> (2,260)
2095432-65-6

>  <URL> (2,260)
http://selleckchem.com/products/verubecestat-mk-8931.html

$$$$
MK-4101.cdx
csChFnd80/04182514562D

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>  <Form> (2,261)
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>  <CAS> (2,261)
935273-79-3

>  <URL> (2,261)
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M  END
>  <Mol_ID> (2,262)
2266

>  <Formula> (2,262)
C104H178N26O25S2

>  <MolWeight> (2,262)
2256.81532

>  <Cat> (2,262)
S8309

>  <Name> (2,262)
ATI-2341

>  <Synonyms> (2,262)
N/A

>  <Target> (2,262)
CXCR

>  <Form> (2,262)
free base

>  <CAS> (2,262)
1337878-62-2

>  <URL> (2,262)
http://selleckchem.com/products/ati-2341.html

$$$$
RHPS4.cdx
csChFnd80/04182514562D

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RHPS 4 methosulfate

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NSC714187

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Telomerase

>  <Form> (2,263)
methyl sulfate

>  <CAS> (2,263)
390362-78-4

>  <URL> (2,263)
http://selleckchem.com/products/rhps4-nsc714187.html

$$$$
Pamapimod.cdx
csChFnd80/04182514562D

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C19H20F2N4O4

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406.3833064

>  <Cat> (2,264)
S8125

>  <Name> (2,264)
Pamapimod

>  <Synonyms> (2,264)
R-1503,Ro4402257

>  <Target> (2,264)
p38 MAPK

>  <Form> (2,264)
free base

>  <CAS> (2,264)
449811-01-2

>  <URL> (2,264)
http://selleckchem.com/products/pamapimod-r-1503-ro4402257.html

$$$$
AS101.cdx
csChFnd80/04182514562D

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2269

>  <Formula> (2,265)
C2H8Cl3NO2Te

>  <MolWeight> (2,265)
312.04942

>  <Cat> (2,265)
S8301

>  <Name> (2,265)
Ossirene

>  <Synonyms> (2,265)
AS101

>  <Target> (2,265)
Immunology & Inflammation related,Interleukins

>  <Form> (2,265)
Coordination Co

>  <CAS> (2,265)
106566-58-9

>  <URL> (2,265)
http://selleckchem.com/products/as101.html

$$$$
BFH772.cdx
csChFnd80/04182514562D

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2270

>  <Formula> (2,266)
C23H16F3N3O3

>  <MolWeight> (2,266)
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>  <Cat> (2,266)
S8188

>  <Name> (2,266)
BFH772

>  <Synonyms> (2,266)
BFH 772, BFH-772

>  <Target> (2,266)
VEGFR

>  <Form> (2,266)
free base

>  <CAS> (2,266)
890128-81-1

>  <URL> (2,266)
http://selleckchem.com/products/bfh772.html

$$$$
CPI-1205.cdx
csChFnd80/04182514562D

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Lirametostat (CPI-1205)

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CPI 1205, CPI1205

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EZH1/2,Histone Methyltransferase

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free base

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1621862-70-1

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http://selleckchem.com/products/cpi-1205.html

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LTR

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free base

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115104-28-4

>  <URL> (2,268)
http://selleckchem.com/products/mk571.html

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Estrogen/progestogen Receptor

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1639042-08-2

>  <URL> (2,269)
http://selleckchem.com/products/azd9496.html

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IGF-1R

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1384426-12-3

>  <URL> (2,270)
http://selleckchem.com/products/nt157.html

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BGP-15 2HCl

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N/A

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PARP

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dihydrochloride

>  <CAS> (2,271)
66611-37-8

>  <URL> (2,271)
http://selleckchem.com/products/bgp-15.html

$$$$
ARRY-380 (ONT-380, Irbinitinib).cdx
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2276

>  <Formula> (2,272)
C26H24N8O2

>  <MolWeight> (2,272)
480.52116

>  <Cat> (2,272)
S8362

>  <Name> (2,272)
Tucatinib

>  <Synonyms> (2,272)
Irbinitinib, ONT-380, ARRY-380

>  <Target> (2,272)
EGFR,HER2

>  <Form> (2,272)
free base

>  <CAS> (2,272)
937263-43-9

>  <URL> (2,272)
http://selleckchem.com/products/arry-380-ont-380.html

$$$$
GDC-0084.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (2,273)
2277

>  <Formula> (2,273)
C18H22N8O2

>  <MolWeight> (2,273)
382.41968

>  <Cat> (2,273)
S8163

>  <Name> (2,273)
Paxalisib (GDC-0084)

>  <Synonyms> (2,273)
RG7666

>  <Target> (2,273)
mTOR,PI3K

>  <Form> (2,273)
free base

>  <CAS> (2,273)
1382979-44-3

>  <URL> (2,273)
http://selleckchem.com/products/gdc-0084.html

$$$$
NS-398 (NS398).cdx
csChFnd80/04182514562D

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>  <Mol_ID> (2,274)
2278

>  <Formula> (2,274)
C13H18N2O5S

>  <MolWeight> (2,274)
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S8433

>  <Name> (2,274)
NS-398 (NS398)

>  <Synonyms> (2,274)
N-(2-cyclohexyloxy-4-nitrophenyl)methane sulfonamide

>  <Target> (2,274)
COX

>  <Form> (2,274)
free base

>  <CAS> (2,274)
123653-11-2

>  <URL> (2,274)
http://selleckchem.com/products/ns-398-ns398.html

$$$$
Etomoxir (Na salt).cdx
csChFnd80/04182514562D

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>  <Mol_ID> (2,275)
2279

>  <Formula> (2,275)
C15H18ClNaO4

>  <MolWeight> (2,275)
320.74379

>  <Cat> (2,275)
S8244

>  <Name> (2,275)
Etomoxir sodium salt

>  <Synonyms> (2,275)
(R)-(+)-Etomoxir sodium salt

>  <Target> (2,275)
Apoptosis related,CPT,Transferase

>  <Form> (2,275)
sodium salt

>  <CAS> (2,275)
828934-41-4

>  <URL> (2,275)
http://selleckchem.com/products/etomoxir-na-salt.html

$$$$
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csChFnd80/04182514562D

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M  END
>  <Mol_ID> (2,280)
2284

>  <Formula> (2,280)
C23H17FN6O2

>  <MolWeight> (2,280)
428.4184832

>  <Cat> (2,280)
S8459

>  <Name> (2,280)
TAK-063

>  <Synonyms> (2,280)
Balipodect

>  <Target> (2,280)
PDE

>  <Form> (2,280)
free base

>  <CAS> (2,280)
1238697-26-1

>  <URL> (2,280)
http://selleckchem.com/products/tak-063.html

$$$$
ARQ 092.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (2,281)
2285

>  <Formula> (2,281)
C27H25ClN6

>  <MolWeight> (2,281)
468.9806

>  <Cat> (2,281)
S8339

>  <Name> (2,281)
Miransertib (ARQ 092) HCl

>  <Synonyms> (2,281)
Miransertib

>  <Target> (2,281)
Akt

>  <Form> (2,281)
hydrochloride

>  <CAS> (2,281)
1313883-00-9

>  <URL> (2,281)
http://selleckchem.com/products/arq-092.html

$$$$
RRx-001.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (2,282)
2286

>  <Formula> (2,282)
C5H6BrN3O5

>  <MolWeight> (2,282)
268.02224

>  <Cat> (2,282)
S8405

>  <Name> (2,282)
RRx-001

>  <Synonyms> (2,282)
N/A

>  <Target> (2,282)
Apoptosis related,Dehydrogenase

>  <Form> (2,282)
free base

>  <CAS> (2,282)
925206-65-1

>  <URL> (2,282)
http://selleckchem.com/products/rrx-001.html

$$$$
S8275-eFT-508.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (2,283)
2287

>  <Formula> (2,283)
C17H20N6O2

>  <MolWeight> (2,283)
340.3797

>  <Cat> (2,283)
S8275

>  <Name> (2,283)
Tomivosertib (eFT-508)

>  <Synonyms> (2,283)
N/A

>  <Target> (2,283)
eIF,MNK,PD-1/PD-L1

>  <Form> (2,283)
free base

>  <CAS> (2,283)
1849590-01-7

>  <URL> (2,283)
http://selleckchem.com/products/eft-508.html

$$$$
Urokinase inhibitor 1.cdx
csChFnd80/04182514562D

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UK-371804 HCl

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UK-371804 HCl

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Serine Protease

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hydrochloride

>  <CAS> (2,284)
256476-36-5

>  <URL> (2,284)
http://selleckchem.com/products/uk-371804-hcl.html

$$$$
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>  <Name> (2,285)
BAY 1217389

>  <Synonyms> (2,285)
N/A

>  <Target> (2,285)
MPS1

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free base

>  <CAS> (2,285)
1554458-53-5

>  <URL> (2,285)
http://selleckchem.com/products/bay-1217389.html

$$$$
ASP8273 (Naquotinib).cdx
csChFnd80/04182514562D

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EGFR

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free base

>  <CAS> (2,286)
1448232-80-1

>  <URL> (2,286)
http://selleckchem.com/products/naquotinib-asp8273.html

$$$$
LXR-623 (WAY-252623).cdx
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LXR-623 (WAY-252623)

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N/A

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Liver X Receptor

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free base

>  <CAS> (2,287)
875787-07-8

>  <URL> (2,287)
http://selleckchem.com/products/lxr-623-way-252623.html

$$$$
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csChFnd80/04182514562D

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M  END
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>  <MolWeight> (2,288)
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>  <Cat> (2,288)
S8166

>  <Name> (2,288)
tirabrutinib(ONO-4059) hydrochloride

>  <Synonyms> (2,288)
GS-4059

>  <Target> (2,288)
BTK

>  <Form> (2,288)
hydrochloride

>  <CAS> (2,288)
1439901-97-9

>  <URL> (2,288)
http://selleckchem.com/products/ono-4059-gs-4059.html

$$$$
ABBV-075 (Mivebresib).cdx
csChFnd80/04182514562D

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>  <Mol_ID> (2,289)
2293

>  <Formula> (2,289)
C22H19F2N3O4S

>  <MolWeight> (2,289)
459.4657664

>  <Cat> (2,289)
S8400

>  <Name> (2,289)
Mivebresib (ABBV-075)

>  <Synonyms> (2,289)
N/A

>  <Target> (2,289)
Apoptosis related,Epigenetic Reader Domain

>  <Form> (2,289)
free base

>  <CAS> (2,289)
1445993-26-9

>  <URL> (2,289)
http://selleckchem.com/products/mivebresib-abbv-075.html

$$$$
Citarinostat (ACY-241).cdx
csChFnd80/04182514562D

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>  <Mol_ID> (2,290)
2294

>  <Formula> (2,290)
C24H26ClN5O3

>  <MolWeight> (2,290)
467.94794

>  <Cat> (2,290)
S8464

>  <Name> (2,290)
Citarinostat (ACY-241)

>  <Synonyms> (2,290)
HDAC-IN-2

>  <Target> (2,290)
HDAC

>  <Form> (2,290)
free base

>  <CAS> (2,290)
1316215-12-9

>  <URL> (2,290)
http://selleckchem.com/products/citarinostat-acy-241.html

$$$$
E7449.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (2,291)
2295

>  <Formula> (2,291)
C18H15N5O

>  <MolWeight> (2,291)
317.3446

>  <Cat> (2,291)
S8419

>  <Name> (2,291)
Stenoparib (E7449)

>  <Synonyms> (2,291)
2X-121, MGI25036

>  <Target> (2,291)
PARP

>  <Form> (2,291)
free base

>  <CAS> (2,291)
1140964-99-3

>  <URL> (2,291)
http://selleckchem.com/products/e7449.html

$$$$
TGR-1202.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (2,292)
2296

>  <Formula> (2,292)
C31H24F3N5O3

>  <MolWeight> (2,292)
571.5491696

>  <Cat> (2,292)
S8194

>  <Name> (2,292)
umbralisib (TGR-1202)

>  <Synonyms> (2,292)
Rp-5264

>  <Target> (2,292)
PI3K

>  <Form> (2,292)
free base

>  <CAS> (2,292)
1532533-67-7

>  <URL> (2,292)
http://selleckchem.com/products/tgr-1202.html

$$$$
CC-930.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (2,293)
2297

>  <Formula> (2,293)
C21H24ClF3N6O2

>  <MolWeight> (2,293)
484.9024696

>  <Cat> (2,293)
S8490

>  <Name> (2,293)
Tanzisertib(CC-930)

>  <Synonyms> (2,293)
JNK-930, JNKI-1

>  <Target> (2,293)
JNK

>  <Form> (2,293)
hydrochloride

>  <CAS> (2,293)
899805-25-5(freebase)

>  <URL> (2,293)
http://selleckchem.com/products/cc-930.html

$$$$
PD-166866.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (2,294)
2298

>  <Formula> (2,294)
C20H24N6O3

>  <MolWeight> (2,294)
396.44296

>  <Cat> (2,294)
S8493

>  <Name> (2,294)
PD-166866 (PD166866)

>  <Synonyms> (2,294)
N/A

>  <Target> (2,294)
FGFR

>  <Form> (2,294)
free base

>  <CAS> (2,294)
192705-79-6

>  <URL> (2,294)
http://selleckchem.com/products/pd-166866.html

$$$$
BLU-554.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (2,295)
2299

>  <Formula> (2,295)
C24H24Cl2N4O4

>  <MolWeight> (2,295)
503.37776

>  <Cat> (2,295)
S8503

>  <Name> (2,295)
Fisogatinib (BLU-554)

>  <Synonyms> (2,295)
N/A

>  <Target> (2,295)
FGFR

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free base

>  <CAS> (2,295)
1707289-21-1

>  <URL> (2,295)
http://selleckchem.com/products/blu-554.html

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NMS-P118

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N/A

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PARP

>  <Form> (2,296)
free base

>  <CAS> (2,296)
1262417-51-5

>  <URL> (2,296)
http://selleckchem.com/products/nms-p118.html

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Troglitazone (CS-045).cdx
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>  <Name> (2,297)
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>  <Synonyms> (2,297)
Rezulin, Romglizone, Prelay, Romozin

>  <Target> (2,297)
Apoptosis related,Autophagy,Ferroptosis,PPAR

>  <Form> (2,297)
free base

>  <CAS> (2,297)
97322-87-7

>  <URL> (2,297)
http://selleckchem.com/products/troglitazone-cs-045.html

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>  <Form> (2,298)
free base

>  <CAS> (2,298)
1224887-10-8

>  <URL> (2,298)
http://selleckchem.com/products/gsk2256098.html

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1799753-84-6

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Trifluridine-Tipiracil Hydrochloride Mixture

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DNA/RNA Synthesis,Thymidylate Synthase

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hydrochloride

>  <CAS> (2,303)
733030-01-8

>  <URL> (2,303)
http://selleckchem.com/products/tas-102.html

$$$$
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>  <Synonyms> (2,304)
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>  <Target> (2,304)
BACE

>  <Form> (2,304)
free base

>  <CAS> (2,304)
1286770-55-5

>  <URL> (2,304)
http://selleckchem.com/products/verubecestat.html

$$$$
RXDX-106 (CEP-40783).cdx
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1437321-24-8

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http://selleckchem.com/products/rxdx-106-cep-40783.html

$$$$
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M  END
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Omarigliptin (MK-3102)

>  <Synonyms> (2,306)
N/A

>  <Target> (2,306)
DPP

>  <Form> (2,306)
free base

>  <CAS> (2,306)
1226781-44-7

>  <URL> (2,306)
http://selleckchem.com/products/omarigliptin-mk-3102.html

$$$$
MSC2530818.cdx
csChFnd80/04182514562D

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>  <MolWeight> (2,307)
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>  <Cat> (2,307)
S8387

>  <Name> (2,307)
MSC2530818

>  <Synonyms> (2,307)
N/A

>  <Target> (2,307)
CDK

>  <Form> (2,307)
free base

>  <CAS> (2,307)
1883423-59-3

>  <URL> (2,307)
http://selleckchem.com/products/msc2530818.html

$$$$
Sitravatinib (MGCD516 ).cdx
csChFnd80/04182514562D

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>  <Mol_ID> (2,308)
2312

>  <Formula> (2,308)
C33H29F2N5O4S

>  <MolWeight> (2,308)
629.6762664

>  <Cat> (2,308)
S8573

>  <Name> (2,308)
Sitravatinib (MGCD516)

>  <Synonyms> (2,308)
MG-516

>  <Target> (2,308)
Axl,c-Kit,Ephrin receptor,Trk receptor,VEGFR

>  <Form> (2,308)
free base

>  <CAS> (2,308)
1123837-84-2

>  <URL> (2,308)
http://selleckchem.com/products/sitravatinib-mgcd516.html

$$$$
Tirofiban Hydrochloride.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (2,309)
2313

>  <Formula> (2,309)
C22H39ClN2O6S

>  <MolWeight> (2,309)
495.07286

>  <Cat> (2,309)
S8594

>  <Name> (2,309)
Tirofiban Hydrochloride

>  <Synonyms> (2,309)
MK-383 Hydrochloride

>  <Target> (2,309)
Integrin

>  <Form> (2,309)
hydrochloride hydrate

>  <CAS> (2,309)
150915-40-5

>  <URL> (2,309)
http://selleckchem.com/products/tirofiban-hydrochlorid.html

$$$$
A-317491.cdx
csChFnd80/04182514562D

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A-317491

>  <Synonyms> (2,310)
N/A

>  <Target> (2,310)
P2 Receptor

>  <Form> (2,310)
free base

>  <CAS> (2,310)
475205-49-3

>  <URL> (2,310)
http://selleckchem.com/products/a-317491.html

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2315

>  <Formula> (2,311)
C18H18FN5O2

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S8583

>  <Name> (2,311)
Repotrectinib (TPX-0005)

>  <Synonyms> (2,311)
N/A

>  <Target> (2,311)
ALK,ROS1,Src,Trk receptor

>  <Form> (2,311)
free base

>  <CAS> (2,311)
1802220-02-5

>  <URL> (2,311)
http://selleckchem.com/products/tpx-0005.html

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GSK2982772.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (2,312)
2316

>  <Formula> (2,312)
C20H19N5O3

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>  <Cat> (2,312)
S8484

>  <Name> (2,312)
GSK2982772

>  <Synonyms> (2,312)
N/A

>  <Target> (2,312)
RIP kinase,TNF-alpha

>  <Form> (2,312)
free base

>  <CAS> (2,312)
1622848-92-3

>  <URL> (2,312)
http://selleckchem.com/products/gsk2982772.html

$$$$
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csChFnd80/04182514562D

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>  <Formula> (2,313)
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>  <Cat> (2,313)
S8572

>  <Name> (2,313)
Amcasertib (BBI503)

>  <Synonyms> (2,313)
N/A

>  <Target> (2,313)
Stemness kinase

>  <Form> (2,313)
free base

>  <CAS> (2,313)
1129403-56-0

>  <URL> (2,313)
http://selleckchem.com/products/amcasertib-bbi503.html

$$$$
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1174428-47-7

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PI3K

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free base

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1693758-51-8

>  <URL> (2,315)
http://selleckchem.com/products/ipi-549.html

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Others

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free base

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1446321-46-5

>  <URL> (2,316)
http://selleckchem.com/products/gbt440.html

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1402438-74-7

>  <URL> (2,317)
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    5.0450    0.5822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9102    3.2451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5728    3.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9977    3.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2102    4.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2102    5.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9977    6.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7853    5.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4226    6.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6350    5.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  6  0  0  0
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 11 12  1  0  0  0  0
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 14  9  1  0  0  0  0
 11 15  1  1  0  0  0
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 13 18  1  1  0  0  0
 14 19  1  6  0  0  0
  4 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
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 26 21  1  0  0  0  0
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M  END
>  <Mol_ID> (2,318)
2322

>  <Formula> (2,318)
C22H28O7

>  <MolWeight> (2,318)
404.45352

>  <Cat> (2,318)
S8558

>  <Name> (2,318)
Tofogliflozin(CSG 452)

>  <Synonyms> (2,318)
N/A

>  <Target> (2,318)
SGLT

>  <Form> (2,318)
hydrate

>  <CAS> (2,318)
1201913-82-7

>  <URL> (2,318)
http://selleckchem.com/products/tofogliflozin-csg-452.html

$$$$
TAK-117 (INK-1117,MLN-1117 ).cdx
csChFnd80/04182514562D

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    3.7179    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7221    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9345    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7221    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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M  END
>  <Mol_ID> (2,319)
2323

>  <Formula> (2,319)
C19H17N5O3

>  <MolWeight> (2,319)
363.36998

>  <Cat> (2,319)
S8581

>  <Name> (2,319)
Serabelisib (TAK-117)

>  <Synonyms> (2,319)
INK-1117, MLN-1117

>  <Target> (2,319)
PI3K

>  <Form> (2,319)
free base

>  <CAS> (2,319)
1268454-23-4

>  <URL> (2,319)
http://selleckchem.com/products/tak-117-ink-1117-mln-1117.html

$$$$
Sodium dichloroacetate(DCA).cdx
csChFnd80/04182514562D

  7  6  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  1  0  0  0  0
M  END
>  <Mol_ID> (2,320)
2324

>  <Formula> (2,320)
C2HCl2NaO2

>  <MolWeight> (2,320)
150.92391

>  <Cat> (2,320)
S8615

>  <Name> (2,320)
Sodium dichloroacetate (DCA)

>  <Synonyms> (2,320)
Dichloroacetic acid, bichloroacetic acid, BCA

>  <Target> (2,320)
Apoptosis related,Dehydrogenase,NKCC,ROS

>  <Form> (2,320)
sodium salt

>  <CAS> (2,320)
2156-56-1

>  <URL> (2,320)
http://selleckchem.com/products/sodium-dichloroacetate-dca.html

$$$$
TSR-011 (Belizatinib).cdx
csChFnd80/04182514562D

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   11.8539    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31  9  1  1  0  0  0
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M  END
>  <Mol_ID> (2,321)
2325

>  <Formula> (2,321)
C33H44FN5O3

>  <MolWeight> (2,321)
577.7325632

>  <Cat> (2,321)
S8511

>  <Name> (2,321)
Belizatinib (TSR-011)

>  <Synonyms> (2,321)
N/A

>  <Target> (2,321)
ALK,Trk receptor

>  <Form> (2,321)
free base

>  <CAS> (2,321)
1357920-84-3

>  <URL> (2,321)
http://selleckchem.com/products/tsr-011-belizatinib.html

$$$$
PRN1371.cdx
csChFnd80/04182514562D

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p53

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free base

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1039455-84-9

>  <URL> (2,332)
http://selleckchem.com/products/coti-2.html

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IL Receptor,IRAK,TLR

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>  <URL> (2,333)
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EOS200271

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IDO/TDO

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free base

>  <CAS> (2,334)
198474-05-4

>  <URL> (2,334)
http://selleckchem.com/products/pf-06840003.html

$$$$
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Histone Methyltransferase,PRMT

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free base

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http://selleckchem.com/products/gsk3326595-epz015938.html

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Adenosine Dialdehyde (ADOX)

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N/A

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SAM MTase,Transferase

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free base

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34240-05-6

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http://selleckchem.com/products/adenosine-dialdehyde-adox.html

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STAT

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free base

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432001-19-9

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http://selleckchem.com/products/c188-9.html

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FGFR

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free base

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1702259-66-2

>  <URL> (2,338)
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1792180-81-4

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>  <Mol_ID> (2,340)
2344

>  <Formula> (2,340)
C23H23FN4S

>  <MolWeight> (2,340)
406.5189232

>  <Cat> (2,340)
S8603

>  <Name> (2,340)
NGP 555

>  <Synonyms> (2,340)
N/A

>  <Target> (2,340)
Secretase

>  <Form> (2,340)
free base

>  <CAS> (2,340)
1304630-27-0

>  <URL> (2,340)
http://selleckchem.com/products/npg-555.html

$$$$
SHP099.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (2,341)
2345

>  <Formula> (2,341)
C16H20Cl3N5

>  <MolWeight> (2,341)
388.7225

>  <Cat> (2,341)
S8278

>  <Name> (2,341)
SHP099 HCl

>  <Synonyms> (2,341)
N/A

>  <Target> (2,341)
phosphatase

>  <Form> (2,341)
Dihydrochloride

>  <CAS> (2,341)
2200214-93-1

>  <URL> (2,341)
http://selleckchem.com/products/shp099-dihydrochloride.html

$$$$
SNS-314.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (2,342)
2346

>  <Formula> (2,342)
C18H15ClN6OS2

>  <MolWeight> (2,342)
430.9343

>  <Cat> (2,342)
S8699

>  <Name> (2,342)
SNS-314 Mesylate

>  <Synonyms> (2,342)
N/A

>  <Target> (2,342)
Aurora Kinase

>  <Form> (2,342)
Mesylate

>  <CAS> (2,342)
1146618-41-8

>  <URL> (2,342)
http://selleckchem.com/products/sns-314.html

$$$$
KPT-9274.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (2,343)
2347

>  <Formula> (2,343)
C35H29F3N4O3

>  <MolWeight> (2,343)
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>  <Cat> (2,343)
S8444

>  <Name> (2,343)
KPT 9274 ( ATG-019)

>  <Synonyms> (2,343)
N/A

>  <Target> (2,343)
NAMPT,PAK

>  <Form> (2,343)
free base

>  <CAS> (2,343)
1643913-93-2

>  <URL> (2,343)
http://selleckchem.com/products/kpt-9274.html

$$$$
Asciminib(ABL001).cdx
csChFnd80/04182514562D

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1639417-53-0

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1654725-02-6

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csChFnd80/04182514562D

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M  END
>  <Mol_ID> (2,349)
2353

>  <Formula> (2,349)
C23H24Cl2FN3O3

>  <MolWeight> (2,349)
480.3593632

>  <Cat> (2,349)
S8726

>  <Name> (2,349)
Anlotinib (AL3818) dihydrochloride

>  <Synonyms> (2,349)
N/A

>  <Target> (2,349)
VEGFR

>  <Form> (2,349)
dihydrochloride

>  <CAS> (2,349)
1360460-82-7

>  <URL> (2,349)
http://selleckchem.com/products/anlotinib-al3818.html

$$$$
DCC-2618.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (2,350)
2354

>  <Formula> (2,350)
C26H21F2N5O3

>  <MolWeight> (2,350)
489.4734464

>  <Cat> (2,350)
S8721

>  <Name> (2,350)
PDGFR inhibitor 1

>  <Synonyms> (2,350)
N/A

>  <Target> (2,350)
c-Kit,CSF-1R,PDGFR,VEGFR

>  <Form> (2,350)
free base/salt 

>  <CAS> (2,350)
1225278-16-9

>  <URL> (2,350)
https://www.selleckchem.com/products/pdgfr-inhibitor-1.html

$$$$
ARQ 531.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (2,351)
2355

>  <Formula> (2,351)
C25H23ClN4O4

>  <MolWeight> (2,351)
478.92752

>  <Cat> (2,351)
S8711

>  <Name> (2,351)
Nemtabrutinib (ARQ 531)

>  <Synonyms> (2,351)
MK-1026

>  <Target> (2,351)
BTK

>  <Form> (2,351)
free base

>  <CAS> (2,351)
2095393-15-8

>  <URL> (2,351)
https://www.selleckchem.com/products/arq531.html

$$$$
BMS-986205.cdx
csChFnd80/04182514562D

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 12 30  1  6  0  0  0
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M  END
>  <Mol_ID> (2,352)
2356

>  <Formula> (2,352)
C24H24ClFN2O

>  <MolWeight> (2,352)
410.9115632

>  <Cat> (2,352)
S8629

>  <Name> (2,352)
Linrodostat (BMS-986205)

>  <Synonyms> (2,352)
ONO-7701

>  <Target> (2,352)
IDO/TDO

>  <Form> (2,352)
free base

>  <CAS> (2,352)
1923833-60-6

>  <URL> (2,352)
https://www.selleckchem.com/products/bms-986205.html

$$$$
CCT245737.cdx
csChFnd80/04182514562D

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 14 15  3  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,353)
2357

>  <Formula> (2,353)
C16H16F3N7O

>  <MolWeight> (2,353)
379.3397496

>  <Cat> (2,353)
S8253

>  <Name> (2,353)
CCT245737

>  <Synonyms> (2,353)
SRA737, PNT-737

>  <Target> (2,353)
Chk

>  <Form> (2,353)
free base

>  <CAS> (2,353)
1489389-18-5

>  <URL> (2,353)
http://selleckchem.com/products/cct245737.html

$$$$
Apremilast (CC-10004).cdx
csChFnd80/04182514562D

 32 34  0  0  0  0  0  0  0  0999 V2000
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    1.2040    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9604    6.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8784    6.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8760    3.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2711    3.6796    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.9687    4.8879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0890    2.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1784    7.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3711    9.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3736    7.3127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0711    6.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3736    4.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5922    3.2312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  4  5  2  0  0  0  0
  6  1  2  0  0  0  0
  3  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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  5  6  1  0  0  0  0
  3  4  1  0  0  0  0
  1  2  1  0  0  0  0
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 11 15  2  0  0  0  0
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 26 17  1  0  0  0  0
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 27 28  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 19 32  2  0  0  0  0
M  END
>  <Mol_ID> (2,354)
2358

>  <Formula> (2,354)
C22H24N2O7S

>  <MolWeight> (2,354)
460.50016

>  <Cat> (2,354)
S8034

>  <Name> (2,354)
Apremilast (CC-10004)

>  <Synonyms> (2,354)
CC-10004

>  <Target> (2,354)
PDE,TNF-alpha

>  <Form> (2,354)
free base

>  <CAS> (2,354)
608141-41-9

>  <URL> (2,354)
http://selleckchem.com/products/apremilast-cc-10004.html

$$$$
S9329 Orcinol.cdx
csChFnd80/04182514562D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.2135    0.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2213    2.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4202    0.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4314    2.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6342    0.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6449    2.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    4.2159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
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  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,355)
2359

>  <Formula> (2,355)
C7H8O2

>  <MolWeight> (2,355)
124.13722

>  <Cat> (2,355)
S9329

>  <Name> (2,355)
Orcinol

>  <Synonyms> (2,355)
5-Methylresorcinol; 3,5-ToluenediolOrcin; 5-Methyl-1,3-benzenediol; 3,5-Dihydroxytoluene

>  <Target> (2,355)
Others

>  <Form> (2,355)
free base

>  <CAS> (2,355)
504-15-4

>  <URL> (2,355)
https://www.selleckchem.com/products/orcinol.html

$$$$
S9348 D-(+)-Trehalose Anhydrous.cdx
csChFnd80/04182514562D

 23 24  0  0  0  0  0  0  0  0999 V2000
    3.6370    4.1746    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8308    4.8742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4550    4.8545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6646    2.7869    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0405    4.1746    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2413    4.1467    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4470    2.0674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8586    2.0873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0405    2.8068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2581    4.8742    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2651    2.7513    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0199    4.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4628    0.6800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2581    2.0953    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4638    4.1746    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  4  1  0  0  0  0
  5  2  1  6  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  1  0  0  0
  7 13  1  1  0  0  0
  7 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  6  0  0  0
 11 17  1  6  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  1  0  0  0
 15 21  1  1  0  0  0
 15 19  1  0  0  0  0
 19 22  1  6  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,356)
2360

>  <Formula> (2,356)
C12H22O11

>  <MolWeight> (2,356)
342.29648

>  <Cat> (2,356)
S9348

>  <Name> (2,356)
D-(+)-Trehalose Anhydrous

>  <Target> (2,356)
Others

>  <Form> (2,356)
free base

>  <CAS> (2,356)
99-20-7

>  <URL> (2,356)
https://www.selleckchem.com/products/d-trehalose-anhydrous.html

$$$$
S9354 Oxalic acid.cdx
csChFnd80/04182514562D

  6  5  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
M  END
>  <Mol_ID> (2,357)
2361

>  <Formula> (2,357)
C2H2O4

>  <MolWeight> (2,357)
90.03488

>  <Cat> (2,357)
S9354

>  <Name> (2,357)
Oxalic acid

>  <Synonyms> (2,357)
Ethanedioic acid, Wood bleach

>  <Target> (2,357)
Others

>  <Form> (2,357)
free base

>  <CAS> (2,357)
144-62-7

>  <URL> (2,357)
https://www.selleckchem.com/products/oxalic-acid.html

$$$$
S9366 5'-Adenylic acid.cdx
csChFnd80/04182514562D

 23 25  0  0  0  0  0  0  0  0999 V2000
    8.8569    2.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5248    2.4646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0904    1.1338    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9118    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6905    1.1359    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8660    0.0044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2597    2.4679    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3936    3.2892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9288    2.9024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    2.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6636    2.9057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0982    4.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    5.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1018    6.6614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5018    6.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1999    5.4459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4981    4.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2488    2.3174    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.8885    3.6702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8960    1.9570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6017    2.6777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6092    0.9646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 12 18  2  0  0  0  0
  9 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
  1 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,358)
2362

>  <Formula> (2,358)
C10H14N5O7P

>  <MolWeight> (2,358)
347.221221

>  <Cat> (2,358)
S9366

>  <Name> (2,358)
5'-Adenylic acid

>  <Synonyms> (2,358)
AMP, Adenosine monophosphate

>  <Target> (2,358)
Others

>  <Form> (2,358)
free base

>  <CAS> (2,358)
61-19-8

>  <URL> (2,358)
https://www.selleckchem.com/products/5-adenylic-acid.html

$$$$
S9368 ADP.cdx
csChFnd80/04182514562D

 27 29  0  0  0  0  0  0  0  0999 V2000
    8.0319    2.8649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1371    2.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6899    2.4662    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4842    4.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2860    2.8171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2414    0.6074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5773    3.3387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2367    1.1427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8779    4.1580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5466    2.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5365    0.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4465    2.5178    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8639    1.1573    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6813    0.8196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6893    3.0362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1212    2.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9695    0.0803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8495    4.3425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5242    4.7938    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    1.9755    6.1191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0729    3.4685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1989    5.2451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0535    7.1725    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1070    8.0946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1314    8.2260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  1  0  0  0
 12 13  1  0  0  0  0
 13 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
M  END
>  <Mol_ID> (2,359)
2363

>  <Formula> (2,359)
C10H15N5O10P2

>  <MolWeight> (2,359)
427.201122

>  <Cat> (2,359)
S9368

>  <Name> (2,359)
ADP

>  <Synonyms> (2,359)
Adenosine diphosphate, adenosine pyrophosphate, Adenosine 5'-diphosphate

>  <Target> (2,359)
Others

>  <Form> (2,359)
free base

>  <CAS> (2,359)
58-64-0

>  <URL> (2,359)
https://www.selleckchem.com/products/adp.html

$$$$
S9393 (4S)-4-Hydroxy-L-isoleucine.cdx
csChFnd80/04182514562D

 10  9  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
M  END
>  <Mol_ID> (2,360)
2364

>  <Formula> (2,360)
C6H13NO3

>  <MolWeight> (2,360)
147.17232

>  <Cat> (2,360)
S9393

>  <Name> (2,360)
(4S)-4-Hydroxy-L-isoleucine

>  <Target> (2,360)
Others

>  <Form> (2,360)
free base

>  <CAS> (2,360)
55399-93-4

>  <URL> (2,360)
https://www.selleckchem.com/products/4s-4-hydroxy-l-isoleucine.html

$$$$
S9411 Liensinine.cdx
csChFnd80/04182514562D

 45 50  0  0  0  0  0  0  0  0999 V2000
    1.2124    7.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4292    8.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4236    5.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    6.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4292    9.7968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2646    9.8214    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4738   10.5196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4738   11.9114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745   12.6038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0549   11.8996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8406   12.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6417   11.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6417   10.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8629    9.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0799   10.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6990    9.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335   12.6060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2255   11.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2646    8.4189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4760    7.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4760    6.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6880    5.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9001    6.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9001    7.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6881    8.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1127    5.6190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    5.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    4.1997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6367    3.5001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367    2.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494    1.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2743    1.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    2.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    3.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6991    4.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9113    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    1.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
  8 17  1  0  0  0  0
 12 17  2  0  0  0  0
  9 18  1  0  0  0  0
 19 20  1  0  0  0  0
 14 19  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 22 27  2  0  0  0  0
 25 28  1  0  0  0  0
 21 22  1  0  0  0  0
  8 21  1  6  0  0  0
  7 15  1  0  0  0  0
  2  7  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 30 39  1  0  0  0  0
 34 39  2  0  0  0  0
 31 40  1  0  0  0  0
 41 42  1  0  0  0  0
 37 41  1  0  0  0  0
 43 44  1  0  0  0  0
 36 43  1  0  0  0  0
 30 29  1  6  0  0  0
  4 29  1  0  0  0  0
  1 45  1  0  0  0  0
M  END
>  <Mol_ID> (2,361)
2365

>  <Formula> (2,361)
C37H42N2O6

>  <MolWeight> (2,361)
610.73918

>  <Cat> (2,361)
S9411

>  <Name> (2,361)
Liensinine

>  <Target> (2,361)
Immunology & Inflammation related

>  <Form> (2,361)
free base

>  <CAS> (2,361)
2586-96-1

>  <URL> (2,361)
https://www.selleckchem.com/products/liensinine.html

$$$$
S9424 Liensinine diperchlorate.cdx
csChFnd80/04182514562D

 55 58  0  0  0  0  0  0  0  0999 V2000
    3.6314   10.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6314    9.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8418    8.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0587    9.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0587   10.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8418   11.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2692    8.3974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.4797   10.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2692   11.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2692    7.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4210    6.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4797    4.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6901    4.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.0650    7.8148    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.0650    6.4142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0650    9.2153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6645    7.8148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4656    7.8148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2671    2.9005    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.2671    1.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2671    4.3012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8665    2.9005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6614    2.9005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  6  0  0  0
  2 12  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
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 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
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 19 20  1  0  0  0  0
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 21 16  1  0  0  0  0
 15 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 15  1  0  0  0  0
 22 27  1  0  0  0  0
 25 28  1  0  0  0  0
 19 29  1  0  0  0  0
 30 28  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 30  1  0  0  0  0
  8 36  1  0  0  0  0
 31 37  1  0  0  0  0
 34 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 35  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 39 44  1  0  0  0  0
 44 45  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  2  0  0  0  0
 46 49  2  0  0  0  0
 46 50  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  2  0  0  0  0
 51 54  2  0  0  0  0
 51 55  1  0  0  0  0
M  END
>  <Mol_ID> (2,362)
2366

>  <Formula> (2,362)
C37H44Cl2N2O14

>  <MolWeight> (2,362)
811.65626

>  <Cat> (2,362)
S9424

>  <Name> (2,362)
Liensinine diperchlorate

>  <Target> (2,362)
Autophagy,Mitophagy

>  <Form> (2,362)
free base

>  <CAS> (2,362)
5088-90-4

>  <URL> (2,362)
https://www.selleckchem.com/products/liensinine-diperchlorate.html

$$$$
S9001 Malic acid.cdx
csChFnd80/04182514562D

  9  8  0  0  0  0  0  0  0  0999 V2000
    4.8499    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    1.4002    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6374    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    3.5003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    1.4002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
M  END
>  <Mol_ID> (2,363)
2367

>  <Formula> (2,363)
C4H6O5

>  <MolWeight> (2,363)
134.08744

>  <Cat> (2,363)
S9001

>  <Name> (2,363)
Malic acid

>  <Synonyms> (2,363)
Hydroxybutanedioic acid, 2-Hydroxysuccinic acid

>  <Target> (2,363)
Others

>  <Form> (2,363)
free base

>  <CAS> (2,363)
6915-15-7

>  <URL> (2,363)
https://www.selleckchem.com/products/malic-acid.html

$$$$

csChFnd80/04182514562D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1093    4.1457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
 14 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 15  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
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 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 16 25  1  1  0  0  0
  7 26  3  0  0  0  0
M  END
>  <Mol_ID> (2,364)
2368

>  <Formula> (2,364)
C17H12F3NO4S

>  <MolWeight> (2,364)
383.3416896

>  <Cat> (2,364)
S8352

>  <Name> (2,364)
PT2385

>  <Synonyms> (2,364)
N/A

>  <Target> (2,364)
HIF

>  <Form> (2,364)
Free Base

>  <CAS> (2,364)
1672665-49-4

>  <URL> (2,364)
http://www.selleckchem.com/products/pt2385.html

$$$$

csChFnd80/04182514562D

 23 26  0  0  0  0  0  0  0  0999 V2000
    5.4018    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4018    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6142    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8266    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8266    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6142    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0703    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2474    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0703    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    3.8641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2683    4.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    3.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 17 21  1  1  0  0  0
 12 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,365)
2369

>  <Formula> (2,365)
C16H20BrN5O

>  <MolWeight> (2,365)
378.2669

>  <Cat> (2,365)
S8526

>  <Name> (2,365)
GDC-0575 (ARRY-575)

>  <Synonyms> (2,365)
RG7741

>  <Target> (2,365)
Chk

>  <Form> (2,365)
Free Base

>  <CAS> (2,365)
1196541-47-5

>  <URL> (2,365)
http://www.selleckchem.com/products/gdc-0575.html

$$$$

csChFnd80/04182514562D

 34 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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 10  5  1  0  0  0  0
  3 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 21  1  0  0  0  0
 12 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 12  1  0  0  0  0
 30 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (2,366)
2370

>  <Formula> (2,366)
C23H14ClF3N6O

>  <MolWeight> (2,366)
482.8450696

>  <Cat> (2,366)
S8560

>  <Name> (2,366)
Seletalisib (UCB-5857)

>  <Synonyms> (2,366)
N/A

>  <Target> (2,366)
PI3K

>  <Form> (2,366)
Free Base

>  <CAS> (2,366)
1362850-20-1

>  <URL> (2,366)
http://www.selleckchem.com/products/seletalisib-ucb-5857.html

$$$$

csChFnd80/04182514562D

 22 26  0  0  0  0  0  0  0  0999 V2000
    2.1544    2.2034    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1544    0.8034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    0.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,367)
2371

>  <Formula> (2,367)
C16H15FN4O

>  <MolWeight> (2,367)
298.3149032

>  <Cat> (2,367)
S8592

>  <Name> (2,367)
Pamiparib (BGB-290)

>  <Synonyms> (2,367)
N/A

>  <Target> (2,367)
PARP

>  <Form> (2,367)
Free Base

>  <CAS> (2,367)
1446261-44-4

>  <URL> (2,367)
http://www.selleckchem.com/products/bgb-290.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (2,368)
2372

>  <Formula> (2,368)
C29H29FN4O

>  <MolWeight> (2,368)
468.5651632

>  <Cat> (2,368)
S8609

>  <Name> (2,368)
Derazantinib(ARQ-087)

>  <Synonyms> (2,368)
N/A

>  <Target> (2,368)
FGFR

>  <Form> (2,368)
Free Base

>  <CAS> (2,368)
1234356-69-4

>  <URL> (2,368)
http://www.selleckchem.com/products/derazantinib.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (2,369)
2373

>  <Formula> (2,369)
C34H34Cl2F3NO3

>  <MolWeight> (2,369)
632.5398696

>  <Cat> (2,369)
S8689

>  <Name> (2,369)
Abequolixron (RGX-104)

>  <Synonyms> (2,369)
N/A

>  <Target> (2,369)
Liver X Receptor

>  <Form> (2,369)
Free Base

>  <CAS> (2,369)
610318-03-1

>  <URL> (2,369)
http://www.selleckchem.com/products/rgx-104.html

$$$$

csChFnd80/04182514562D

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>  <Mol_ID> (2,370)
2374

>  <Formula> (2,370)
C20H21N3O5S

>  <MolWeight> (2,370)
415.46284

>  <Cat> (2,370)
S8714

>  <Name> (2,370)
INCB057643

>  <Synonyms> (2,370)
N/A

>  <Target> (2,370)
Epigenetic Reader Domain

>  <Form> (2,370)
Free Base

>  <CAS> (2,370)
1820889-23-3

>  <URL> (2,370)
http://www.selleckchem.com/products/incb057643.html

$$$$

csChFnd80/04182514562D

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  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  4  9  1  0  0  0  0
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 14  9  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
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 18 19  1  0  0  0  0
 19  7  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24  8  1  0  0  0  0
 14 25  1  0  0  0  0
 12 29  1  0  0  0  0
 25 26  1  0  0  0  0
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 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (2,375)
2379

>  <Formula> (2,375)
C17H20F3N7O2

>  <MolWeight> (2,375)
411.3816096

>  <Cat> (2,375)
S8738

>  <Name> (2,375)
Bimiralisib (PQR309)

>  <Synonyms> (2,375)
N/A

>  <Target> (2,375)
mTOR,PI3K

>  <Form> (2,375)
Free Base

>  <CAS> (2,375)
1225037-39-7

>  <URL> (2,375)
http://www.selleckchem.com/products/pqr309-bimiralisib.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (2,376)
2380

>  <Formula> (2,376)
C26H26FN7O2

>  <MolWeight> (2,376)
487.5287432

>  <Cat> (2,376)
S8741

>  <Name> (2,376)
Avitinib (AC0010)

>  <Synonyms> (2,376)
Abivertinib

>  <Target> (2,376)
BTK,EGFR

>  <Form> (2,376)
Free Base

>  <CAS> (2,376)
1557267-42-1

>  <URL> (2,376)
http://www.selleckchem.com/products/avitinib-ac0010.html

$$$$

csChFnd80/04182514562D

 36 39  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,377)
2381

>  <Formula> (2,377)
C25H25F3N4O4

>  <MolWeight> (2,377)
502.4856096

>  <Cat> (2,377)
S8745

>  <Name> (2,377)
Naporafenib (LXH254)

>  <Synonyms> (2,377)
N/A

>  <Target> (2,377)
Raf

>  <Form> (2,377)
Free Base

>  <CAS> (2,377)
1800398-38-2

>  <URL> (2,377)
http://www.selleckchem.com/products/lxh254.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (2,378)
2382

>  <Formula> (2,378)
C22H18N4

>  <MolWeight> (2,378)
338.40512

>  <Cat> (2,378)
S8749

>  <Name> (2,378)
MBQ-167

>  <Synonyms> (2,378)
N/A

>  <Target> (2,378)
Rho

>  <Form> (2,378)
Free Base

>  <CAS> (2,378)
2097938-73-1

>  <URL> (2,378)
http://www.selleckchem.com/products/mbq-167.html

$$$$

csChFnd80/04182514562D

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,379)
2383

>  <Formula> (2,379)
C21H25F3N6O2

>  <MolWeight> (2,379)
450.4574096

>  <Cat> (2,379)
S8752

>  <Name> (2,379)
leniolisib (CDZ 173)

>  <Synonyms> (2,379)
N/A

>  <Target> (2,379)
PI3K

>  <Form> (2,379)
Free Base

>  <CAS> (2,379)
1354690-24-6

>  <URL> (2,379)
http://www.selleckchem.com/products/leniolisib-cdz-173.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (2,380)
2384

>  <Formula> (2,380)
C19H15N3O6S

>  <MolWeight> (2,380)
413.4039

>  <Cat> (2,380)
S8754

>  <Name> (2,380)
Alofanib (RPT835)

>  <Synonyms> (2,380)
N/A

>  <Target> (2,380)
FGFR

>  <Form> (2,380)
Free Base

>  <CAS> (2,380)
1612888-66-0

>  <URL> (2,380)
http://www.selleckchem.com/products/alofanib-rpt835.html

$$$$

csChFnd80/04182514562D

 33 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,381)
2385

>  <Formula> (2,381)
C24H21BrFN5O2

>  <MolWeight> (2,381)
510.3582432

>  <Cat> (2,381)
S8757

>  <Name> (2,381)
Ripretinib (DCC-2618)

>  <Synonyms> (2,381)
N/A

>  <Target> (2,381)
c-Kit,PDGFR

>  <Form> (2,381)
Free Base

>  <CAS> (2,381)
1442472-39-0

>  <URL> (2,381)
http://www.selleckchem.com/products/ripretinib-dcc-2618.html

$$$$

csChFnd80/04182514562D

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>  <Mol_ID> (2,382)
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1448584-12-0

>  <URL> (2,382)
http://www.selleckchem.com/products/s55746-s055746-bcl201.html

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csChFnd80/04182514562D

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2387

>  <Formula> (2,383)
C29H24FN7O

>  <MolWeight> (2,383)
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>  <Cat> (2,383)
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Adavivint (SM04690)

>  <Synonyms> (2,383)
Lorecivivint

>  <Target> (2,383)
Wnt/beta-catenin

>  <Form> (2,383)
Free Base

>  <CAS> (2,383)
1467093-03-3

>  <URL> (2,383)
http://www.selleckchem.com/products/adavivint.html

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csChFnd80/04182514562D

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2388

>  <Formula> (2,384)
C19H15ClN2O4S2

>  <MolWeight> (2,384)
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>  <Cat> (2,384)
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Lanifibranor (IVA-337)

>  <Synonyms> (2,384)
N/A

>  <Target> (2,384)
PPAR

>  <Form> (2,384)
Free Base

>  <CAS> (2,384)
927961-18-0

>  <URL> (2,384)
http://www.selleckchem.com/products/lanifibranor-iva-337.html

$$$$

csChFnd80/04182514562D

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>  <Formula> (2,385)
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N/A

>  <Target> (2,385)
HIF

>  <Form> (2,385)
Free Base

>  <CAS> (2,385)
1429054-28-3

>  <URL> (2,385)
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S9002 L-Fucose.cdx
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>  <Cat> (2,386)
S9002

>  <Name> (2,386)
L-Fucose

>  <Synonyms> (2,386)
6-Deoxy-L-Galactose, L-fucopyranose

>  <Target> (2,386)
Others

>  <Form> (2,386)
free base

>  <CAS> (2,386)
2438-80-4

>  <URL> (2,386)
https://www.selleckchem.com/products/l-fucose.html

$$$$
S9007 2'-Deoxyguanosine monohydrate.cdx
csChFnd80/04182514562D

 19 21  0  0  0  0  0  0  0  0999 V2000
    7.7229    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8689    1.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7361    2.2150    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4046    1.7821    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9723    0.4505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5818    2.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4043    4.0473    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7357    3.6148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9714    5.3787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7941    6.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9709    7.6439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6396    7.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4323    7.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4323    9.3106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147    7.2104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4277    5.1106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6399    5.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 12 19  2  0  0  0  0
  9 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,387)
2391

>  <Formula> (2,387)
C10H13N5O4

>  <MolWeight> (2,387)
267.24132

>  <Cat> (2,387)
S9007

>  <Name> (2,387)
2'-Deoxyguanosine monohydrate

>  <Synonyms> (2,387)
2'-Deoxy-D-guanosine

>  <Target> (2,387)
Others

>  <Form> (2,387)
free base

>  <CAS> (2,387)
961-07-9

>  <URL> (2,387)
https://www.selleckchem.com/products/2-deoxyguanosine-monohydrate.html

$$$$
S9015 Homoharringtonine.cdx
csChFnd80/04182514562D

 40 44  0  0  0  0  0  0  0  0999 V2000
    9.6971    2.8320    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3536    3.1498    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3382    1.5555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4219    4.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8903    3.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2274    2.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2197    4.5434    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0769    3.7797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6971    0.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7320    1.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5466    5.0564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1445    2.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2274    0.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1438    5.4521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3536    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9257    6.3833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8080    2.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8169    4.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2358    6.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8080    0.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4477    2.7038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7244    5.8983    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5328    3.6626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4477    0.4292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6504    1.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5236    7.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3807    5.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0344    6.9630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6497    8.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3718    6.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4824    9.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0950    5.8481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5668    7.7546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5807   10.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8505   11.5512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0267   11.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8740    9.8453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  1  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  2  0  0  0  0
  7 15  1  6  0  0  0
  7 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 11 17  1  0  0  0  0
 13 18  2  0  0  0  0
 13 16  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 22  2  0  0  0  0
 20 24  1  0  0  0  0
 20 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  1  0  0  0
 26 27  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  2  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 34 40  1  0  0  0  0
M  END
>  <Mol_ID> (2,388)
2392

>  <Formula> (2,388)
C29H39NO9

>  <MolWeight> (2,388)
545.62126

>  <Cat> (2,388)
S9015

>  <Name> (2,388)
Homoharringtonine (CGX-635)

>  <Synonyms> (2,388)
Omacetaxine mepesuccinate, HHT, Myelostat, NSC 141633

>  <Target> (2,388)
STAT

>  <Form> (2,388)
free Base

>  <CAS> (2,388)
26833-87-4

>  <URL> (2,388)
https://www.selleckchem.com/products/homoharringtonine.html

$$$$
S9055 Salvianolic acid A.cdx
csChFnd80/04182514562D

 36 38  0  0  0  0  0  0  0  0999 V2000
    3.6566    5.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8690    6.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4523    6.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7499    2.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7499    3.4964    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8856    3.4704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3221    3.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6566    4.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1218    4.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5405    4.1947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0815    5.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3842    1.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7181    6.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2235    5.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9639    4.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5973    2.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7181    7.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1756    2.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1756    3.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5032    5.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5383    1.3986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3221    2.0982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4600    3.4891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2235    4.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2939    6.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5973    3.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5170    8.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4523    7.6817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9631    1.3977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3795    4.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9393    5.5658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3842    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2939    7.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9387    8.3551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8089    1.4033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  8  1  2  0  0  0  0
 11  2  2  0  0  0  0
 14  3  2  0  0  0  0
 28  3  1  0  0  0  0
  5  4  1  6  0  0  0
 21  4  2  0  0  0  0
 29  4  1  0  0  0  0
  5 10  1  0  0  0  0
 15  5  1  0  0  0  0
  6  8  1  0  0  0  0
  9  6  2  0  0  0  0
  7  9  1  0  0  0  0
 10  7  1  0  0  0  0
 22  7  2  0  0  0  0
 23  8  1  0  0  0  0
 25 11  1  0  0  0  0
 12 18  1  0  0  0  0
 16 12  2  0  0  0  0
 32 12  1  0  0  0  0
 13 20  1  0  0  0  0
 31 13  1  0  0  0  0
 13 17  2  0  0  0  0
 24 14  1  0  0  0  0
 34 14  1  0  0  0  0
 19 15  1  0  0  0  0
 36 16  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 35 17  1  0  0  0  0
 18 19  2  0  0  0  0
 30 19  1  0  0  0  0
 20 25  2  0  0  0  0
 23 24  2  0  0  0  0
 33 25  1  0  0  0  0
 26 30  2  0  0  0  0
 27 33  2  0  0  0  0
M  END
>  <Mol_ID> (2,389)
2393

>  <Formula> (2,389)
C26H22O10

>  <MolWeight> (2,389)
494.44688

>  <Cat> (2,389)
S9055

>  <Name> (2,389)
Salvianolic acid A

>  <Synonyms> (2,389)
Dan Phenolic Acid A

>  <Target> (2,389)
Immunology & Inflammation related

>  <Form> (2,389)
free base

>  <CAS> (2,389)
96574-01-5

>  <URL> (2,389)
https://www.selleckchem.com/products/salvianolic-acid-a.html

$$$$
S9063 Harringtonine.cdx
csChFnd80/04182514562D

 39 43  0  0  0  0  0  0  0  0999 V2000
    7.8853    2.8208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.4689    1.5405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6132    4.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9061    3.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4125    2.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4248    4.5741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8441    0.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8671    1.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7214    5.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1391    3.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4173    0.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2435    3.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0124    9.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5124    3.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0124   12.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2405    3.7221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  4 10  2  0  0  0  0
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  6 13  2  0  0  0  0
  7 14  1  6  0  0  0
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  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
 10 16  1  0  0  0  0
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 12 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 21  2  0  0  0  0
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 19 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  6  0  0  0
 25 26  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  2  0  0  0  0
 32 35  1  0  0  0  0
 32 36  1  0  0  0  0
 32 37  1  0  0  0  0
 33 38  1  0  0  0  0
  2 39  1  1  0  0  0
M  END
>  <Mol_ID> (2,390)
2394

>  <Formula> (2,390)
C28H37NO9

>  <MolWeight> (2,390)
531.59468

>  <Cat> (2,390)
S9063

>  <Name> (2,390)
Harringtonine

>  <Synonyms> (2,390)
FH15975

>  <Target> (2,390)
Antiviral

>  <Form> (2,390)
free base

>  <CAS> (2,390)
26833-85-2

>  <URL> (2,390)
https://www.selleckchem.com/products/harringtonine.html

$$$$
S9080 Anhydroicaritin.cdx
csChFnd80/04182514562D

 27 29  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9117    6.2998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 20 21  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7 11  2  0  0  0  0
  3 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
  1 22  1  0  0  0  0
  6 23  1  0  0  0  0
 24 23  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,391)
2395

>  <Formula> (2,391)
C21H20O6

>  <MolWeight> (2,391)
368.3799

>  <Cat> (2,391)
S9080

>  <Name> (2,391)
Anhydroicaritin

>  <Synonyms> (2,391)
Cycloicaritin

>  <Target> (2,391)
Others

>  <Form> (2,391)
free base

>  <CAS> (2,391)
118525-40-9

>  <URL> (2,391)
https://www.selleckchem.com/products/anhydroicaritin.html

$$$$
S9089 Magnoflorine.cdx
csChFnd80/04182514562D

 26 29  0  0  0  0  0  0  0  0999 V2000
    7.2747    3.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    3.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    1.7725    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8498    3.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.0725    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8498    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    5.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    5.9725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    3.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.9725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.2725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    7.3725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.8725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.3725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  7  1  1  0  0  0  0
  4  2  1  0  0  0  0
  9  2  1  0  0  0  0
  5  3  1  0  0  0  0
  8  3  1  0  0  0  0
  3 26  1  6  0  0  0
 10  4  1  0  0  0  0
  6  4  2  0  0  0  0
 21  5  1  0  0  0  0
 22  5  1  0  0  0  0
 13  5  1  0  0  0  0
  6  8  1  0  0  0  0
 16  6  1  0  0  0  0
 12  7  2  0  0  0  0
 15  7  1  0  0  0  0
 18  9  1  0  0  0  0
 11  9  2  0  0  0  0
 14 10  2  0  0  0  0
 19 10  1  0  0  0  0
 11 12  1  0  0  0  0
 20 11  1  0  0  0  0
 13 15  1  0  0  0  0
 23 14  1  0  0  0  0
 17 14  1  0  0  0  0
 17 16  2  0  0  0  0
 24 20  1  0  0  0  0
 25 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,392)
2396

>  <Formula> (2,392)
C20H24NO4+

>  <MolWeight> (2,392)
342.40886

>  <Cat> (2,392)
S9089

>  <Name> (2,392)
Magnoflorine

>  <Synonyms> (2,392)
Escholin, Thalictrin

>  <Target> (2,392)
Tyrosinase

>  <Form> (2,392)
free base

>  <CAS> (2,392)
2141-09-5

>  <URL> (2,392)
https://www.selleckchem.com/products/magnoflorine.html

$$$$

csChFnd80/04182514562D

 25 28  0  0  0  0  0  0  0  0999 V2000
    3.5543    4.1637    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5543    2.7637    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6490    1.8909    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0139    2.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6212    3.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0139    4.7250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6490    5.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229    4.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229    2.3311    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6593    6.8588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0117    7.2211    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2970    5.5065    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0017    6.2311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.7640    7.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3375    6.4015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3037    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  1  7  1  6  0  0  0
  1  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13  1  1  0  0  0  0
 12 14  1  0  0  0  0
 14  6  1  0  0  0  0
 12 15  1  1  0  0  0
 14 15  1  1  0  0  0
  4 16  1  0  0  0  0
 10 17  1  1  0  0  0
  2 18  1  1  0  0  0
  3 19  1  1  0  0  0
 13 20  1  6  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
  7 23  2  0  0  0  0
  9 24  1  0  0  0  0
 16 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,393)
2397

>  <Formula> (2,393)
C20H28O5

>  <MolWeight> (2,393)
348.43332

>  <Cat> (2,393)
S9101

>  <Name> (2,393)
Ingenol

>  <Target> (2,393)
PKC

>  <Form> (2,393)
free base

>  <CAS> (2,393)
30220-46-3

>  <URL> (2,393)
https://www.selleckchem.com/products/ingenol.html

$$$$
S9133 Chicoric acid.cdx
csChFnd80/04182514562D

 34 35  0  0  0  0  0  0  0  0999 V2000
   10.9119    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 13 17  2  0  0  0  0
 15 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  2  0  0  0  0
 25 29  2  0  0  0  0
 25 30  1  0  0  0  0
 26 29  1  0  0  0  0
 27 31  2  0  0  0  0
 27 32  1  0  0  0  0
 28 31  1  0  0  0  0
 29 33  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Mol_ID> (2,394)
2398

>  <Formula> (2,394)
C22H18O12

>  <MolWeight> (2,394)
474.37112

>  <Cat> (2,394)
S9133

>  <Name> (2,394)
Chicoric acid

>  <Synonyms> (2,394)
Dicaffeoyltartaric acid

>  <Target> (2,394)
Others

>  <Form> (2,394)
free base

>  <CAS> (2,394)
70831-56-0

>  <URL> (2,394)
https://www.selleckchem.com/products/chicoric-acid.html

$$$$
S9143 Ammonium Glycyrrhizate.cdx
csChFnd80/04182514562D

 62 67  0  0  0  0  0  0  0  0999 V2000
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Ammonium Glycyrrhizate

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Glycamil, Glycyrram

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free base

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53956-04-0

>  <URL> (2,395)
https://www.selleckchem.com/products/ammonium-glycyrrhizate.html

$$$$
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csChFnd80/04182514562D

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Praeruptorin E

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Calcium Channel

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free base

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78478-28-1

>  <URL> (2,396)
https://www.selleckchem.com/products/praeruptorin-e.html

$$$$
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csChFnd80/04182514562D

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S9172

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Phellodendrine

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>  <Form> (2,397)
free base

>  <CAS> (2,397)
6873-13-8

>  <URL> (2,397)
https://www.selleckchem.com/products/phellodendrine.html

$$$$
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csChFnd80/04182514562D

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M  END
>  <Mol_ID> (2,398)
2402

>  <Formula> (2,398)
C37H43ClN2O10

>  <MolWeight> (2,398)
711.19772

>  <Cat> (2,398)
S9186

>  <Name> (2,398)
Liensinine perchlorate

>  <Target> (2,398)
Others

>  <Form> (2,398)
free base

>  <CAS> (2,398)
2385-63-9

>  <URL> (2,398)
https://www.selleckchem.com/products/liensinine-perchlorate.html

$$$$
S9188 Magnoflorinechloride.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (2,399)
2403

>  <Formula> (2,399)
C20H24ClNO4

>  <MolWeight> (2,399)
377.86186

>  <Cat> (2,399)
S9188

>  <Name> (2,399)
Magnoflorine chloride

>  <Synonyms> (2,399)
Escholine chloride, Thalictrine chloride, Corytuberine methochloride

>  <Target> (2,399)
Others

>  <Form> (2,399)
free base

>  <CAS> (2,399)
6681-18-1

>  <URL> (2,399)
https://www.selleckchem.com/products/magnoflorinechloride.html

$$$$
S9200 Pneumocandin B0.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (2,400)
2404

>  <Formula> (2,400)
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>  <MolWeight> (2,400)
1065.2136

>  <Cat> (2,400)
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>  <Name> (2,400)
Pneumocandin B0

>  <Synonyms> (2,400)
L-688786

>  <Target> (2,400)
Fungal

>  <Form> (2,400)
free base

>  <CAS> (2,400)
135575-42-7

>  <URL> (2,400)
https://www.selleckchem.com/products/pneumocandin-b0.html

$$$$
S9245 Phellodendrine chloride.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (2,401)
2405

>  <Formula> (2,401)
C20H24ClNO4

>  <MolWeight> (2,401)
377.86186

>  <Cat> (2,401)
S9245

>  <Name> (2,401)
Phellodendrine chloride

>  <Target> (2,401)
Immunology & Inflammation related

>  <Form> (2,401)
free base

>  <CAS> (2,401)
104112-82-5

>  <URL> (2,401)
https://www.selleckchem.com/products/phellodendrine-chloride.html

$$$$
S9295 Dauricine.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (2,402)
2406

>  <Formula> (2,402)
C38H44N2O6

>  <MolWeight> (2,402)
624.76576

>  <Cat> (2,402)
S9295

>  <Name> (2,402)
Dauricine

>  <Target> (2,402)
NF-¦ÊB

>  <Form> (2,402)
free base

>  <CAS> (2,402)
524-17-4

>  <URL> (2,402)
https://www.selleckchem.com/products/dauricine.html

$$$$
S9321 Topotecan.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (2,403)
2407

>  <Formula> (2,403)
C23H23N3O5

>  <MolWeight> (2,403)
421.44582

>  <Cat> (2,403)
S9321

>  <Name> (2,403)
Topotecan

>  <Synonyms> (2,403)
NSC609699,Nogitecan,SKFS 104864A

>  <Target> (2,403)
Topoisomerase

>  <Form> (2,403)
free base

>  <CAS> (2,403)
123948-87-8

>  <URL> (2,403)
https://www.selleckchem.com/products/topotecan.html

$$$$
S9326 Scopolamine.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (2,404)
2408

>  <Formula> (2,404)
C17H21NO4

>  <MolWeight> (2,404)
303.35294

>  <Cat> (2,404)
S9326

>  <Name> (2,404)
Scopolamine

>  <Synonyms> (2,404)
Skopolamin

>  <Target> (2,404)
AChR

>  <Form> (2,404)
free base

>  <CAS> (2,404)
51-34-3

>  <URL> (2,404)
https://www.selleckchem.com/products/scopolamine.html

$$$$
S9500 Valbenazine tosylate.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (2,405)
2409

>  <Formula> (2,405)
C38H54N2O10S2

>  <MolWeight> (2,405)
762.97276

>  <Cat> (2,405)
S9500

>  <Name> (2,405)
Valbenazine tosylate

>  <Synonyms> (2,405)
NBI-98854

>  <Target> (2,405)
VMAT

>  <Form> (2,405)
free base

>  <CAS> (2,405)
1639208-54-0

>  <URL> (2,405)
https://www.selleckchem.com/products/valbenazine-tosylate.html

$$$$
S9327 Carboprost.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (2,406)
2410

>  <Formula> (2,406)
C21H36O5

>  <MolWeight> (2,406)
368.50754

>  <Cat> (2,406)
S9327

>  <Name> (2,406)
Carboprost

>  <Target> (2,406)
Prostaglandin Receptor

>  <Form> (2,406)
free base

>  <CAS> (2,406)
35700-23-3

>  <URL> (2,406)
https://www.selleckchem.com/products/carboprost.html

$$$$
S9046 Berberine.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (2,407)
2411

>  <Formula> (2,407)
C20H18NO4+

>  <MolWeight> (2,407)
336.36122

>  <Cat> (2,407)
S9046

>  <Name> (2,407)
Berberine

>  <Synonyms> (2,407)
Umbellatine

>  <Target> (2,407)
Bacterial

>  <Form> (2,407)
free base

>  <CAS> (2,407)
2086-83-1

>  <URL> (2,407)
https://www.selleckchem.com/products/berberine.html

$$$$
S9010 Bevirimat.cdx
csChFnd80/04182514562D

 46 50  0  0  0  0  0  0  0  0999 V2000
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HIV Protease

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free base

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174022-42-5

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EGFR

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Free Base

>  <CAS> (2,409)
136831-48-6

>  <URL> (2,409)
http://www.selleck.cn/products/rg-13022.html

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csChFnd80/04182514562D

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free base

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486-56-6

>  <URL> (2,410)
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OAT

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free base

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1352792-74-5

>  <URL> (2,411)
http://selleckchem.com/products/verinurad-rdea3170.html

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 30 25  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,412)
2416

>  <Formula> (2,412)
C24H29N5O3

>  <MolWeight> (2,412)
435.51876

>  <Cat> (2,412)
S8772

>  <Name> (2,412)
LY 3200882

>  <Synonyms> (2,412)
N/A

>  <Target> (2,412)
TGF-beta/Smad

>  <Form> (2,412)
Free Base

>  <CAS> (2,412)
1898283-02-7

>  <URL> (2,412)
http://www.selleckchem.com/products/ly3200882.html

$$$$

csChFnd80/04182514562D

 32 35  0  0  0  0  0  0  0  0999 V2000
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    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 12  1  0  0  0  0
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 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  2  0  0  0  0
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 25 19  1  0  0  0  0
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 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,413)
2417

>  <Formula> (2,413)
C25H27N5O2

>  <MolWeight> (2,413)
429.51418

>  <Cat> (2,413)
S8777

>  <Name> (2,413)
Evobrutinib (M-2951)

>  <Synonyms> (2,413)
MSC-2364447C

>  <Target> (2,413)
BTK

>  <Form> (2,413)
Free Base

>  <CAS> (2,413)
1415823-73-2

>  <URL> (2,413)
http://www.selleckchem.com/products/evobrutinib.html

$$$$

csChFnd80/04182514562D

 33 35  0  0  0  0  0  0  0  0999 V2000
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  1  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 30 25  1  0  0  0  0
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 31 32  1  0  0  0  0
 26 33  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,414)
2418

>  <Formula> (2,414)
C22H21F3N6O2

>  <MolWeight> (2,414)
458.4363496

>  <Cat> (2,414)
S8801

>  <Name> (2,414)
CC-90003

>  <Synonyms> (2,414)
N/A

>  <Target> (2,414)
ERK

>  <Form> (2,414)
Free Base

>  <CAS> (2,414)
1621999-82-3

>  <URL> (2,414)
http://www.selleckchem.com/products/cc-90003.html

$$$$

csChFnd80/04182514562D

 10 10  0  0  0  0  0  0  0  0999 V2000
    4.8536    1.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
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  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
>  <Mol_ID> (2,415)
2419

>  <Formula> (2,415)
C6H6N2O2

>  <MolWeight> (2,415)
138.12404

>  <Cat> (2,415)
S9449

>  <Name> (2,415)
Urocanic acid

>  <Synonyms> (2,415)
N/A

>  <Target> (2,415)
Others

>  <Form> (2,415)
Free Base

>  <CAS> (2,415)
104-98-3

>  <URL> (2,415)
http://www.selleckchem.com/products/urocanic-acid.html

$$$$

csChFnd80/04182514562D

 13 12  0  0  0  0  0  0  0  0999 V2000
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
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  6  8  1  0  0  0  0
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  8 10  1  0  0  0  0
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 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,416)
2420

>  <Formula> (2,416)
C11H22O2

>  <MolWeight> (2,416)
186.29118

>  <Cat> (2,416)
S9454

>  <Name> (2,416)
Undecanoic acid

>  <Synonyms> (2,416)
Undecylic acid

>  <Target> (2,416)
Others

>  <Form> (2,416)
Free Base

>  <CAS> (2,416)
112-37-8

>  <URL> (2,416)
http://www.selleckchem.com/products/undecanoic-acid.html

$$$$

csChFnd80/04182514562D

 13 13  0  0  0  0  0  0  0  0999 V2000
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  3 10  1  0  0  0  0
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  8 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,417)
2422

>  <Formula> (2,417)
C11H22ClN

>  <MolWeight> (2,417)
203.75208

>  <Cat> (2,417)
S9459

>  <Name> (2,417)
Mecamylamine Hydrochloride

>  <Synonyms> (2,417)
N/A

>  <Target> (2,417)
AChR

>  <Form> (2,417)
Hydrochloride

>  <CAS> (2,417)
826-39-1

>  <URL> (2,417)
N/A

$$$$

csChFnd80/04182514562D

 15 16  0  0  0  0  0  0  0  0999 V2000
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    2.1141    5.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <Mol_ID> (2,418)
2423

>  <Formula> (2,418)
C11H12N2O2

>  <MolWeight> (2,418)
204.22518

>  <Cat> (2,418)
S9460

>  <Name> (2,418)
Ethotoin

>  <Synonyms> (2,418)
N/A

>  <Target> (2,418)
Sodium Channel

>  <Form> (2,418)
Free Base

>  <CAS> (2,418)
86-35-1

>  <URL> (2,418)
N/A

$$$$

csChFnd80/04182514562D

 19 18  0  0  0  0  0  0  0  0999 V2000
    6.0619    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2743    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2743    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3364    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5489    2.7998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7613    2.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9583    1.4342    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
A   19
n
M  END
>  <Mol_ID> (2,419)
2424

>  <Formula> (2,419)
C14H21NO3R

>  <MolWeight> (2,419)
251.32144

>  <Cat> (2,419)
S9461

>  <Name> (2,419)
Benzonatate

>  <Synonyms> (2,419)
Benzononatine

>  <Target> (2,419)
Sodium Channel

>  <Form> (2,419)
Free Base

>  <CAS> (2,419)
32760-16-0

>  <URL> (2,419)
https://www.selleckchem.com/products/benzonatate.html

$$$$

csChFnd80/04182514562D

 42 41  0  0  0  0  0  0  0  0999 V2000
    9.6973   13.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6973   15.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9098   13.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4849   13.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4849   16.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9098   11.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2725   13.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2725   15.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4849   17.4846    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.1238   11.1874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6990   11.1893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8849   17.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0849   17.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4849   18.8846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1238    9.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371   11.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    9.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    9.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.6884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521    5.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8448    2.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0650    4.8894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0587    3.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8448    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.2436    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4436    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8448    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7963   17.3361    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    8.2110    1.3848    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  2  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 35 36  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
M  END
>  <Mol_ID> (2,420)
2425

>  <Formula> (2,420)
C32H52Br2N4O4

>  <MolWeight> (2,420)
716.58768

>  <Cat> (2,420)
S9463

>  <Name> (2,420)
Demecarium Bromide

>  <Synonyms> (2,420)
N/A

>  <Target> (2,420)
AChR

>  <Form> (2,420)
Bromide

>  <CAS> (2,420)
56-94-0

>  <URL> (2,420)
N/A

$$$$

csChFnd80/04182514562D

 23 25  0  0  0  0  0  0  0  0999 V2000
    0.8768    1.8909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1142    1.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8768    3.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3195    1.8909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1836    0.8310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1142    3.9783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4855    0.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3195    3.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1836    2.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1981    2.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9823    2.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1981    0.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4033    2.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7557    2.0767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9823    4.1963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4033    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6191    2.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5937    2.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6191    0.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4099    2.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1781    2.7708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4099    0.6725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7  9  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
>  <Mol_ID> (2,421)
2426

>  <Formula> (2,421)
C15H21N5O3

>  <MolWeight> (2,421)
319.35894

>  <Cat> (2,421)
S9466

>  <Name> (2,421)
Methenamine Hippurate

>  <Synonyms> (2,421)
N/A

>  <Target> (2,421)
Bacterial

>  <Form> (2,421)
Hippurate

>  <CAS> (2,421)
5714-73-8

>  <URL> (2,421)
https://www.selleckchem.com/products/methenamine-hippurate.html

$$$$

csChFnd80/04182514562D

 37 39  0  0  0  0  0  0  0  0999 V2000
   11.7284    6.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2154    7.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5956    8.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0825    9.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4627    9.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9497   11.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3299   11.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8168   12.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1971   12.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6840   14.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3482    6.4278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6217    5.5844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6901    2.8351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7070    4.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1853    2.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3969    2.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.5130    4.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4231    5.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8048    4.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2764    3.5192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3667    2.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9968    2.7075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6534    3.2669    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1 11  2  0  0  0  0
  1 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 24 29  2  0  0  0  0
 27 30  1  0  0  0  0
 22 24  1  0  0  0  0
 13 19  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 31 36  2  0  0  0  0
 34 37  1  0  0  0  0
 16 31  1  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,422)
2427

>  <Formula> (2,422)
C31H41ClFNO3

>  <MolWeight> (2,422)
530.1135432

>  <Cat> (2,422)
S9469

>  <Name> (2,422)
Haloperidol Decanoate

>  <Synonyms> (2,422)
N/A

>  <Target> (2,422)
D2R

>  <Form> (2,422)
Decanoate

>  <CAS> (2,422)
74050-97-8

>  <URL> (2,422)
N/A

$$$$

csChFnd80/04182514562D

 39 43  0  0  0  0  0  0  0  0999 V2000
    7.3036    6.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0761    4.1095    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2811    4.8149    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6420    4.1097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4316    2.0008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5086    6.9094    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7159    6.1991    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6466    2.7037    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8545    4.8027    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0669    6.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0805    2.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500    1.9992    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4363    4.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2163    2.6977    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9435    5.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5236    8.3107    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2131    4.0878    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5080    4.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8620    6.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7309    4.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9390    6.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1644    6.2163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7287    9.0159    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9420    8.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4732    0.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3437    1.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9617    5.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6412    5.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8545    0.5933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3882    3.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9444    4.1094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059    4.7983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3822    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3103    9.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7436   10.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5388    5.5121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8839    3.4034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6742    1.3068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  9  1  0  0  0  0
  5  8  1  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
  9 19  1  0  0  0  0
 10  1  2  0  0  0  0
 11  2  1  0  0  0  0
 12 11  1  0  0  0  0
 13  4  1  0  0  0  0
 14 17  1  0  0  0  0
  7 15  1  1  0  0  0
 16  6  1  0  0  0  0
 17 13  1  0  0  0  0
 18  3  1  0  0  0  0
 19 10  1  0  0  0  0
 20  7  1  0  0  0  0
 21  7  1  0  0  0  0
 22 15  2  0  0  0  0
 23 16  1  0  0  0  0
 24 23  1  0  0  0  0
 25  5  1  0  0  0  0
  5 26  1  1  0  0  0
  2 27  1  1  0  0  0
  4 28  1  1  0  0  0
 12 29  1  1  0  0  0
 14 30  1  1  0  0  0
  3 31  1  6  0  0  0
 32 15  1  0  0  0  0
 17 33  1  6  0  0  0
 34 25  1  0  0  0  0
 16 35  1  1  0  0  0
 23 36  1  6  0  0  0
  2  9  1  0  0  0  0
 20 18  1  0  0  0  0
 24 21  1  0  0  0  0
 12  8  1  0  0  0  0
 14  5  1  0  0  0  0
  6 37  1  1  0  0  0
  2  3  1  0  0  0  0
  9 38  1  6  0  0  0
  3  1  1  0  0  0  0
  8 39  1  6  0  0  0
M  END
>  <Mol_ID> (2,423)
2428

>  <Formula> (2,423)
C30H48O6

>  <MolWeight> (2,423)
504.69852

>  <Cat> (2,423)
S9502

>  <Name> (2,423)
Madecassic acid

>  <Synonyms> (2,423)
Brahmic acid

>  <Target> (2,423)
COX,Immunology & Inflammation related,Interleukins,NF-¦ÊB,NOS,TNF-alpha

>  <Form> (2,423)
Free Base

>  <CAS> (2,423)
18449-41-7

>  <URL> (2,423)
http://www.selleckchem.com/products/madecassic-acid.html

$$$$

csChFnd80/04182514562D

 12 12  0  0  0  0  0  0  0  0999 V2000
    0.0044    2.8039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137    2.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4280    2.8025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6408    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8501    2.7963    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8501    4.1912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0605    2.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2512    2.7849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    0.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4221    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2093    0.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  2 11  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,424)
2429

>  <Formula> (2,424)
C8H11NO3

>  <MolWeight> (2,424)
169.17784

>  <Cat> (2,424)
S9507

>  <Name> (2,424)
(?)-Norepinephrine

>  <Synonyms> (2,424)
Arterenol, Levarterenol, L-Noradrenaline

>  <Target> (2,424)
Adrenergic Receptor

>  <Form> (2,424)
Free Base

>  <CAS> (2,424)
51-41-2

>  <URL> (2,424)
http://www.selleckchem.com/products/norepinephrine.html

$$$$

csChFnd80/04182514562D

 17 19  0  0  0  0  0  0  0  0999 V2000
    7.1160    2.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1160    3.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8990    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3332    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8990    4.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3332    4.1707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6830    2.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8990    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.5505    2.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6818    3.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5505    3.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4705    1.3898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2599    2.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1140    3.4714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9526    1.5058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7216    3.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (2,425)
2430

>  <Formula> (2,425)
C11H10BrN5

>  <MolWeight> (2,425)
292.1346

>  <Cat> (2,425)
S9508

>  <Name> (2,425)
Brimonidine

>  <Synonyms> (2,425)
Bromoxidine, UK 14304

>  <Target> (2,425)
Adrenergic Receptor

>  <Form> (2,425)
Free Base

>  <CAS> (2,425)
59803-98-4

>  <URL> (2,425)
http://www.selleckchem.com/products/brimonidine.html

$$$$

csChFnd80/04182514562D

 23 22  0  0  0  0  0  0  0  0999 V2000
    3.8137    2.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6030    2.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3887    2.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1783    2.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1818    4.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3961    4.9225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6068    4.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8098    0.7161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0278    2.8129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    6.3225    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999    6.3187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4037    7.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3849    0.7226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1706    0.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2384    2.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4527    2.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6634    2.1032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8776    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0883    2.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6595    0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8701    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6609    0.2396    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
  6 10  1  0  0  0  0
 14 15  1  0  0  0  0
  3 14  1  0  0  0  0
 16 17  1  0  0  0  0
 19 20  1  0  0  0  0
 18 19  1  0  0  0  0
 21 22  1  0  0  0  0
 18 21  1  0  0  0  0
 17 18  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,426)
2431

>  <Formula> (2,426)
C15H25ClN2O4S

>  <MolWeight> (2,426)
364.888

>  <Cat> (2,426)
S9509

>  <Name> (2,426)
Tiapride Hydrochloride

>  <Synonyms> (2,426)
N/A

>  <Target> (2,426)
Dopamine Receptor

>  <Form> (2,426)
hydrochloride

>  <CAS> (2,426)
51012-33-0

>  <URL> (2,426)
http://www.selleckchem.com/products/tiapride-hydrochloride.html

$$$$

csChFnd80/04182514562D

 21 22  0  0  0  0  0  0  0  0999 V2000
    3.9495    5.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6670    6.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2061    6.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9495    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3653    7.5892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6417    5.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4914    7.5892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2110    5.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1654    3.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2378    8.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0091    8.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3143    5.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6149    8.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8438    8.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5343    5.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1654    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8567    7.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3787    1.3995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3787    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0455    3.3861    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 13  2  0  0  0  0
 11 17  2  0  0  0  0
 12 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,427)
2432

>  <Formula> (2,427)
C19H22ClN

>  <MolWeight> (2,427)
299.83768

>  <Cat> (2,427)
S9510

>  <Name> (2,427)
Protriptyline hydrochloride

>  <Synonyms> (2,427)
N/A

>  <Target> (2,427)
5-HT Receptor

>  <Form> (2,427)
hydrochloride

>  <CAS> (2,427)
1225-55-4

>  <URL> (2,427)
http://www.selleckchem.com/products/protriptyline-hydrochloride.html

$$$$

csChFnd80/04182514562D

 29 29  0  0  0  0  0  0  0  0999 V2000
    8.4870    3.1378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.1378    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6995    5.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.5378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.6378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9296    5.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1948    5.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.1378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    6.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    6.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.6378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5593    0.0029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8730    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  2  0  0  0  0
 14 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 24  2  0  0  0  0
 21 22  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,428)
2433

>  <Formula> (2,428)
C24H37ClN2O2

>  <MolWeight> (2,428)
421.01578

>  <Cat> (2,428)
S9566

>  <Name> (2,428)
Bepridil hydrochloride

>  <Synonyms> (2,428)
CERM 1978

>  <Target> (2,428)
Calcium Channel

>  <Form> (2,428)
hydrochloride

>  <CAS> (2,428)
74764-40-2

>  <URL> (2,428)
http://www.selleckchem.com/products/bepridil-hydrochloride.html

$$$$

csChFnd80/04182514562D

 50 53  0  0  0  0  0  0  0  0999 V2000
   14.7338    4.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5750    5.5671    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.0972    3.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8147    3.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8003    6.1034    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3626    6.2671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7974    5.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5629    2.5641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3626    7.6640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7728   10.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5490   12.5566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2953    8.3457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7728   11.8753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8706    8.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    6.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0725   10.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6477   10.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6343    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2344    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  6  0  0  0
  5  7  1  0  0  0  0
  6 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  1  1  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  1  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  6  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 34  2  0  0  0  0
 31 32  1  0  0  0  0
 32 35  1  0  0  0  0
 33 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 36 40  1  0  0  0  0
 37 41  1  0  0  0  0
 37 42  2  0  0  0  0
 41 43  2  0  0  0  0
 42 44  1  0  0  0  0
 43 45  1  0  0  0  0
 44 45  2  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46 49  2  0  0  0  0
 46 50  2  0  0  0  0
M  END
>  <Mol_ID> (2,429)
2434

>  <Formula> (2,429)
C36H49N5O8S

>  <MolWeight> (2,429)
711.86796

>  <Cat> (2,429)
S9567

>  <Name> (2,429)
Indinavir Sulfate

>  <Synonyms> (2,429)
Crixivan, L-735524, MK-639

>  <Target> (2,429)
COVID-19,HIV Protease

>  <Form> (2,429)
Sulfate

>  <CAS> (2,429)
157810-81-6

>  <URL> (2,429)
http://www.selleckchem.com/products/indinavir-sulfate.html

$$$$

csChFnd80/04182514562D

 20 19  0  0  0  0  0  0  0  0999 V2000
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    3.1103    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    3.1103    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
 10  4  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  6  0  0  0
  6  7  1  0  0  0  0
  6  8  1  1  0  0  0
 11 10  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 14 16  1  0  0  0  0
  4 20  1  1  0  0  0
M  END
>  <Mol_ID> (2,430)
2435

>  <Formula> (2,430)
C9H17Cl2N5O3

>  <MolWeight> (2,430)
314.16898

>  <Cat> (2,430)
S9568

>  <Name> (2,430)
Sapropterin Dihydrochloride

>  <Synonyms> (2,430)
Tetrahydrobiopterin Dihydrochloride, R-THBP Dihydrochloride

>  <Target> (2,430)
Hydroxylase

>  <Form> (2,430)
Dihydrochloride

>  <CAS> (2,430)
69056-38-8

>  <URL> (2,430)
http://www.selleckchem.com/products/sapropterin-dihydrochloride.html

$$$$

csChFnd80/04182514562D

 34 37  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 15 17  1  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 19  2  0  0  0  0
 20 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 21  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
 33 34  3  0  0  0  0
M  END
>  <Mol_ID> (2,431)
2436

>  <Formula> (2,431)
C27H25N5O2

>  <MolWeight> (2,431)
451.5197

>  <Cat> (2,431)
S8755

>  <Name> (2,431)
AZ304

>  <Synonyms> (2,431)
N/A

>  <Target> (2,431)
Raf

>  <Form> (2,431)
free base

>  <CAS> (2,431)
942507-42-8

>  <URL> (2,431)
http://www.selleck.cn/products/az304.html

$$$$

csChFnd80/04182514562D

 33 37  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.6663    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
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 12 13  1  0  0  0  0
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 14  9  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 18  1  0  0  0  0
 24 25  2  0  0  0  0
 26 23  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
 31 32  2  0  0  0  0
 29 33  2  0  0  0  0
M  END
>  <Mol_ID> (2,432)
2437

>  <Formula> (2,432)
C25H27N3O5

>  <MolWeight> (2,432)
449.49898

>  <Cat> (2,432)
S8760

>  <Name> (2,432)
Iberdomide (CC220)

>  <Synonyms> (2,432)
N/A

>  <Target> (2,432)
Apoptosis related,E3 Ligase ,E3 ligase Ligand,Immunology & Inflammation related

>  <Form> (2,432)
free base

>  <CAS> (2,432)
1323403-33-3

>  <URL> (2,432)
http://www.selleck.cn/products/iberdomide.html

$$$$

csChFnd80/04182514562D

 22 24  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 10  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 12  1  0  0  0  0
 14 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  2  0  0  0  0
M  END
>  <Mol_ID> (2,433)
2438

>  <Formula> (2,433)
C14H21N5O2S

>  <MolWeight> (2,433)
323.41384

>  <Cat> (2,433)
S8765

>  <Name> (2,433)
Abrocitinib (PF-04965842)

>  <Synonyms> (2,433)
N/A

>  <Target> (2,433)
JAK

>  <Form> (2,433)
free base

>  <CAS> (2,433)
1622902-68-4

>  <URL> (2,433)
http://www.selleck.cn/products/pf-04965842.html

$$$$

csChFnd80/04182514562D

 35 38  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  6 16  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
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 23 18  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 28  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
M  END
>  <Mol_ID> (2,434)
2439

>  <Formula> (2,434)
C24H26FN7O3

>  <MolWeight> (2,434)
479.5067432

>  <Cat> (2,434)
S8780

>  <Name> (2,434)
AZD3229

>  <Synonyms> (2,434)
N/A

>  <Target> (2,434)
c-Kit,PDGFR

>  <Form> (2,434)
free base

>  <CAS> (2,434)
2248003-60-1

>  <URL> (2,434)
http://www.selleck.cn/products/azd3229.html

$$$$

csChFnd80/04182514562D

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    2.4515    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6640    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8764    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8764    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6640    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5137    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 15  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,435)
2440

>  <Formula> (2,435)
C18H11F3N2O

>  <MolWeight> (2,435)
328.2879496

>  <Cat> (2,435)
S8807

>  <Name> (2,435)
PFK158

>  <Synonyms> (2,435)
N/A

>  <Target> (2,435)
Autophagy,PFKFB

>  <Form> (2,435)
free base

>  <CAS> (2,435)
1462249-75-7

>  <URL> (2,435)
http://www.selleck.cn/products/pfk158.html

$$$$

csChFnd80/04182514562D

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    2.9930    2.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1868    6.2833    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9613    6.9908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8055    6.3235    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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   10.2200    1.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2820    4.9296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7063    4.9296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  7  8  1  0  0  0  0
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  4 20  1  0  0  0  0
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M  END
>  <Mol_ID> (2,436)
2441

>  <Formula> (2,436)
C18H21F2N7O

>  <MolWeight> (2,436)
389.4024464

>  <Cat> (2,436)
S8804

>  <Name> (2,436)
Brepocitinib (PF-06700841)

>  <Synonyms> (2,436)
PF-841

>  <Target> (2,436)
JAK

>  <Form> (2,436)
Free Base

>  <CAS> (2,436)
1883299-62-4

>  <URL> (2,436)
http://www.selleck.cn/products/pf-06700841.html

$$$$

csChFnd80/04182514562D

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  1  7  1  0  0  0  0
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 13  7  2  0  0  0  0
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 23  9  1  0  0  0  0
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 39 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,437)
2442

>  <Formula> (2,437)
C30H35N7O2

>  <MolWeight> (2,437)
525.6446

>  <Cat> (2,437)
S8817

>  <Name> (2,437)
Almonertinib (HS-10296)

>  <Synonyms> (2,437)
Aumolertinib, Ameile

>  <Target> (2,437)
EGFR

>  <Form> (2,437)
Free Base

>  <CAS> (2,437)
1899921-05-1

>  <URL> (2,437)
http://www.selleck.cn/products/hs-10296.html

$$$$

csChFnd80/04182514562D

 33 35  0  0  0  0  0  0  0  0999 V2000
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  1  7  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 11 12  2  0  0  0  0
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 13 14  2  0  0  0  0
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M  END
>  <Mol_ID> (2,438)
2443

>  <Formula> (2,438)
C22H21F4N3O4

>  <MolWeight> (2,438)
467.4134528

>  <Cat> (2,438)
S8821

>  <Name> (2,438)
GSK3179106

>  <Synonyms> (2,438)
N/A

>  <Target> (2,438)
c-RET

>  <Form> (2,438)
Free Base

>  <CAS> (2,438)
1627856-64-7

>  <URL> (2,438)
http://www.selleck.cn/products/gsk3179106.html

$$$$

csChFnd80/04182514562D

 34 36  0  0  0  0  0  0  0  0999 V2000
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 31 32  1  0  0  0  0
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M  END
>  <Mol_ID> (2,439)
2444

>  <Formula> (2,439)
C20H22F9N3O2

>  <MolWeight> (2,439)
507.3932088

>  <Cat> (2,439)
S8823

>  <Name> (2,439)
ABX-1431

>  <Synonyms> (2,439)
N/A

>  <Target> (2,439)
Lipase

>  <Form> (2,439)
Free Base

>  <CAS> (2,439)
1446817-84-0

>  <URL> (2,439)
http://www.selleck.cn/products/abx-1431.html

$$$$

csChFnd80/04182514562D

 22 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,440)
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>  <Formula> (2,440)
C15H19Br2ClN4

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>  <Cat> (2,440)
S8840

>  <Name> (2,440)
SEL120 (SEL120-34A) hydrochloride

>  <Synonyms> (2,440)
SEL120-34

>  <Target> (2,440)
CDK

>  <Form> (2,440)
hydrochloride

>  <CAS> (2,440)
1609452-30-3

>  <URL> (2,440)
http://www.selleck.cn/products/sel120.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (2,441)
2446

>  <Formula> (2,441)
C37H41N9O3S

>  <MolWeight> (2,441)
691.84494

>  <Cat> (2,441)
S8701

>  <Name> (2,441)
MK-8353 (SCH900353)

>  <Synonyms> (2,441)
N/A

>  <Target> (2,441)
ERK

>  <Form> (2,441)
Free Base

>  <CAS> (2,441)
1184173-73-6

>  <URL> (2,441)
http://www.selleck.cn/products/mk-8353-sch900353.html

$$$$

csChFnd80/04182514562D

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>  <Mol_ID> (2,442)
2447

>  <Formula> (2,442)
C26H22N4O3

>  <MolWeight> (2,442)
438.47788

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>  <Synonyms> (2,442)
N/A

>  <Target> (2,442)
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>  <Form> (2,442)
Free Base

>  <CAS> (2,442)
1627929-55-8

>  <URL> (2,442)
http://www.selleck.cn/products/plx51107.html

$$$$

csChFnd80/04182514562D

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>  <Formula> (2,443)
C19H16N4O3

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>  <Synonyms> (2,443)
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>  <Target> (2,443)
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>  <Form> (2,443)
Free Base

>  <CAS> (2,443)
1628607-64-6

>  <URL> (2,443)
http://www.selleck.cn/products/incb054329.html

$$$$

csChFnd80/04182514562D

 27 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,444)
2449

>  <Formula> (2,444)
C19H28Cl2N4O2

>  <MolWeight> (2,444)
415.35722

>  <Cat> (2,444)
S8769

>  <Name> (2,444)
Tinostamustine(EDO-S101)

>  <Synonyms> (2,444)
N/A

>  <Target> (2,444)
HDAC

>  <Form> (2,444)
Free Base

>  <CAS> (2,444)
1236199-60-2

>  <URL> (2,444)
http://www.selleck.cn/products/tinostamustine.html

$$$$

csChFnd80/04182514562D

 41 45  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,445)
2450

>  <Formula> (2,445)
C32H31N3O5S

>  <MolWeight> (2,445)
569.67064

>  <Cat> (2,445)
S8788

>  <Name> (2,445)
CH7057288

>  <Synonyms> (2,445)
N/A

>  <Target> (2,445)
Trk receptor

>  <Form> (2,445)
Free Base

>  <CAS> (2,445)
2095616-82-1

>  <URL> (2,445)
http://www.selleck.cn/products/ch7057288.html

$$$$

csChFnd80/04182514562D

 35 39  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,446)
2451

>  <Formula> (2,446)
C27H29N5O3

>  <MolWeight> (2,446)
471.55086

>  <Cat> (2,446)
S8791

>  <Name> (2,446)
Zanubrutinib (BGB-3111)

>  <Synonyms> (2,446)
N/A

>  <Target> (2,446)
BTK

>  <Form> (2,446)
Free Base

>  <CAS> (2,446)
1691249-45-2

>  <URL> (2,446)
http://www.selleck.cn/products/zanubrutini-bgb-3111.html

$$$$

csChFnd80/04182514562D

 36 40  0  0  0  0  0  0  0  0999 V2000
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2162982-11-6

>  <URL> (2,449)
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 18 21  1  0  0  0  0
 15 18  1  0  0  0  0
 10 11  1  0  0  0  0
  4 10  1  0  0  0  0
  2  6  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 25 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 29 33  2  0  0  0  0
 28 30  2  0  0  0  0
  2 26  1  0  0  0  0
M  END
>  <Mol_ID> (2,451)
2456

>  <Formula> (2,451)
C25H23N5O2S

>  <MolWeight> (2,451)
457.54742

>  <Cat> (2,451)
S8867

>  <Name> (2,451)
Bentamapimod (AS602801)

>  <Synonyms> (2,451)
N/A

>  <Target> (2,451)
JNK

>  <Form> (2,451)
free base

>  <CAS> (2,451)
848344-36-5

>  <URL> (2,451)
http://www.selleck.cn/products/bentamapimod.html

$$$$

csChFnd80/04182514562D

 53 56  0  0  0  0  0  0  0  0999 V2000
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   13.5109   10.1863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2765   10.8884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7437   10.8874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7889   10.8911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1847    6.6691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   10.8940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1847   10.8813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7113    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3113    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3113    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7889    9.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9767    8.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5370    8.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2953    6.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9655    4.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5406    4.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969    9.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1847    9.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0597    8.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0611    7.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518    9.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0714    4.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    8.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5127    9.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9127    7.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9113    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1114    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2114    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2113    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8114    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7114    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0132    5.9714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4995    5.9658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
  1 11  2  0  0  0  0
  1 45  1  0  0  0  0
 17  2  1  1  0  0  0
  3 22  1  0  0  0  0
  4 24  2  0  0  0  0
  5 27  2  0  0  0  0
  6 25  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  2  0  0  0  0
 20 12  1  1  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 30  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 34  1  0  0  0  0
 15 37  1  0  0  0  0
 15 40  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  1  0  0  0  0
 17 22  1  0  0  0  0
 17 24  1  0  0  0  0
 19 18  1  0  0  0  0
 19 21  1  0  0  0  0
 19 23  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  2  0  0  0  0
 21 27  1  0  0  0  0
 23 26  1  0  0  0  0
 24 28  1  0  0  0  0
 25 28  2  0  0  0  0
 26 29  1  0  0  0  0
 26 30  2  0  0  0  0
 27 29  1  0  0  0  0
 28 34  1  0  0  0  0
 29 33  2  0  0  0  0
 30 36  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 45 47  2  0  0  0  0
 45 48  1  0  0  0  0
 46 49  2  0  0  0  0
 46 50  1  0  0  0  0
 46 51  1  0  0  0  0
 47 49  1  0  0  0  0
 48 50  2  0  0  0  0
 19 52  1  1  0  0  0
 16 53  1  1  0  0  0
M  END
>  <Mol_ID> (2,452)
2457

>  <Formula> (2,452)
C36H48N4O10S

>  <MolWeight> (2,452)
728.85212

>  <Cat> (2,452)
S8871

>  <Name> (2,452)
Omadacycline tosylate

>  <Synonyms> (2,452)
PTK 0796 tosylate,Amadacycline tosylate

>  <Target> (2,452)
Antibiotics,Bacterial

>  <Form> (2,452)
tosylate

>  <CAS> (2,452)
1075240-43-5

>  <URL> (2,452)
http://www.selleck.cn/products/omadacycline-tosylate.html

$$$$

csChFnd80/04182514562D

 41 45  0  0  0  0  0  0  0  0999 V2000
    3.6350    6.3034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8471    5.6115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8571    4.2126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6643    3.5034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4289    4.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2188    3.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2053    6.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    5.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4518    1.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6643    2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4518    0.0034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2394    2.1034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0696    3.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0882    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2916    1.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5019    2.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4921    3.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7045    4.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9031    7.7347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1074    8.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9058   10.5248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3198    7.7135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5323    8.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2053    7.6959    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  7  8  1  0  0  0  0
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  9 10  1  0  0  0  0
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 16 25  1  0  0  0  0
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 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
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 33 34  1  0  0  0  0
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 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
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 39 40  1  0  0  0  0
 35 39  1  0  0  0  0
 30 33  1  0  0  0  0
  2 27  1  0  0  0  0
  9 41  1  0  0  0  0
M  END
>  <Mol_ID> (2,453)
2458

>  <Formula> (2,453)
C29H28F4N4O4

>  <MolWeight> (2,453)
572.5506328

>  <Cat> (2,453)
S8873

>  <Name> (2,453)
Letermovir (AIC246)

>  <Synonyms> (2,453)
MK-8228

>  <Target> (2,453)
CMV

>  <Form> (2,453)
free base

>  <CAS> (2,453)
917389-32-3

>  <URL> (2,453)
http://www.selleck.cn/products/letermovir.html

$$$$

csChFnd80/04182514562D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.4326    3.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6489    3.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2163    3.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2163    1.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6489    1.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8637    3.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3195    4.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1131    4.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3135    0.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4 10  1  0  0  0  0
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  6 14  2  0  0  0  0
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  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
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 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
>  <Mol_ID> (2,454)
2459

>  <Formula> (2,454)
C22H25NO3

>  <MolWeight> (2,454)
351.4388

>  <Cat> (2,454)
S2933

>  <Name> (2,454)
AM580

>  <Synonyms> (2,454)
N/A

>  <Target> (2,454)
Retinoid Receptor

>  <Form> (2,454)
Free Base

>  <CAS> (2,454)
102121-60-8

>  <URL> (2,454)
http://www.selleck.cn/products/am580.html

$$$$

csChFnd80/04182514562D

 40 41  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,455)
2460

>  <Formula> (2,455)
C26H29Cl4FN6O3

>  <MolWeight> (2,455)
634.3572632

>  <Cat> (2,455)
S2934

>  <Name> (2,455)
Ensartinib (X-396) dihydrochloride

>  <Synonyms> (2,455)
N/A

>  <Target> (2,455)
ALK

>  <Form> (2,455)
Dihydrochloride

>  <CAS> (2,455)
2137030-98-7

>  <URL> (2,455)
http://www.selleck.cn/products/ensartinib-dihydrochloride.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (2,456)
2461

>  <Formula> (2,456)
C14H11ClN2O4

>  <MolWeight> (2,456)
306.70114

>  <Cat> (2,456)
S6490

>  <Name> (2,456)
Vadadustat

>  <Synonyms> (2,456)
AKB-6548, B-506, PG-1016548

>  <Target> (2,456)
HIF

>  <Form> (2,456)
Free Base

>  <CAS> (2,456)
1000025-07-9

>  <URL> (2,456)
http://www.selleck.cn/products/vadadustat.html

$$$$

csChFnd80/04182514562D

 25 27  0  0  0  0  0  0  0  0999 V2000
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 12  9  1  0  0  0  0
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M  END
>  <Mol_ID> (2,457)
2462

>  <Formula> (2,457)
C18H24N6O

>  <MolWeight> (2,457)
340.42276

>  <Cat> (2,457)
S6531

>  <Name> (2,457)
Bohemine

>  <Synonyms> (2,457)
N/A

>  <Target> (2,457)
CDK

>  <Form> (2,457)
Free Base

>  <CAS> (2,457)
189232-42-6

>  <URL> (2,457)
http://www.selleck.cn/products/bohemine.html

$$$$

csChFnd80/04182514562D

 29 31  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,458)
2463

>  <Formula> (2,458)
C18H19F2N5O4

>  <MolWeight> (2,458)
407.3713664

>  <Cat> (2,458)
S6539

>  <Name> (2,458)
ASP5878

>  <Synonyms> (2,458)
N/A

>  <Target> (2,458)
FGFR

>  <Form> (2,458)
Free Base

>  <CAS> (2,458)
1453208-66-6

>  <URL> (2,458)
http://www.selleck.cn/products/asp5878.html

$$$$

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M  END
>  <Mol_ID> (2,459)
2464

>  <Formula> (2,459)
C16H14BrN3O2

>  <MolWeight> (2,459)
360.20526

>  <Cat> (2,459)
S6546

>  <Name> (2,459)
PD153035

>  <Synonyms> (2,459)
N/A

>  <Target> (2,459)
EGFR

>  <Form> (2,459)
Free Base

>  <CAS> (2,459)
153436-54-5

>  <URL> (2,459)
http://www.selleck.cn/products/pd153035.html

$$$$

csChFnd80/04182514562D

 19 18  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,460)
2465

>  <Formula> (2,460)
C13H26N2O4

>  <MolWeight> (2,460)
274.35654

>  <Cat> (2,460)
S6551

>  <Name> (2,460)
Adelmidrol

>  <Synonyms> (2,460)
N/A

>  <Target> (2,460)
Immunology & Inflammation related

>  <Form> (2,460)
Free Base

>  <CAS> (2,460)
1675-66-7

>  <URL> (2,460)
http://www.selleck.cn/products/adelmidrol.html

$$$$

csChFnd80/04182514562D

 21 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,461)
2466

>  <Formula> (2,461)
C14H15NO5S

>  <MolWeight> (2,461)
309.3376

>  <Cat> (2,461)
S6558

>  <Name> (2,461)
Irosustat (BN83495)

>  <Synonyms> (2,461)
STX64

>  <Target> (2,461)
Others

>  <Form> (2,461)
Free Base

>  <CAS> (2,461)
288628-05-7

>  <URL> (2,461)
http://www.selleck.cn/products/irosustat.html

$$$$

csChFnd80/04182514562D

 40 41  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,462)
2467

>  <Formula> (2,462)
C25H34CaN3O9PS

>  <MolWeight> (2,462)
623.668921

>  <Cat> (2,462)
S6581

>  <Name> (2,462)
Fosamprenavir calcium salt

>  <Synonyms> (2,462)
GW433908G

>  <Target> (2,462)
HIV Protease

>  <Form> (2,462)
Calcium salt

>  <CAS> (2,462)
226700-81-8

>  <URL> (2,462)
http://www.selleck.cn/products/fosamprenavir-calcium-salt.html

$$$$

csChFnd80/04182514562D

 27 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,463)
2468

>  <Formula> (2,463)
C21H21N3O3

>  <MolWeight> (2,463)
363.40974

>  <Cat> (2,463)
S6582

>  <Name> (2,463)
Ozenoxacin

>  <Synonyms> (2,463)
T-3912

>  <Target> (2,463)
Antibiotics

>  <Form> (2,463)
Free Base

>  <CAS> (2,463)
245765-41-7

>  <URL> (2,463)
http://www.selleck.cn/products/ozenoxacin.html

$$$$

csChFnd80/04182514562D

 40 44  0  0  0  0  0  0  0  0999 V2000
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1702809-17-3

>  <URL> (2,464)
http://www.selleck.cn/products/thz531.html

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PORCN

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Free Base

>  <CAS> (2,465)
1638250-96-0

>  <URL> (2,465)
http://www.selleck.cn/products/etc-159.html

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2471

>  <Formula> (2,466)
C16H16N6

>  <MolWeight> (2,466)
292.33844

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S6617

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MSX-122

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Q-122

>  <Target> (2,466)
CXCR

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Free Base

>  <CAS> (2,466)
897657-95-3

>  <URL> (2,466)
http://www.selleck.cn/products/msx-122.html

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>  <Name> (2,467)
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>  <Synonyms> (2,467)
N/A

>  <Target> (2,467)
Adenosine Kinase

>  <Form> (2,467)
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>  <CAS> (2,467)
1188890-28-9

>  <URL> (2,467)
http://www.selleck.cn/products/abt-702-dihydrochloride.html

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CXCR,Interleukins

>  <Form> (2,468)
Free Base

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954126-98-8

>  <URL> (2,468)
http://www.selleck.cn/products/danirixin.html

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TpoR

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Free Base

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570406-98-3

>  <URL> (2,469)
http://www.selleck.cn/products/avatrombopag.html

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>  <MolWeight> (2,470)
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>  <Cat> (2,470)
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>  <Synonyms> (2,470)
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>  <Target> (2,470)
HIV Protease

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Free Base

>  <CAS> (2,470)
701213-36-7

>  <URL> (2,470)
http://www.selleck.cn/products/temsavir-bms-626529.html

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>  <MolWeight> (2,471)
375.3675064

>  <Cat> (2,471)
S6626

>  <Name> (2,471)
Brequinar (DUP785)

>  <Synonyms> (2,471)
NSC 368390

>  <Target> (2,471)
Dehydrogenase

>  <Form> (2,471)
Free Base

>  <CAS> (2,471)
96187-53-0

>  <URL> (2,471)
http://www.selleck.cn/products/brequinar.html

$$$$

csChFnd80/04182514562D

 30 30  0  0  0  0  0  0  0  0999 V2000
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   13.6698    2.2876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.3947    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12 17  1  0  0  0  0
  9 12  1  0  0  0  0
  5  6  1  0  0  0  0
  2  3  2  0  0  0  0
M  END
>  <Mol_ID> (2,472)
2477

>  <Formula> (2,472)
C21H29Cl2N3O3S

>  <MolWeight> (2,472)
474.44426

>  <Cat> (2,472)
S6627

>  <Name> (2,472)
E-4031 dihydrochloride

>  <Synonyms> (2,472)
N/A

>  <Target> (2,472)
Potassium Channel

>  <Form> (2,472)
Dihydrochloride

>  <CAS> (2,472)
113559-13-0

>  <URL> (2,472)
http://www.selleck.cn/products/e-4031-dihydrochloride.html

$$$$

csChFnd80/04182514562D

 24 26  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
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 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 13 19  1  0  0  0  0
 18 20  1  0  0  0  0
  7 21  3  0  0  0  0
 20 22  3  0  0  0  0
  8 23  2  0  0  0  0
  8 24  2  0  0  0  0
M  END
>  <Mol_ID> (2,473)
2478

>  <Formula> (2,473)
C17H12N4O2S

>  <MolWeight> (2,473)
336.36778

>  <Cat> (2,473)
S6628

>  <Name> (2,473)
E7820

>  <Synonyms> (2,473)
N/A

>  <Target> (2,473)
Others

>  <Form> (2,473)
Free Base

>  <CAS> (2,473)
289483-69-8

>  <URL> (2,473)
http://www.selleck.cn/products/e7820.html

$$$$

csChFnd80/04182514562D

 33 36  0  0  0  0  0  0  0  0999 V2000
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    4.8805    4.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4412    1.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6188    1.3119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 14  2  1  0  0  0  0
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 10  4  1  0  0  0  0
  8  4  1  0  0  0  0
 18  5  2  0  0  0  0
  9  6  1  0  0  0  0
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 12  7  1  0  0  0  0
 16  9  2  0  0  0  0
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 17 12  2  0  0  0  0
 22 12  1  0  0  0  0
 13 15  1  0  0  0  0
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 21 24  1  0  0  0  0
 27 21  1  0  0  0  0
 24 22  1  0  0  0  0
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 31 25  2  0  0  0  0
 32 26  2  0  0  0  0
 29 27  1  0  0  0  0
 30 27  1  0  0  0  0
 32 31  1  0  0  0  0
M  END
>  <Mol_ID> (2,474)
2479

>  <Formula> (2,474)
C25H28ClN3O4

>  <MolWeight> (2,474)
469.96052

>  <Cat> (2,474)
S6631

>  <Name> (2,474)
Belotecan (CKD-602) hydrochloride

>  <Synonyms> (2,474)
N/A

>  <Target> (2,474)
Topoisomerase

>  <Form> (2,474)
Hydrochloride

>  <CAS> (2,474)
213819-48-8

>  <URL> (2,474)
http://www.selleck.cn/products/belotecan-ckd-602-hydrochloride.html

$$$$

csChFnd80/04182514562D

 34 37  0  0  0  0  0  0  0  0999 V2000
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   17.1148    3.4503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9065    5.5457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0739    5.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 25  1  1  0  0  0
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 18 28  2  0  0  0  0
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 28 31  1  0  0  0  0
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M  END
>  <Mol_ID> (2,475)
2480

>  <Formula> (2,475)
C27H24N2O5

>  <MolWeight> (2,475)
456.48986

>  <Cat> (2,475)
S6633

>  <Name> (2,475)
AM 095

>  <Synonyms> (2,475)
N/A

>  <Target> (2,475)
LPA Receptor

>  <Form> (2,475)
Free Base

>  <CAS> (2,475)
1228690-36-5

>  <URL> (2,475)
http://www.selleck.cn/products/am-095.html

$$$$

csChFnd80/04182514562D

 32 34  0  0  0  0  0  0  0  0999 V2000
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N/A

>  <Target> (2,476)
TRP Channel

>  <Form> (2,476)
Free Base

>  <CAS> (2,476)
1416799-28-4

>  <URL> (2,476)
http://www.selleck.cn/products/amg-333.html

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>  <Formula> (2,477)
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>  <MolWeight> (2,477)
397.3996032

>  <Cat> (2,477)
S6644

>  <Name> (2,477)
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>  <Synonyms> (2,477)
N/A

>  <Target> (2,477)
NMDAR

>  <Form> (2,477)
Free Base

>  <CAS> (2,477)
496054-87-6

>  <URL> (2,477)
http://www.selleck.cn/products/radiprodil.html

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>  <Mol_ID> (2,478)
2483

>  <Formula> (2,478)
C18H22F2N4O5S2

>  <MolWeight> (2,478)
476.5178864

>  <Cat> (2,478)
S6645

>  <Name> (2,478)
AZD5069

>  <Synonyms> (2,478)
N/A

>  <Target> (2,478)
CXCR

>  <Form> (2,478)
Free Base

>  <CAS> (2,478)
878385-84-3

>  <URL> (2,478)
http://www.selleck.cn/products/azd-5069.html

$$$$

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>  <Formula> (2,479)
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>  <MolWeight> (2,479)
407.42584

>  <Cat> (2,479)
S6646

>  <Name> (2,479)
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>  <Synonyms> (2,479)
V81444

>  <Target> (2,479)
Adenosine Receptor

>  <Form> (2,479)
Free Base

>  <CAS> (2,479)
1202402-40-1

>  <URL> (2,479)
http://www.selleck.cn/products/cpi-444.html

$$$$

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1099644-42-4

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912287-56-0

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C15H13F6N3O4S2

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ROR

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Free Base

>  <CAS> (2,486)
1335106-03-0

>  <URL> (2,486)
http://www.selleck.cn/products/sr1001.html

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>  <Formula> (2,487)
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>  <MolWeight> (2,487)
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>  <Cat> (2,487)
S6726

>  <Name> (2,487)
MK1064

>  <Synonyms> (2,487)
N/A

>  <Target> (2,487)
OX Receptor

>  <Form> (2,487)
Free Base

>  <CAS> (2,487)
1207253-08-4

>  <URL> (2,487)
http://www.selleck.cn/products/mk1064.html

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C21H23ClFNO2

>  <MolWeight> (2,488)
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>  <Cat> (2,488)
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>  <Name> (2,488)
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>  <Synonyms> (2,488)
N/A

>  <Target> (2,488)
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>  <CAS> (2,488)
1704801-24-0

>  <URL> (2,488)
http://www.selleck.cn/products/ax-024-hcl.html

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  2  1  1  0  0  0  0
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  3  2  2  0  0  0  0
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  4  7  2  0  0  0  0
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 15  5  2  0  0  0  0
  6 12  1  0  0  0  0
 16  6  2  0  0  0  0
 18  6  1  0  0  0  0
 19  6  1  0  0  0  0
 10  8  2  0  0  0  0
 20  8  1  0  0  0  0
  9 11  1  0  0  0  0
 13  9  1  0  0  0  0
 14  9  1  0  0  0  0
 17  9  1  0  0  0  0
 10 15  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (2,489)
2494

>  <Formula> (2,489)
C10H14N5O4P

>  <MolWeight> (2,489)
299.223021

>  <Cat> (2,489)
S6729

>  <Name> (2,489)
Besifovir

>  <Synonyms> (2,489)
N/A

>  <Target> (2,489)
HBV

>  <Form> (2,489)
Free Base

>  <CAS> (2,489)
441785-25-7

>  <URL> (2,489)
http://www.selleck.cn/products/besifovir.html

$$$$

csChFnd80/04182514562D

 30 33  0  0  0  0  0  0  0  0999 V2000
   11.8361    0.7933    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    5.8531    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13  9  1  0  0  0  0
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  4  6  1  0  0  0  0
  6 11  2  0  0  0  0
 11 15  1  0  0  0  0
 15 14  2  0  0  0  0
 14 10  1  0  0  0  0
 10  6  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 19  1  0  0  0  0
 19 21  2  0  0  0  0
 21 20  1  0  0  0  0
 20 18  2  0  0  0  0
 18 16  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 27  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 28  1  0  0  0  0
 28 26  1  0  0  0  0
 26 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,490)
2495

>  <Formula> (2,490)
C22H25ClN6O

>  <MolWeight> (2,490)
424.9265

>  <Cat> (2,490)
S6730

>  <Name> (2,490)
CC-401 Hydrochloride

>  <Synonyms> (2,490)
N/A

>  <Target> (2,490)
JNK

>  <Form> (2,490)
Hydrochloride

>  <CAS> (2,490)
1438391-30-0

>  <URL> (2,490)
http://www.selleck.cn/products/cc-401-hydrochloride.html

$$$$

csChFnd80/04182514562D

 28 29  0  0  0  0  0  0  0  0999 V2000
   15.1642    7.4728    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7770    4.9462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3913    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2913    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2126    3.9562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2913    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1913    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 21  1  0  0  0  0
  1 24  1  0  0  0  0
  2  9  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 27  2  0  0  0  0
  7 28  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 19 21  2  0  0  0  0
 19 23  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 23 24  2  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (2,491)
2496

>  <Formula> (2,491)
C20H25NO6S

>  <MolWeight> (2,491)
407.4806

>  <Cat> (2,491)
S6733

>  <Name> (2,491)
Edonerpic maleate

>  <Synonyms> (2,491)
T-817 maleate

>  <Target> (2,491)
Beta Amyloid

>  <Form> (2,491)
Free Base

>  <CAS> (2,491)
519187-97-4

>  <URL> (2,491)
http://www.selleck.cn/products/edonerpic-maleate.html

$$$$

csChFnd80/04182514562D

 38 41  0  0  0  0  0  0  0  0999 V2000
    0.0000   12.0527    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.5496    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.9476    4.9688    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7076    4.3194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1876    5.6181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0225    1.9417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3609    7.5583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0634    4.6503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2983    6.2088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6543    2.4606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1770    9.8237    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.1878    9.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6520    2.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 33  1  0  0  0  0
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  3  4  2  0  0  0  0
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 18  9  1  6  0  0  0
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 11 26  1  0  0  0  0
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 19 22  1  0  0  0  0
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 20 27  1  0  0  0  0
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 24 30  1  0  0  0  0
 25 31  2  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
 30 33  2  0  0  0  0
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 32 34  2  0  0  0  0
 32 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  2  0  0  0  0
 36 38  2  0  0  0  0
 37 38  1  0  0  0  0
M  END
>  <Mol_ID> (2,492)
2497

>  <Formula> (2,492)
C27H27Cl2N5O3S

>  <MolWeight> (2,492)
572.50598

>  <Cat> (2,492)
S6735

>  <Name> (2,492)
JD-5037

>  <Synonyms> (2,492)
N/A

>  <Target> (2,492)
Cannabinoid Receptor

>  <Form> (2,492)
Free Base

>  <CAS> (2,492)
1392116-14-1

>  <URL> (2,492)
http://www.selleck.cn/products/id-5037.html

$$$$

csChFnd80/04182514562D

 33 35  0  0  0  0  0  0  0  0999 V2000
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   10.9333    2.0201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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1126084-37-4

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M  END
>  <Mol_ID> (2,497)
2502

>  <Formula> (2,497)
C25H26N8O

>  <MolWeight> (2,497)
454.52694

>  <Cat> (2,497)
S7716

>  <Name> (2,497)
Pimitespib (TAS-116)

>  <Synonyms> (2,497)
N/A

>  <Target> (2,497)
HSP (HSP90)

>  <Form> (2,497)
Free Base

>  <CAS> (2,497)
1260533-36-5

>  <URL> (2,497)
http://www.selleck.cn/products/tas-116.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (2,498)
2503

>  <Formula> (2,498)
C10H23BN2O6S

>  <MolWeight> (2,498)
310.17542

>  <Cat> (2,498)
S8455

>  <Name> (2,498)
Talabostat (PT-100)

>  <Synonyms> (2,498)
Val-boroPro

>  <Target> (2,498)
DPP

>  <Form> (2,498)
Free Base

>  <CAS> (2,498)
150080-09-4

>  <URL> (2,498)
http://www.selleck.cn/products/talabostat.html

$$$$

csChFnd80/04182514562D

 29 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,499)
2504

>  <Formula> (2,499)
C21H23N3O5

>  <MolWeight> (2,499)
397.42442

>  <Cat> (2,499)
S8506

>  <Name> (2,499)
Navarixin (SCH-527123)

>  <Synonyms> (2,499)
MK-7123, PS-291822

>  <Target> (2,499)
CXCR

>  <Form> (2,499)
Free Base

>  <CAS> (2,499)
473727-83-2

>  <URL> (2,499)
http://www.selleck.cn/products/sch-527123.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (2,500)
2505

>  <Formula> (2,500)
C29H31N7O3

>  <MolWeight> (2,500)
525.60154

>  <Cat> (2,500)
S8781

>  <Name> (2,500)
Selpercatinib (LOXO-292)

>  <Synonyms> (2,500)
ARRY-192

>  <Target> (2,500)
c-RET

>  <Form> (2,500)
Free Base

>  <CAS> (2,500)
2152628-33-4

>  <URL> (2,500)
http://www.selleck.cn/products/loxo-292.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (2,501)
2506

>  <Formula> (2,501)
C23H20N6O

>  <MolWeight> (2,501)
396.4445

>  <Cat> (2,501)
S8814

>  <Name> (2,501)
zipalertinib

>  <Synonyms> (2,501)
CLN-081, TPC-064,TAS6417

>  <Target> (2,501)
EGFR

>  <Form> (2,501)
Free Base

>  <CAS> (2,501)
1661854-97-2

>  <URL> (2,501)
http://www.selleck.cn/products/tas6417.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (2,502)
2507

>  <Formula> (2,502)
C19H13F5N6

>  <MolWeight> (2,502)
420.338736

>  <Cat> (2,502)
S8820

>  <Name> (2,502)
Unesbulin (PTC596)

>  <Synonyms> (2,502)
N/A

>  <Target> (2,502)
Apoptosis related,Bcl-2,BMI-1

>  <Form> (2,502)
Free Base

>  <CAS> (2,502)
1610964-64-1

>  <URL> (2,502)
http://www.selleck.cn/products/ptc596.html

$$$$

csChFnd80/04182514562D

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  9 17  1  0  0  0  0
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M  END
>  <Mol_ID> (2,503)
2508

>  <Formula> (2,503)
C18H20N8O2

>  <MolWeight> (2,503)
380.4038

>  <Cat> (2,503)
S8843

>  <Name> (2,503)
AZD7648

>  <Synonyms> (2,503)
N/A

>  <Target> (2,503)
DNA-PK

>  <Form> (2,503)
Free Base

>  <CAS> (2,503)
2230820-11-6

>  <URL> (2,503)
http://www.selleck.cn/products/azd7648.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (2,504)
2509

>  <Formula> (2,504)
C21H18ClF5N4O4

>  <MolWeight> (2,504)
520.837036

>  <Cat> (2,504)
S8847

>  <Name> (2,504)
Orludodstat (BAY 2402234)

>  <Synonyms> (2,504)
N/A

>  <Target> (2,504)
Dehydrogenase

>  <Form> (2,504)
Free Base

>  <CAS> (2,504)
2225819-06-5

>  <URL> (2,504)
http://www.selleck.cn/products/bay-2402234.html

$$$$

csChFnd80/04182514562D

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>  <Mol_ID> (2,505)
2510

>  <Formula> (2,505)
C22H22N6O3

>  <MolWeight> (2,505)
418.44848

>  <Cat> (2,505)
S8848

>  <Name> (2,505)
Futibatinib (TAS-120)

>  <Synonyms> (2,505)
N/A

>  <Target> (2,505)
FGFR

>  <Form> (2,505)
Free Base

>  <CAS> (2,505)
1448169-71-8

>  <URL> (2,505)
http://www.selleck.cn/products/tas-120.html

$$$$

csChFnd80/04182514562D

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GDC5573, RG6185

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Raf

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Free Base

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1446113-23-0

>  <URL> (2,506)
http://www.selleck.cn/products/belvarafenib.html

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273.33026

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S8861

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SAR439152

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MLCK

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Free Base

>  <CAS> (2,507)
1642288-47-8

>  <URL> (2,507)
http://www.selleck.cn/products/myk-461.html

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2513

>  <Formula> (2,508)
C21H19F2N5O

>  <MolWeight> (2,508)
395.4052664

>  <Cat> (2,508)
S8874

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>  <Synonyms> (2,508)
N/A

>  <Target> (2,508)
CSF-1R

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Free Base

>  <CAS> (2,508)
1303420-67-8

>  <URL> (2,508)
http://www.selleck.cn/products/plx5622.html

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csChFnd80/04182514562D

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2514

>  <Formula> (2,509)
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>  <Synonyms> (2,509)
N/A

>  <Target> (2,509)
ATP-citrate lyase

>  <Form> (2,509)
Free Base

>  <CAS> (2,509)
2375840-87-0

>  <URL> (2,509)
http://www.selleck.cn/products/ndi-091143.html

$$$$

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M  END
>  <Mol_ID> (2,510)
2515

>  <Formula> (2,510)
C30H33FN8O2S

>  <MolWeight> (2,510)
588.6988232

>  <Cat> (2,510)
S8895

>  <Name> (2,510)
Ziritaxestat (GLPG1690)

>  <Synonyms> (2,510)
N/A

>  <Target> (2,510)
PDE

>  <Form> (2,510)
Free Base

>  <CAS> (2,510)
1628260-79-6

>  <URL> (2,510)
http://www.selleck.cn/products/ziritaxestat.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (2,511)
2516

>  <Formula> (2,511)
C29H38N8O2

>  <MolWeight> (2,511)
530.66442

>  <Cat> (2,511)
S8899

>  <Name> (2,511)
FF-10101

>  <Synonyms> (2,511)
N/A

>  <Target> (2,511)
FLT3

>  <Form> (2,511)
Free Base

>  <CAS> (2,511)
1472797-69-5

>  <URL> (2,511)
http://www.selleck.cn/products/ff-10101.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (2,512)
2517

>  <Formula> (2,512)
C29H34FN5O5

>  <MolWeight> (2,512)
551.6091632

>  <Cat> (2,512)
S8901

>  <Name> (2,512)
Taletrectinib (DS-6051b)

>  <Synonyms> (2,512)
AB-106

>  <Target> (2,512)
ROS1,Trk receptor

>  <Form> (2,512)
Free Base

>  <CAS> (2,512)
1505515-69-4

>  <URL> (2,512)
http://www.selleck.cn/products/ds-6051b.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (2,513)
2518

>  <Formula> (2,513)
C14H13N3

>  <MolWeight> (2,513)
223.27312

>  <Cat> (2,513)
S9519

>  <Name> (2,513)
Fadrozole (CGS16949A)

>  <Synonyms> (2,513)
CGS16949A

>  <Target> (2,513)
Aromatase

>  <Form> (2,513)
Free Base

>  <CAS> (2,513)
102676-47-1

>  <URL> (2,513)
http://www.selleck.cn/products/fadrozole.html

$$$$

csChFnd80/04182514562D

 41 44  0  0  0  0  0  0  0  0999 V2000
    4.5417    4.9228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9710    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9775    5.8708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4655    4.6626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3727    8.2873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0703    2.2461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4655    7.0791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9775    3.4543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7460    2.5320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8279    6.1471    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1320    4.9323    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2293    6.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8348    3.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9321    4.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    3.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7369    4.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1303    7.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0891    2.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9863    2.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3149    2.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2566    1.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0396    3.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0342    6.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2000    0.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7289    7.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8262    8.5686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8114    1.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2734    1.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4281    3.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6396    3.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6341    6.1384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9368    4.9228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8434    3.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0262    8.5622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1234    9.7795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7234    9.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3727    5.8708    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.0703    4.6626    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.0703    7.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3727    3.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  2 29  1  0  0  0  0
 38  3  1  6  0  0  0
 39  4  1  6  0  0  0
  5 40  1  0  0  0  0
  6 41  1  0  0  0  0
  7 40  2  0  0  0  0
  8 41  2  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  1  0  0  0
 11 13  1  0  0  0  0
 11 16  1  1  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 19  1  0  0  0  0
 16 22  2  0  0  0  0
 16 23  1  0  0  0  0
 17 26  2  0  0  0  0
 17 27  1  0  0  0  0
 18 28  2  0  0  0  0
 19 29  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 31  1  0  0  0  0
 23 32  2  0  0  0  0
 24 25  1  0  0  0  0
 26 35  1  0  0  0  0
 27 36  2  0  0  0  0
 28 29  1  0  0  0  0
 30 34  1  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
 35 37  2  0  0  0  0
 36 37  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 39 41  1  0  0  0  0
M  END
>  <Mol_ID> (2,514)
2519

>  <Formula> (2,514)
C32H37NO8

>  <MolWeight> (2,514)
563.63808

>  <Cat> (2,514)
S9520

>  <Name> (2,514)
Lasofoxifene Tartrate

>  <Synonyms> (2,514)
N/A

>  <Target> (2,514)
Estrogen/progestogen Receptor

>  <Form> (2,514)
Free Base

>  <CAS> (2,514)
190791-29-8

>  <URL> (2,514)
http://www.selleck.cn/products/lasofoxifene-tartrate.html

$$$$

csChFnd80/04182514562D

 21 20  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    1.4002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.1001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8498    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2749    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6998    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9123    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1246    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5497    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7620    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9745    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1871    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3996    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6119    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8245    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  1 19  1  0  0  0  0
  3 20  1  6  0  0  0
  2 21  1  1  0  0  0
M  END
>  <Mol_ID> (2,515)
2520

>  <Formula> (2,515)
C18H37NO2

>  <MolWeight> (2,515)
299.49188

>  <Cat> (2,515)
S2210

>  <Name> (2,515)
Sphingosine

>  <Synonyms> (2,515)
2-amino-4-trans-octadecene-1,3-diol,C18 Sphingosine

>  <Target> (2,515)
Others

>  <Form> (2,515)
Free Base

>  <CAS> (2,515)
123-78-4

>  <URL> (2,515)
http://www.selleck.cn/products/sphingosine.html

$$$$

csChFnd80/04182514562D

 20 21  0  0  0  0  0  0  0  0999 V2000
    7.2753    2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4877    2.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2753    0.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0629    2.8012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7002    2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4877    4.2012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4877    0.0012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0629    0.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8490    2.1004    0.0000 V   0  0  0  0  0  0  0  0  0  0  0  0
    9.7002    0.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8490    0.6996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,516)
2521

>  <Formula> (2,516)
C12H10O7V

>  <MolWeight> (2,516)
317.1451

>  <Cat> (2,516)
S2255

>  <Name> (2,516)
BMOV

>  <Synonyms> (2,516)
Bis maltolato oxovanadium,Bis(maltolato)oxovanadium (IV),bis maltolato oxo vanadium

>  <Target> (2,516)
Others

>  <Form> (2,516)
Free Base

>  <CAS> (2,516)
38213-69-3

>  <URL> (2,516)
http://www.selleck.cn/products/bmov.html

$$$$

csChFnd80/04182514562D

 19 19  0  0  0  0  0  0  0  0999 V2000
    6.8543    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0698    2.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0644    0.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8512    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6395    0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6414    2.1019    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.2914    2.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2914    4.1970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4948    2.1025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1498    2.2346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4289    2.8019    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2845    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9154    4.4876    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2142    3.2760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8217    3.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3474    5.7672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3259    5.1307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9623    0.8885    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2  7  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 15 16  1  0  0  0  0
 14 15  1  6  0  0  0
 13 17  1  1  0  0  0
 12 18  1  1  0  0  0
 11  6  1  6  0  0  0
M  END
>  <Mol_ID> (2,517)
2522

>  <Formula> (2,517)
C11H15ClN2O5

>  <MolWeight> (2,517)
290.7002

>  <Cat> (2,517)
S2935

>  <Name> (2,517)
Nicotinamide Riboside Chloride

>  <Synonyms> (2,517)
N/A

>  <Target> (2,517)
Sirtuin

>  <Form> (2,517)
Chloride

>  <CAS> (2,517)
23111-00-4

>  <URL> (2,517)
http://www.selleck.cn/products/nicotinamide-riboside-chloride.html

$$$$

csChFnd80/04182514562D

 39 43  0  0  0  0  0  0  0  0999 V2000
    8.6744    6.0837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9813    1.2289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8911    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7970    7.4766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9751    2.4465    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5753    2.4462    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6748    3.6589    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1330    3.6817    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8720    2.4246    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6850    1.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8751    3.6584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1431    1.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4171    3.6806    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8660    1.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8615    5.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6785    2.4233    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3908    2.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3802    5.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4078    1.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7323    1.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9746    4.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1500    3.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5748    4.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1597    2.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5815    1.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1261    4.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6879    5.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5842    5.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3637    6.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1692    5.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9501    1.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1652    1.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Formula> (2,518)
C31H41NO4

>  <MolWeight> (2,518)
491.66154

>  <Cat> (2,518)
S6647

>  <Name> (2,518)
Bardoxolone

>  <Synonyms> (2,518)
CDDO, RTA 401

>  <Target> (2,518)
Nrf2

>  <Form> (2,518)
Free Base

>  <CAS> (2,518)
218600-44-3

>  <URL> (2,518)
http://www.selleck.cn/products/bardoxolone.html

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2524

>  <Formula> (2,519)
C22H18F5N3O4

>  <MolWeight> (2,519)
483.388036

>  <Cat> (2,519)
S6649

>  <Name> (2,519)
E7046 (ER-886406)

>  <Synonyms> (2,519)
Palupiprant, AN0025

>  <Target> (2,519)
Prostaglandin Receptor

>  <Form> (2,519)
Free Base

>  <CAS> (2,519)
1369489-71-3

>  <URL> (2,519)
http://www.selleck.cn/products/e7046.html

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>  <Mol_ID> (2,520)
2525

>  <Formula> (2,520)
C18H12N6OS

>  <MolWeight> (2,520)
360.39248

>  <Cat> (2,520)
S6656

>  <Name> (2,520)
VAS2870

>  <Synonyms> (2,520)
N/A

>  <Target> (2,520)
NADPH-oxidase

>  <Form> (2,520)
Free Base

>  <CAS> (2,520)
722456-31-7

>  <URL> (2,520)
http://www.selleck.cn/products/vas2870.html

$$$$

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2526

>  <Formula> (2,521)
C25H20N4O2

>  <MolWeight> (2,521)
408.4519

>  <Cat> (2,521)
S6658

>  <Name> (2,521)
ETC-206 (AUM 001)

>  <Synonyms> (2,521)
ETC-1907206

>  <Target> (2,521)
MNK

>  <Form> (2,521)
Free Base

>  <CAS> (2,521)
1464151-33-4

>  <URL> (2,521)
http://www.selleck.cn/products/etc-206.html

$$$$

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Free Base

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630124-46-8

>  <URL> (2,523)
http://www.selleck.cn/products/ast-487.html

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920509-32-6

>  <URL> (2,524)
http://www.selleck.cn/products/mgl-3196.html

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>  <Cat> (2,525)
S6665

>  <Name> (2,525)
Sparsentan (PS-433540, RE-021)

>  <Synonyms> (2,525)
DARA

>  <Target> (2,525)
Angiotensin Receptor,Endothelin Receptor

>  <Form> (2,525)
Free Base

>  <CAS> (2,525)
254740-64-2

>  <URL> (2,525)
http://www.selleck.cn/products/sparsentan.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (2,526)
2531

>  <Formula> (2,526)
C13H9NOSe

>  <MolWeight> (2,526)
274.17666

>  <Cat> (2,526)
S6676

>  <Name> (2,526)
Ebselen

>  <Synonyms> (2,526)
DR 3305, SPI-1005, PZ-51, CCG-39161

>  <Target> (2,526)
COVID-19,HIV

>  <Form> (2,526)
Free Base

>  <CAS> (2,526)
60940-34-3

>  <URL> (2,526)
http://www.selleck.cn/products/ebselen.html

$$$$

csChFnd80/04182514562D

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  8 12  1  0  0  0  0
  5  6  1  0  0  0  0
  2  5  1  0  0  0  0
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M  END
>  <Mol_ID> (2,527)
2532

>  <Formula> (2,527)
C23H24N4O6

>  <MolWeight> (2,527)
452.45986

>  <Cat> (2,527)
S6689

>  <Name> (2,527)
Merimepodib

>  <Synonyms> (2,527)
Merimempodib; MMPD; VI-21,497; VX-497

>  <Target> (2,527)
Dehydrogenase,HCV

>  <Form> (2,527)
Free Base

>  <CAS> (2,527)
198821-22-6

>  <URL> (2,527)
http://www.selleck.cn/products/merimepodib.html

$$$$

csChFnd80/04182514562D

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>  <Mol_ID> (2,528)
2533

>  <Formula> (2,528)
C23H21N5O

>  <MolWeight> (2,528)
383.44574

>  <Cat> (2,528)
S8500

>  <Name> (2,528)
BAY1125976

>  <Synonyms> (2,528)
N/A

>  <Target> (2,528)
Akt

>  <Form> (2,528)
Free Base

>  <CAS> (2,528)
1402608-02-9

>  <URL> (2,528)
http://www.selleck.cn/products/bay1125976.html

$$$$

csChFnd80/04182514562D

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2534

>  <Formula> (2,529)
C26H21F2N5O2S

>  <MolWeight> (2,529)
505.5390464

>  <Cat> (2,529)
S8882

>  <Name> (2,529)
ODM-203

>  <Synonyms> (2,529)
N/A

>  <Target> (2,529)
FGFR,VEGFR

>  <Form> (2,529)
Free Base

>  <CAS> (2,529)
1430723-35-5

>  <URL> (2,529)
http://www.selleck.cn/products/odm-203.html

$$$$

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 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 27 32  1  0  0  0  0
 26 30  1  0  0  0  0
 25 26  1  6  0  0  0
 33 34  1  0  0  0  0
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 35 36  1  0  0  0  0
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 39 40  1  0  0  0  0
 34 39  1  0  0  0  0
 25 33  1  0  0  0  0
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M  END
>  <Mol_ID> (2,530)
2535

>  <Formula> (2,530)
C28H31N3O8S

>  <MolWeight> (2,530)
569.62604

>  <Cat> (2,530)
S8893

>  <Name> (2,530)
Firsocostat (GS-0976)

>  <Synonyms> (2,530)
NDI-010976, ND-630

>  <Target> (2,530)
Acetyl-CoA carboxylase

>  <Form> (2,530)
Free Base

>  <CAS> (2,530)
1434635-54-7

>  <URL> (2,530)
http://www.selleck.cn/products/nd-630.html

$$$$

csChFnd80/04182514562D

  8  7  0  0  0  0  0  0  0  0999 V2000
    0.5124    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  3  0  0  0  0
  2  7  2  0  0  0  0
  2  8  2  0  0  0  0
M  END
>  <Mol_ID> (2,531)
2536

>  <Formula> (2,531)
C4H7NO2S

>  <MolWeight> (2,531)
133.16888

>  <Cat> (2,531)
S8907

>  <Name> (2,531)
Dapansutrile

>  <Synonyms> (2,531)
N/A

>  <Target> (2,531)
NLRP3

>  <Form> (2,531)
Free Base

>  <CAS> (2,531)
54863-37-5

>  <URL> (2,531)
https://www.selleckchem.com/products/dapansutrile.html

$$$$

csChFnd80/04182514562D

 25 27  0  0  0  0  0  0  0  0999 V2000
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   10.9119    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  8  4  1  0  0  0  0
  4 15  1  0  0  0  0
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  6 20  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  3  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  6  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 14  2  0  0  0  0
 11 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  2  0  0  0  0
 17 21  2  0  0  0  0
 18 23  2  0  0  0  0
 19 22  1  0  0  0  0
 20 22  2  0  0  0  0
 20 25  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,532)
2537

>  <Formula> (2,532)
C18H15ClN4O2

>  <MolWeight> (2,532)
354.7903

>  <Cat> (2,532)
S8949

>  <Name> (2,532)
Olutasidenib (FT-2102)

>  <Synonyms> (2,532)
N/A

>  <Target> (2,532)
Dehydrogenase

>  <Form> (2,532)
Free Base

>  <CAS> (2,532)
1887014-12-1

>  <URL> (2,532)
http://www.selleck.cn/products/olutasidenib-ft-2102.html

$$$$

csChFnd80/04182514562D

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    1.2187   10.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4318   10.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288   12.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6427   12.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6485   10.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8623   10.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0810   10.8685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2928   10.1790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7075   14.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4865   15.0925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,533)
2538

>  <Formula> (2,533)
C48H28O30

>  <MolWeight> (2,533)
1084.71792

>  <Cat> (2,533)
S9131

>  <Name> (2,533)
Punicalagin

>  <Synonyms> (2,533)
N/A

>  <Target> (2,533)
Anti-infection,Immunology & Inflammation related

>  <Form> (2,533)
Free Base

>  <CAS> (2,533)
65995-63-3

>  <URL> (2,533)
http://www.selleck.cn/products/punicalagin.html

$$$$

csChFnd80/04182514562D

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>  <Mol_ID> (2,534)
2539

>  <Formula> (2,534)
C45H73NO16

>  <MolWeight> (2,534)
884.05822

>  <Cat> (2,534)
S9144

>  <Name> (2,534)
Solasonine

>  <Synonyms> (2,534)
N/A

>  <Target> (2,534)
Immunology & Inflammation related

>  <Form> (2,534)
Free Base

>  <CAS> (2,534)
19121-58-5

>  <URL> (2,534)
http://www.selleck.cn/products/solasonine.html

$$$$

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S9145

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Solamargine

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N/A

>  <Target> (2,535)
P-gp

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Free Base

>  <CAS> (2,535)
20311-51-7

>  <URL> (2,535)
http://www.selleck.cn/products/solamargine.html

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ACE,RAAS

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Free Base

>  <CAS> (2,536)
111902-57-9

>  <URL> (2,536)
http://www.selleck.cn/products/temocapril.html

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2542

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C18H16N2O3

>  <MolWeight> (2,537)
308.33124

>  <Cat> (2,537)
S2307

>  <Name> (2,537)
Roquinimex

>  <Synonyms> (2,537)
FCF 89, Linomide, LS 2616

>  <Target> (2,537)
Immunology & Inflammation related

>  <Form> (2,537)
Free Base

>  <CAS> (2,537)
84088-42-6

>  <URL> (2,537)
http://www.selleck.cn/products/roquinimex.html

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2543

>  <Formula> (2,538)
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Eprobemide

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MAO

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Free Base

>  <CAS> (2,538)
87940-60-1

>  <URL> (2,538)
http://www.selleck.cn/products/eprobemide.html

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1020315-31-4

>  <URL> (2,539)
https://www.selleckchem.com/products/pf-04457845.html

$$$$

csChFnd80/04182514562D

 13 14  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,540)
2545

>  <Formula> (2,540)
C7H6N4O2

>  <MolWeight> (2,540)
178.14814

>  <Cat> (2,540)
S2426

>  <Name> (2,540)
Tirapazamine

>  <Synonyms> (2,540)
NSC 130181, SR 259075, SR 4233, Tirazone, WIN 59075

>  <Target> (2,540)
Others

>  <Form> (2,540)
Free Base

>  <CAS> (2,540)
27314-97-2

>  <URL> (2,540)
http://www.selleck.cn/products/tirapazamine.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (2,541)
2546

>  <Formula> (2,541)
C8H9ClN2O2S

>  <MolWeight> (2,541)
232.68726

>  <Cat> (2,541)
S2434

>  <Name> (2,541)
IDRA-21

>  <Synonyms> (2,541)
N/A

>  <Target> (2,541)
GluR

>  <Form> (2,541)
Free Base

>  <CAS> (2,541)
22503-72-6

>  <URL> (2,541)
http://www.selleck.cn/products/idra-21.html

$$$$

csChFnd80/04182514562D

 33 35  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,542)
2547

>  <Formula> (2,542)
C25H24N2O6

>  <MolWeight> (2,542)
448.46786

>  <Cat> (2,542)
S2436

>  <Name> (2,542)
Pranidipine

>  <Synonyms> (2,542)
Acalas, OPC 13340

>  <Target> (2,542)
Calcium Channel

>  <Form> (2,542)
Free Base

>  <CAS> (2,542)
99522-79-9

>  <URL> (2,542)
http://www.selleck.cn/products/pranidipine.html

$$$$

csChFnd80/04182514562D

 17 17  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,543)
2548

>  <Formula> (2,543)
C13H18N2O2

>  <MolWeight> (2,543)
234.29422

>  <Cat> (2,543)
S2465

>  <Name> (2,543)
CPI-1189

>  <Synonyms> (2,543)
REN 1654, REN 1189

>  <Target> (2,543)
TNF-alpha

>  <Form> (2,543)
Free Base

>  <CAS> (2,543)
183619-38-7

>  <URL> (2,543)
http://www.selleck.cn/products/cpi-1189.html

$$$$

csChFnd80/04182514562D

 44 45  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,544)
2549

>  <Formula> (2,544)
C28H42ClF3N4O7

>  <MolWeight> (2,544)
639.1038896

>  <Cat> (2,544)
S2488

>  <Name> (2,544)
VTP-27999 TFA

>  <Synonyms> (2,544)
VTP-27999 Trifluoroacetate, VTP-27999 2,2,2-trifluoroacetate

>  <Target> (2,544)
RAAS

>  <Form> (2,544)
TFA

>  <CAS> (2,544)
1013937-63-7

>  <URL> (2,544)
http://www.selleck.cn/products/vtp-27999-tfa.html

$$$$

csChFnd80/04182514562D

 19 20  0  0  0  0  0  0  0  0999 V2000
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M  END
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2550

>  <Formula> (2,545)
C12H13N3O3S

>  <MolWeight> (2,545)
279.31492

>  <Cat> (2,545)
S2600

>  <Name> (2,545)
Fexinidazole

>  <Synonyms> (2,545)
HOE-239, Fexinidazole Winthrop

>  <Target> (2,545)
DNA/RNA Synthesis

>  <Form> (2,545)
Free Base

>  <CAS> (2,545)
59729-37-2

>  <URL> (2,545)
http://www.selleck.cn/products/fexinidazole.html

$$$$

csChFnd80/04182514562D

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>  <Mol_ID> (2,546)
2551

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C10H7IN2

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282.08045

>  <Cat> (2,546)
S2643

>  <Name> (2,546)
4-IPP

>  <Synonyms> (2,546)
4-Iodo-6-phenylpyrimidine

>  <Target> (2,546)
MIF

>  <Form> (2,546)
Free Base

>  <CAS> (2,546)
41270-96-6

>  <URL> (2,546)
http://www.selleck.cn/products/4-ipp.html

$$$$

csChFnd80/04182514562D

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>  <Mol_ID> (2,547)
2552

>  <Formula> (2,547)
C18H20N4

>  <MolWeight> (2,547)
292.3782

>  <Cat> (2,547)
S2644

>  <Name> (2,547)
Lerisetron

>  <Synonyms> (2,547)
F 0930, F 0930RS

>  <Target> (2,547)
5-HT Receptor

>  <Form> (2,547)
Free Base

>  <CAS> (2,547)
143257-98-1

>  <URL> (2,547)
http://www.selleck.cn/products/lerisetron.html

$$$$

csChFnd80/04182514562D

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2553

>  <Formula> (2,548)
C12H11N3O

>  <MolWeight> (2,548)
213.23524

>  <Cat> (2,548)
S2645

>  <Name> (2,548)
SIB 1757

>  <Synonyms> (2,548)
N/A

>  <Target> (2,548)
GluR

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Free Base

>  <CAS> (2,548)
31993-01-8

>  <URL> (2,548)
http://www.selleck.cn/products/sib-1757.html

$$$$

csChFnd80/04182514562D

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2554

>  <Formula> (2,549)
C18H16Cl2N4O2

>  <MolWeight> (2,549)
391.25124

>  <Cat> (2,549)
S8944

>  <Name> (2,549)
G150

>  <Synonyms> (2,549)
N/A

>  <Target> (2,549)
cGAS

>  <Form> (2,549)
Free Base

>  <CAS> (2,549)
2369751-30-2

>  <URL> (2,549)
http://www.selleck.cn/products/g150.html

$$$$

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 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 21  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
  2 17  1  0  0  0  0
  3 11  1  0  0  0  0
 20 22  2  0  0  0  0
 13 23  2  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
  6 24  1  0  0  0  0
 19 27  1  6  0  0  0
 28 29  1  0  0  0  0
 19 28  1  1  0  0  0
M  END
>  <Mol_ID> (2,550)
2555

>  <Formula> (2,550)
C20H15N3O6

>  <MolWeight> (2,550)
393.3496

>  <Cat> (2,550)
S2288

>  <Name> (2,550)
Rubitecan

>  <Synonyms> (2,550)
9-NC, 9-Nitro-camptothecin, Partaject Orathecin, Partaject rubitecan, RFS 2000

>  <Target> (2,550)
Topoisomerase

>  <Form> (2,550)
Free Base

>  <CAS> (2,550)
91421-42-0

>  <URL> (2,550)
http://www.selleckchem.com/products/rubitecan.html

$$$$

csChFnd80/04182514562D

 21 24  0  0  0  0  0  0  0  0999 V2000
    6.2497    5.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    5.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    7.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    5.4124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    1.2124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    5.4124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.0746    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  2  0  0  0  0
  4  8  2  0  0  0  0
  6  9  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 13  1  0  0  0  0
 10 12  1  0  0  0  0
  5 10  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 17  1  0  0  0  0
 14 16  1  0  0  0  0
  3 14  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 21  1  0  0  0  0
 18 20  1  0  0  0  0
  1 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,551)
2556

>  <Formula> (2,551)
C12H15N3O6

>  <MolWeight> (2,551)
297.264

>  <Cat> (2,551)
S2427

>  <Name> (2,551)
Triglycidyl Isocyanurate (Teroxirone)

>  <Synonyms> (2,551)
Tris(2,3-epoxypropyl) Isocyanurate, TGI, TGIC

>  <Target> (2,551)
DNA/RNA Synthesis,p53

>  <Form> (2,551)
Free Base

>  <CAS> (2,551)
2451-62-9

>  <URL> (2,551)
http://www.selleckchem.com/products/triglycidyl-isocyanurat.html

$$$$

csChFnd80/04182514562D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.4355    2.9559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6501    3.6522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1583    3.5293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2848    1.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6544    5.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8603    2.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2183    2.4918    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9145    1.2772    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8690    5.7484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4441    5.7559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0749    3.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8264    2.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3411    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0792    5.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2852    2.9409    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2938    5.7409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  1  0  0  0
  7  8  1  0  0  0  0
  8 13  1  6  0  0  0
  9 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (2,552)
2557

>  <Formula> (2,552)
C9H12FN3O4

>  <MolWeight> (2,552)
245.2076832

>  <Cat> (2,552)
S2477

>  <Name> (2,552)
2'-Deoxy-5-Fluorocytidine

>  <Synonyms> (2,552)
5-fluoro-2(')-deoxycytidine, FCdR

>  <Target> (2,552)
DNA Methyltransferase

>  <Form> (2,552)
Free Base

>  <CAS> (2,552)
10356-76-0

>  <URL> (2,552)
http://www.selleckchem.com/products/2-feoxy-5-fluorocytidine.html

$$$$

csChFnd80/04182514562D

 30 33  0  0  0  0  0  0  0  0999 V2000
    7.4434    7.1526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0772    7.5755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2240    8.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0772    8.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4434    9.4131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8576    6.8599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8988    5.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367    7.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2730    5.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    8.9903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8576    9.6895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7285    4.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6240    8.2723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1918    6.6177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1027    3.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    6.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9034   10.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5582    2.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8098    3.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    5.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2176    7.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6344    1.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9435    2.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2653    1.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2197    4.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.8798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1061    0.2735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4029    1.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5018    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  7  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  2  1  0  0  0  0
  5  3  1  0  0  0  0
 13  3  2  0  0  0  0
 11  4  1  0  0  0  0
  4  5  1  0  0  0  0
 17  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 16  8  1  0  0  0  0
 12  9  1  0  0  0  0
 14  9  2  0  0  0  0
 11 10  2  0  0  0  0
 15 12  1  0  0  0  0
 19 12  1  0  0  0  0
 18 15  1  0  0  0  0
 20 16  2  0  0  0  0
 21 16  1  0  0  0  0
 22 18  2  0  0  0  0
 23 18  1  0  0  0  0
 24 19  1  0  0  0  0
 25 20  1  0  0  0  0
 26 21  2  0  0  0  0
 27 22  1  0  0  0  0
 28 23  2  0  0  0  0
 25 30  2  0  0  0  0
 30 26  1  0  0  0  0
 29 27  2  0  0  0  0
 29 28  1  0  0  0  0
M  END
>  <Mol_ID> (2,553)
2558

>  <Formula> (2,553)
C23H23N5O2

>  <MolWeight> (2,553)
401.46102

>  <Cat> (2,553)
S2592

>  <Name> (2,553)
Emapunil (AC 5216)

>  <Synonyms> (2,553)
18 kiloDalton Translocator Protein, XBD173

>  <Target> (2,553)
Mitochondrial Metabolism

>  <Form> (2,553)
Free Base

>  <CAS> (2,553)
226954-04-7

>  <URL> (2,553)
http://www.selleckchem.com/products/emapunil.html

$$$$

csChFnd80/04182514562D

 23 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    7.0213    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5129    5.8079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9141    8.2348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4270    6.3207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4270    4.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6645    4.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6645    2.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    2.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2317    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2317    4.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8834    4.9087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0942    4.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0942    2.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3040    2.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4905    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4905    4.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2981    4.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7241    2.0901    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8874    2.1191    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    0.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6324    0.0066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2054    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  1  2  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 12 13  1  0  0  0  0
 16 19  1  0  0  0  0
 14 20  1  0  0  0  0
  7 12  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
  9 21  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
>  <Mol_ID> (2,554)
2559

>  <Formula> (2,554)
C15H13F2NO4S

>  <MolWeight> (2,554)
341.3298264

>  <Cat> (2,554)
S2595

>  <Name> (2,554)
FK-3311

>  <Synonyms> (2,554)
COX-2 Inhibitor V

>  <Target> (2,554)
COX

>  <Form> (2,554)
Free Base

>  <CAS> (2,554)
116686-15-8

>  <URL> (2,554)
http://www.selleckchem.com/products/fk-3311.html

$$$$

csChFnd80/04182514562D

 38 43  0  0  0  0  0  0  0  0999 V2000
    6.5644   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5644    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7768    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9893    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9893   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7768   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3519   11.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2017    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2017    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9893    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9893    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2017    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4141    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4141    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3519   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1395   14.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9271   13.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9271   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1395   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146   14.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523   15.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   14.9900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623   13.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7768    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5644    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3519    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3519    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5644    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7768    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5644    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5644    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1395    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9271    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,555)
2560

>  <Formula> (2,555)
C28H31N7O3

>  <MolWeight> (2,555)
513.59084

>  <Cat> (2,555)
S8922

>  <Name> (2,555)
TBK1/IKK¦Å-IN-1(compound 1)

>  <Synonyms> (2,555)
N/A

>  <Target> (2,555)
I¦ÊB/IKK,TBK1

>  <Form> (2,555)
Free Base

>  <CAS> (2,555)
1893397-65-3

>  <URL> (2,555)
http://www.selleckchem.com/products/tbk1-IKKe-in-1-compound1.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (2,556)
2561

>  <Formula> (2,556)
C32H26N4O6

>  <MolWeight> (2,556)
562.57204

>  <Cat> (2,556)
S8933

>  <Name> (2,556)
ONO-7475

>  <Synonyms> (2,556)
N/A

>  <Target> (2,556)
Axl,Mertk

>  <Form> (2,556)
Free Base

>  <CAS> (2,556)
1646839-59-9

>  <URL> (2,556)
http://www.selleckchem.com/products/ono-7475.html

$$$$

csChFnd80/04182514562D

 24 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,557)
2562

>  <Formula> (2,557)
C17H15N7

>  <MolWeight> (2,557)
317.3479

>  <Cat> (2,557)
S8943

>  <Name> (2,557)
VLX600

>  <Synonyms> (2,557)
N/A

>  <Target> (2,557)
Autophagy,Mitochondrial Metabolism,OXPHOS

>  <Form> (2,557)
Free Base

>  <CAS> (2,557)
327031-55-0

>  <URL> (2,557)
http://www.selleckchem.com/products/vlx600.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (2,558)
2563

>  <Formula> (2,558)
C27H24F2N6O4

>  <MolWeight> (2,558)
534.5140664

>  <Cat> (2,558)
S8945

>  <Name> (2,558)
BAY-1816032

>  <Synonyms> (2,558)
N/A

>  <Target> (2,558)
Serine/threonin kinase

>  <Form> (2,558)
Free Base

>  <CAS> (2,558)
1891087-61-8

>  <URL> (2,558)
http://www.selleckchem.com/products/bay-1816032.html

$$$$

csChFnd80/04182514562D

 32 34  0  0  0  0  0  0  0  0999 V2000
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>  <Synonyms> (2,559)
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>  <Target> (2,559)
CXCR

>  <Form> (2,559)
Free Base

>  <CAS> (2,559)
1648843-04-2

>  <URL> (2,559)
http://www.selleckchem.com/products/sx-682.html

$$$$

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>  <Formula> (2,560)
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>  <MolWeight> (2,560)
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>  <Cat> (2,560)
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>  <Name> (2,560)
ASP4132

>  <Synonyms> (2,560)
N/A

>  <Target> (2,560)
AMPK

>  <Form> (2,560)
Free Base

>  <CAS> (2,560)
1640294-30-9

>  <URL> (2,560)
http://www.selleckchem.com/products/asp4132.html

$$$$

csChFnd80/04182514562D

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>  <Mol_ID> (2,561)
2566

>  <Formula> (2,561)
C26H23N5O2

>  <MolWeight> (2,561)
437.49312

>  <Cat> (2,561)
S8961

>  <Name> (2,561)
Alobresib (GS-5829)

>  <Synonyms> (2,561)
N/A

>  <Target> (2,561)
Akt,Apoptosis related,Epigenetic Reader Domain,ERK,Myc,NF-¦ÊB

>  <Form> (2,561)
Free Base

>  <CAS> (2,561)
1637771-14-2

>  <URL> (2,561)
http://www.selleckchem.com/products/alobresib.html

$$$$

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>  <Target> (2,563)
AhR

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Free Base

>  <CAS> (2,563)
2242464-44-2

>  <URL> (2,563)
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Pim

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1361951-15-6

>  <URL> (2,564)
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 25 30  1  0  0  0  0
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 28 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
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 35 36  2  0  0  0  0
 27 37  1  0  0  0  0
 37 38  1  0  0  0  0
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 38 40  1  0  0  0  0
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M  END
>  <Mol_ID> (2,566)
2571

>  <Formula> (2,566)
C32H39N7O4

>  <MolWeight> (2,566)
585.69656

>  <Cat> (2,566)
S6813

>  <Name> (2,566)
Mobocertinib (TAK788)

>  <Synonyms> (2,566)
AP32788

>  <Target> (2,566)
EGFR,HER2

>  <Form> (2,566)
Free Base

>  <CAS> (2,566)
1847461-43-1

>  <URL> (2,566)
http://www.selleckchem.com/products/tak788.html

$$$$

csChFnd80/04182514562D

 21 23  0  0  0  0  0  0  0  0999 V2000
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 12 13  1  0  0  0  0
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 18 19  2  0  0  0  0
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M  END
>  <Mol_ID> (2,567)
2572

>  <Formula> (2,567)
C12H13N5O4

>  <MolWeight> (2,567)
291.26272

>  <Cat> (2,567)
S6814

>  <Name> (2,567)
GS-441524

>  <Synonyms> (2,567)
N/A

>  <Target> (2,567)
Antiviral

>  <Form> (2,567)
Free Base

>  <CAS> (2,567)
1191237-69-0

>  <URL> (2,567)
http://www.selleckchem.com/products/gs-441524.html

$$$$

csChFnd80/04182514562D

 18 18  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
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 13 14  1  0  0  0  0
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M  END
>  <Mol_ID> (2,568)
2573

>  <Formula> (2,568)
C14H22O4

>  <MolWeight> (2,568)
254.32208

>  <Cat> (2,568)
S8915

>  <Name> (2,568)
C75 trans

>  <Synonyms> (2,568)
trans-C75, (¡À)-C75

>  <Target> (2,568)
Fatty Acid Synthase

>  <Form> (2,568)
Free Base

>  <CAS> (2,568)
191282-48-1

>  <URL> (2,568)
http://www.selleckchem.com/products/c75.html

$$$$

csChFnd80/04182514562D

 23 26  0  0  0  0  0  0  0  0999 V2000
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  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
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 10 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 16 18  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,569)
2574

>  <Formula> (2,569)
C16H17N5O2

>  <MolWeight> (2,569)
311.33848

>  <Cat> (2,569)
S0039

>  <Name> (2,569)
BI-409306

>  <Synonyms> (2,569)
SUB 166499

>  <Target> (2,569)
PDE

>  <Form> (2,569)
Free Base

>  <CAS> (2,569)
1189767-28-9

>  <URL> (2,569)
http://www.selleckchem.com/products/bi-409306.html

$$$$

csChFnd80/04182514562D

 27 29  0  0  0  0  0  0  0  0999 V2000
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  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
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 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
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M  END
>  <Mol_ID> (2,570)
2575

>  <Formula> (2,570)
C17H21ClN4O3S2

>  <MolWeight> (2,570)
428.95664

>  <Cat> (2,570)
S0209

>  <Name> (2,570)
BVT 2733

>  <Synonyms> (2,570)
N/A

>  <Target> (2,570)
Dehydrogenase

>  <Form> (2,570)
Free Base

>  <CAS> (2,570)
376640-41-4

>  <URL> (2,570)
http://www.selleckchem.com/products/bvt-2733.html

$$$$

csChFnd80/04182514562D

 17 17  0  0  0  0  0  0  0  0999 V2000
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 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (2,571)
2576

>  <Formula> (2,571)
C13H15Cl2NO

>  <MolWeight> (2,571)
272.1703

>  <Cat> (2,571)
S0222

>  <Name> (2,571)
Lvguidingan

>  <Synonyms> (2,571)
Anticonvulsant 7903, 3,4-dichlorophenyl propenylisobutylamide

>  <Target> (2,571)
5-HT Receptor

>  <Form> (2,571)
Free Base

>  <CAS> (2,571)
82351-05-1

>  <URL> (2,571)
http://www.selleckchem.com/products/lvguidingan.html

$$$$

csChFnd80/04182514562D

 22 23  0  0  0  0  0  0  0  0999 V2000
    8.4145    8.2769    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.7452    7.8421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0836    8.7119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8498    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6745    7.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9916    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1746    3.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6374    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8499    0.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  1 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5 19  3  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  6  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 11 12  2  0  0  0  0
 13 16  2  0  0  0  0
 13 18  1  0  0  0  0
 14 17  2  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,572)
2577

>  <Formula> (2,572)
C14H13F3N2O2S

>  <MolWeight> (2,572)
330.3254296

>  <Cat> (2,572)
S0276

>  <Name> (2,572)
GSK-2881078

>  <Synonyms> (2,572)
N/A

>  <Target> (2,572)
Androgen Receptor

>  <Form> (2,572)
Free Base

>  <CAS> (2,572)
1539314-06-1

>  <URL> (2,572)
http://www.selleckchem.com/products/gsk-2881078.html

$$$$

csChFnd80/04182514562D

 22 23  0  0  0  0  0  0  0  0999 V2000
    8.7398    3.0204    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6778    2.6074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2068    7.2481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2068    4.8233    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6374    3.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5992    4.6769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5069    6.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8904    3.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8145    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4222    2.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    5.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3839    1.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    5.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  7  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  2  0  0  0  0
 14 20  2  0  0  0  0
 17 21  2  0  0  0  0
 18 22  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,573)
2578

>  <Formula> (2,573)
C19H24ClNO

>  <MolWeight> (2,573)
317.85296

>  <Cat> (2,573)
S0295

>  <Name> (2,573)
Anavex 2-73 HCl

>  <Synonyms> (2,573)
Blarcamesine hydrochloride, AVex-73 hydrochloride, AE-37 hydrochloride

>  <Target> (2,573)
Sigma Receptor

>  <Form> (2,573)
Hydrochloride

>  <CAS> (2,573)
195615-84-0

>  <URL> (2,573)
http://www.selleckchem.com/products/anavex-2-73.html

$$$$

csChFnd80/04182514562D

 27 29  0  0  0  0  0  0  0  0999 V2000
   14.8233    6.1668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4539    5.8757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3076    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5865    3.9140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5233    4.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9156    4.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7693    3.4157    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.3080    4.6617    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.0620    6.2004    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.0951    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8827    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6703    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8827    0.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  5  6  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 17  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 20 24  1  0  0  0  0
 22 25  1  0  0  0  0
 19 24  1  0  0  0  0
 13 16  1  0  0  0  0
 14 26  1  0  0  0  0
 12 27  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,574)
2579

>  <Formula> (2,574)
C18H18F3N3O3

>  <MolWeight> (2,574)
381.3490296

>  <Cat> (2,574)
S0436

>  <Name> (2,574)
Pleconaril

>  <Synonyms> (2,574)
APO-P001, Picovir, VP 63843, WIN 63843

>  <Target> (2,574)
Enterovirus

>  <Form> (2,574)
Free Base

>  <CAS> (2,574)
153168-05-9

>  <URL> (2,574)
http://www.selleckchem.com/products/pleconaril.html

$$$$

csChFnd80/04182514562D

 25 27  0  0  0  0  0  0  0  0999 V2000
    6.9872    2.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1709    1.5541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8310    1.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8310    3.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1567    3.8203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6063    1.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3927    1.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3927    3.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6146    4.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3834    2.7162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2092    1.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  9  2  0  0  0  0
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  1 10  2  0  0  0  0
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 12 17  2  0  0  0  0
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 13 19  1  0  0  0  0
  5 12  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,575)
2580

>  <Formula> (2,575)
C15H8F6N2O2

>  <MolWeight> (2,575)
362.2266392

>  <Cat> (2,575)
S0462

>  <Name> (2,575)
NS-1619

>  <Synonyms> (2,575)
N/A

>  <Target> (2,575)
Potassium Channel

>  <Form> (2,575)
Free Base

>  <CAS> (2,575)
153587-01-0

>  <URL> (2,575)
http://www.selleckchem.com/products/ns-161.html

$$$$

csChFnd80/04182514562D

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RSV

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676128-63-5

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http://www.selleckchem.com/products/rsv604.html

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S0471

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Olitigaltin (TD-139)

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GB0-139

>  <Target> (2,577)
Galectin

>  <Form> (2,577)
Free Base

>  <CAS> (2,577)
1450824-22-2

>  <URL> (2,577)
http://www.selleckchem.com/products/td139.html

$$$$

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2583

>  <Formula> (2,578)
C24H28N6O3S

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480.58252

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S0487

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Sulfatinib

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HMPL-012, Sufatinib, Surfatinib, Surufatinib

>  <Target> (2,578)
CSF-1R,FGFR,VEGFR

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Free Base

>  <CAS> (2,578)
1308672-74-3

>  <URL> (2,578)
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2584

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C14H10BrNOS

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S0523

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SB 4

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Benepali, Brenzys, Etanercept biosimilar

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TGF-beta/Smad

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Free Base

>  <CAS> (2,579)
100874-08-6

>  <URL> (2,579)
http://www.selleckchem.com/products/sb-4.html

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 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26  2  1  0  0  0  0
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M  END
>  <Mol_ID> (2,580)
2585

>  <Formula> (2,580)
C23H22ClNO2

>  <MolWeight> (2,580)
379.87928

>  <Cat> (2,580)
S2121

>  <Name> (2,580)
Licofelone (ML3000)

>  <Synonyms> (2,580)
ML3000

>  <Target> (2,580)
COX

>  <Form> (2,580)
Free Base

>  <CAS> (2,580)
156897-06-2

>  <URL> (2,580)
http://www.selleckchem.com/products/licofelone.html

$$$$

csChFnd80/04182514562D

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  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
  4  6  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 11 19  1  0  0  0  0
 14 19  2  0  0  0  0
 11 20  1  0  0  0  0
  1 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,581)
2586

>  <Formula> (2,581)
C15H14N4O

>  <MolWeight> (2,581)
266.29786

>  <Cat> (2,581)
S2649

>  <Name> (2,581)
SB 200646

>  <Synonyms> (2,581)
SB 200646A

>  <Target> (2,581)
5-HT Receptor

>  <Form> (2,581)
Free Base

>  <CAS> (2,581)
143797-63-1

>  <URL> (2,581)
http://www.selleckchem.com/products/sb-200646.html

$$$$

csChFnd80/04182514562D

 26 28  0  0  0  0  0  0  0  0999 V2000
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    2.4404   10.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
  2 12  1  0  0  0  0
 12 15  1  0  0  0  0
 16 17  1  0  0  0  0
  7 16  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
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 21 22  2  0  0  0  0
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 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 21 24  1  0  0  0  0
 14 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,582)
2587

>  <Formula> (2,582)
C21H19NO3S

>  <MolWeight> (2,582)
365.44546

>  <Cat> (2,582)
S6615

>  <Name> (2,582)
ATB 346

>  <Synonyms> (2,582)
N/A

>  <Target> (2,582)
Apoptosis related,COX,Others

>  <Form> (2,582)
Free Base

>  <CAS> (2,582)
1226895-20-0

>  <URL> (2,582)
http://www.selleckchem.com/products/atb-346.html

$$$$

csChFnd80/04182514562D

 30 32  0  0  0  0  0  0  0  0999 V2000
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  2  3  2  0  0  0  0
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  5 22  2  0  0  0  0
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 23 24  1  0  0  0  0
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 24 25  2  0  0  0  0
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 25 28  1  0  0  0  0
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 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (2,583)
2588

>  <Formula> (2,583)
C20H23ClN4O4S

>  <MolWeight> (2,583)
450.93902

>  <Cat> (2,583)
S6722

>  <Name> (2,583)
Seclidemstat (SP-2577)

>  <Synonyms> (2,583)
SP-2577 mesylate

>  <Target> (2,583)
LSD1

>  <Form> (2,583)
Free Base

>  <CAS> (2,583)
1423715-37-0

>  <URL> (2,583)
http://www.selleckchem.com/products/seclidemstat.html

$$$$

csChFnd80/04182514562D

 26 28  0  0  0  0  0  0  0  0999 V2000
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  5  6  1  0  0  0  0
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  1  7  1  0  0  0  0
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M  END
>  <Mol_ID> (2,584)
2589

>  <Formula> (2,584)
C20H25ClN4O

>  <MolWeight> (2,584)
372.8917

>  <Cat> (2,584)
S6838

>  <Name> (2,584)
BCTC

>  <Synonyms> (2,584)
N/A

>  <Target> (2,584)
TRP Channel

>  <Form> (2,584)
Free Base

>  <CAS> (2,584)
393514-24-4

>  <URL> (2,584)
http://www.selleckchem.com/products/bctc.html

$$$$

csChFnd80/04182514562D

 32 35  0  0  0  0  0  0  0  0999 V2000
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 11 13  1  0  0  0  0
 15 16  1  0  0  0  0
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 19 21  1  0  0  0  0
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 25 28  1  0  0  0  0
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M  END
>  <Mol_ID> (2,585)
2590

>  <Formula> (2,585)
C23H26FN5O3

>  <MolWeight> (2,585)
439.4826432

>  <Cat> (2,585)
S6843

>  <Name> (2,585)
Vorolanib

>  <Synonyms> (2,585)
X-82,CM082

>  <Target> (2,585)
PDGFR,VEGFR

>  <Form> (2,585)
Free Base

>  <CAS> (2,585)
1013920-15-4

>  <URL> (2,585)
http://www.selleckchem.com/products/vorolanib.html

$$$$

csChFnd80/04182514562D

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  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
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  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
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  4 11  1  0  0  0  0
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M  END
>  <Mol_ID> (2,586)
2591

>  <Formula> (2,586)
C21H15ClF3NO2

>  <MolWeight> (2,586)
405.7975096

>  <Cat> (2,586)
S6844

>  <Name> (2,586)
Zatolmilast (BPN14770)

>  <Synonyms> (2,586)
N/A

>  <Target> (2,586)
PDE

>  <Form> (2,586)
Free Base

>  <CAS> (2,586)
1606974-33-7

>  <URL> (2,586)
http://www.selleckchem.com/products/bpn14770.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (2,587)
2592

>  <Formula> (2,587)
C10H13FN2O4

>  <MolWeight> (2,587)
244.2196232

>  <Cat> (2,587)
S6848

>  <Name> (2,587)
3'-Fluoro-3'-deoxythymidine (Alovudine)

>  <Synonyms> (2,587)
CL 184824, FddThd, FLT, MIV-310

>  <Target> (2,587)
DNA/RNA Synthesis,HIV,Reverse Transcriptase

>  <Form> (2,587)
Free Base

>  <CAS> (2,587)
25526-93-6

>  <URL> (2,587)
http://www.selleckchem.com/products/3-fluoro-3-deoxythymidine.html

$$$$

csChFnd80/04182514562D

 34 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,588)
2593

>  <Formula> (2,588)
C24H24N4O5S

>  <MolWeight> (2,588)
480.53616

>  <Cat> (2,588)
S7688

>  <Name> (2,588)
Ki20227

>  <Synonyms> (2,588)
KI-20227

>  <Target> (2,588)
c-Kit,CSF-1R,PDGFR,VEGFR

>  <Form> (2,588)
Free Base

>  <CAS> (2,588)
623142-96-1

>  <URL> (2,588)
http://www.selleckchem.com/products/ki20227.html

$$$$

csChFnd80/04182514562D

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>  <Target> (2,589)
mTOR

>  <Form> (2,589)
Free Base

>  <CAS> (2,589)
1927857-56-4

>  <URL> (2,589)
http://www.selleckchem.com/products/pqr620.html

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2595

>  <Formula> (2,590)
C49H60ClN9O8S2

>  <MolWeight> (2,590)
1002.6392

>  <Cat> (2,590)
S8889

>  <Name> (2,590)
MZ-1

>  <Synonyms> (2,590)
N/A

>  <Target> (2,590)
Epigenetic Reader Domain,PROTAC

>  <Form> (2,590)
Free Base

>  <CAS> (2,590)
1797406-69-9

>  <URL> (2,590)
http://www.selleckchem.com/products/mz-1.html

$$$$

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>  <Formula> (2,591)
C22H29N3O7

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447.48156

>  <Cat> (2,591)
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>  <Name> (2,591)
JHU395

>  <Synonyms> (2,591)
N/A

>  <Target> (2,591)
Glutaminase

>  <Form> (2,591)
Free Base

>  <CAS> (2,591)
2079938-92-2

>  <URL> (2,591)
http://www.selleckchem.com/products/jhu395.html

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Peroxidases

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free base

>  <CAS> (2,592)
890655-80-8

>  <URL> (2,592)
http://www.selleckchem.com/products/verdiperstat.html

$$$$

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MK-7655

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¦Â-lactamase

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free base

>  <CAS> (2,593)
1174018-99-5

>  <URL> (2,593)
http://www.selleckchem.com/products/relebactam.html

$$$$

csChFnd80/04182514562D

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>  <Formula> (2,594)
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>  <MolWeight> (2,594)
338.7116096

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S0076

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ABX464

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SPL-464

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HIV

>  <Form> (2,594)
free base

>  <CAS> (2,594)
1258453-75-6

>  <URL> (2,594)
http://www.selleckchem.com/products/abx464.html

$$$$

csChFnd80/04182514562D

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2600

>  <Formula> (2,595)
C25H40N8O2

>  <MolWeight> (2,595)
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>  <Cat> (2,595)
S0085

>  <Name> (2,595)
BMS-813160

>  <Synonyms> (2,595)
N/A

>  <Target> (2,595)
CCR

>  <Form> (2,595)
free base

>  <CAS> (2,595)
1286279-29-5

>  <URL> (2,595)
http://www.selleckchem.com/products/bms813160.html

$$$$

csChFnd80/04182514562D

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>  <Formula> (2,596)
C24H27F2N5O4

>  <MolWeight> (2,596)
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>  <Cat> (2,596)
S0088

>  <Name> (2,596)
Pemigatinib (INCB054828)

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Pemazyre

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FGFR

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free base

>  <CAS> (2,596)
1513857-77-6

>  <URL> (2,596)
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$$$$

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 20 25  2  0  0  0  0
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 22 23  1  0  0  0  0
 24 29  1  0  0  0  0
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 26 28  2  0  0  0  0
 27 30  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
>  <Mol_ID> (2,597)
2602

>  <Formula> (2,597)
C25H26ClN3O

>  <MolWeight> (2,597)
419.94644

>  <Cat> (2,597)
S0135

>  <Name> (2,597)
JMS-17-2

>  <Synonyms> (2,597)
N/A

>  <Target> (2,597)
GPR

>  <Form> (2,597)
free base

>  <CAS> (2,597)
1380392-05-1

>  <URL> (2,597)
http://www.selleckchem.com/products/jms-17-2.html

$$$$

csChFnd80/04182514562D

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  4  2  1  0  0  0  0
  5  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7 11  2  0  0  0  0
  8  3  2  0  0  0  0
  9  1  2  0  0  0  0
 10  3  1  0  0  0  0
 11  4  1  0  0  0  0
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 13  6  1  0  0  0  0
 14 12  1  0  0  0  0
 15 20  2  0  0  0  0
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 17  2  2  0  0  0  0
 18  9  1  0  0  0  0
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 21  5  1  0  0  0  0
 22 16  1  0  0  0  0
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 24 14  1  0  0  0  0
 25 14  1  0  0  0  0
 19 10  2  0  0  0  0
 16  8  1  0  0  0  0
  5  6  2  0  0  0  0
M  END
>  <Mol_ID> (2,598)
2603

>  <Formula> (2,598)
C20H24Cl3N3O

>  <MolWeight> (2,598)
428.78306

>  <Cat> (2,598)
S0188

>  <Name> (2,598)
GSK369796 Dihydrochloride

>  <Synonyms> (2,598)
GSK369796, N-tert-butylisoquine

>  <Target> (2,598)
Potassium Channel

>  <Form> (2,598)
Dihydrochloride

>  <CAS> (2,598)
1010411-21-8

>  <URL> (2,598)
http://www.selleckchem.com/products/gsk369796.html

$$$$

csChFnd80/04182514562D

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  3  8  1  0  0  0  0
  3 19  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 20  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 21  1  0  0  0  0
  6 14  1  0  0  0  0
  6 28  1  0  0  0  0
  7 30  3  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 19 22  1  0  0  0  0
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 22 26  2  0  0  0  0
 22 27  1  0  0  0  0
 23 29  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (2,599)
2604

>  <Formula> (2,599)
C23H33N5O2

>  <MolWeight> (2,599)
411.54042

>  <Cat> (2,599)
S0194

>  <Name> (2,599)
Balicatib

>  <Synonyms> (2,599)
AAE-581

>  <Target> (2,599)
Cysteine Protease

>  <Form> (2,599)
free base

>  <CAS> (2,599)
354813-19-7

>  <URL> (2,599)
http://www.selleckchem.com/products/balicatib.html

$$$$

csChFnd80/04182514562D

 19 21  0  0  0  0  0  0  0  0999 V2000
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  4  7  1  0  0  0  0
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M  END
>  <Mol_ID> (2,600)
2605

>  <Formula> (2,600)
C15H13ClN2O

>  <MolWeight> (2,600)
272.72952

>  <Cat> (2,600)
S0278

>  <Name> (2,600)
SU5614

>  <Synonyms> (2,600)
Chloro-SU5416, Chloro-Semaxanib

>  <Target> (2,600)
Apoptosis related,c-Kit,FLT3,VEGFR

>  <Form> (2,600)
free base

>  <CAS> (2,600)
1055412-47-9

>  <URL> (2,600)
http://www.selleckchem.com/products/su5614.html

$$$$

csChFnd80/04182514562D

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 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 24 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (2,601)
2606

>  <Formula> (2,601)
C24H21Cl2NO5

>  <MolWeight> (2,601)
474.33324

>  <Cat> (2,601)
S0314

>  <Name> (2,601)
TR-14035

>  <Synonyms> (2,601)
SB 683698, MDK-1191

>  <Target> (2,601)
Integrin

>  <Form> (2,601)
free base

>  <CAS> (2,601)
232271-19-1

>  <URL> (2,601)
http://www.selleckchem.com/products/tr-14035.html

$$$$

csChFnd80/04182514562D

 31 33  0  0  0  0  0  0  0  0999 V2000
    1.2040    7.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040    6.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    6.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    7.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8667    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0876    6.3049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0876    7.7146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8667    8.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4283    5.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2570    7.0098    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4283    8.1503    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8610    9.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2304    9.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6630   11.1043    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0324   11.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4650   12.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8344   13.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2670   14.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6364   14.6405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2339    9.1070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2339    4.9126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6730   12.0943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6570    7.0098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  5  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 15  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 15 28  1  1  0  0  0
 14 29  1  1  0  0  0
 22 30  1  1  0  0  0
 18 31  1  6  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,602)
2607

>  <Formula> (2,602)
C23H33NaO5

>  <MolWeight> (2,602)
412.49489

>  <Cat> (2,602)
S0325

>  <Name> (2,602)
Treprostinil sodium

>  <Synonyms> (2,602)
UT-15, Remodulin, Orenitram, Tyvaso, Trevyent

>  <Target> (2,602)
Prostaglandin Receptor

>  <Form> (2,602)
sodium

>  <CAS> (2,602)
289480-64-4

>  <URL> (2,602)
http://www.selleckchem.com/products/treprostinil-sodium.html

$$$$

csChFnd80/04182514562D

 28 31  0  0  0  0  0  0  0  0999 V2000
    9.6644    0.7534    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2496    7.8651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4896    6.0697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7497    3.2390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9895    8.4425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0993    9.3087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1846    1.9082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7497    5.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5668    4.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5545    1.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1846    6.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4896    2.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9895    0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5545    7.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8595    2.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3594    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2943    1.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3594    8.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7944   10.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2943    7.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1643   10.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6644    7.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 15  2  0  0  0  0
  3 20  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5 20  1  0  0  0  0
  5 24  1  0  0  0  0
  6 27  2  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8 10  1  0  0  0  0
  8 14  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 17  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
M  END
>  <Mol_ID> (2,603)
2608

>  <Formula> (2,603)
C22H16ClN3O2

>  <MolWeight> (2,603)
389.83434

>  <Cat> (2,603)
S0444

>  <Name> (2,603)
Indibulin

>  <Synonyms> (2,603)
ZIO 301, D 24851, Zybulin

>  <Target> (2,603)
Apoptosis related,Microtubule Associated

>  <Form> (2,603)
free base

>  <CAS> (2,603)
204205-90-3

>  <URL> (2,603)
http://www.selleckchem.com/products/Indibulin.html

$$$$

csChFnd80/04182514562D

 30 32  0  0  0  0  0  0  0  0999 V2000
    4.8951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5951    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6903    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7903    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6903    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1903    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8903    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2903    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9903    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2903    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9903    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3903    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0903    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3903    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0878    0.0042    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   17.4854    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4854    3.8249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.4854    1.0249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.8854    2.4249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.1927    6.0580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 17 30  2  0  0  0  0
  7  8  3  0  0  0  0
M  END
>  <Mol_ID> (2,604)
2609

>  <Formula> (2,604)
C21H13ClF3N3O2

>  <MolWeight> (2,604)
431.7950296

>  <Cat> (2,604)
S0445

>  <Name> (2,604)
SC-43

>  <Synonyms> (2,604)
N/A

>  <Target> (2,604)
Apoptosis related,phosphatase,STAT

>  <Form> (2,604)
free base

>  <CAS> (2,604)
1400989-25-4

>  <URL> (2,604)
http://www.selleckchem.com/products/sc-43.html

$$$$

csChFnd80/04182514562D

 34 34  0  0  0  0  0  0  0  0999 V2000
    9.6996    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2998    0.5251    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   12.1245    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9583    5.1289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    0.5124    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.9120    6.1124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3996    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9996    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    7.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4984    2.6931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    4.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    5.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    3.3124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.1245    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    3.3124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3909    1.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7462    1.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    1.9124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.6078    3.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    6.1124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6996    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    9.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    4.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1 19  1  0  0  0  0
  3 19  1  0  0  0  0
  4 20  2  0  0  0  0
  6 22  2  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 27  2  0  0  0  0
 11 18  1  0  0  0  0
 11 20  1  0  0  0  0
 16 12  1  1  0  0  0
 12 22  1  0  0  0  0
 21 13  1  1  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  2  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (2,605)
2610

>  <Formula> (2,605)
C21H30N3NaO8S

>  <MolWeight> (2,605)
507.53297

>  <Cat> (2,605)
S0475

>  <Name> (2,605)
GC376

>  <Synonyms> (2,605)
N/A

>  <Target> (2,605)
3C-Like Protease

>  <Form> (2,605)
free base

>  <CAS> (2,605)
1416992-39-6

>  <URL> (2,605)
http://www.selleckchem.com/products/gc376-sodium.html

$$$$

csChFnd80/04182514562D

 34 39  0  0  0  0  0  0  0  0999 V2000
    6.4166    7.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1390    8.3036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2005    7.2647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9004    6.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2691    6.3416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7995    7.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2002    4.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1036    3.6333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8036    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  3  6  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
  8 10  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 20 25  2  0  0  0  0
 19 22  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 26 31  2  0  0  0  0
 33 34  1  0  0  0  0
 32 33  1  0  0  0  0
 29 32  1  0  0  0  0
 17 26  1  0  0  0  0
  1 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,606)
2611

>  <Formula> (2,606)
C27H28N6O

>  <MolWeight> (2,606)
452.55082

>  <Cat> (2,606)
S0485

>  <Name> (2,606)
Hoechst 33342

>  <Synonyms> (2,606)
Pibenzimol, bisBenzimide H 33342, HOE 33342, HO342

>  <Target> (2,606)
Dyes

>  <Form> (2,606)
free base

>  <CAS> (2,606)
23491-52-3

>  <URL> (2,606)
http://www.selleckchem.com/products/hoechst-33342.html

$$$$

csChFnd80/04182514562D

 25 27  0  0  0  0  0  0  0  0999 V2000
    6.1735    6.0943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9964    4.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3888    4.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9582    3.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1353    2.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1735    3.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6293    3.5615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4168    4.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2654   10.6310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
  1 13  1  0  0  0  0
 14 15  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
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 15 16  1  0  0  0  0
  1 14  1  0  0  0  0
 20 21  1  0  0  0  0
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  5 20  1  0  0  0  0
 23 24  1  0  0  0  0
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 10 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,607)
2612

>  <Formula> (2,607)
C21H24N2O2

>  <MolWeight> (2,607)
336.42746

>  <Cat> (2,607)
S0507

>  <Name> (2,607)
CBL0137

>  <Synonyms> (2,607)
Curaxin-137, CBL-C137, CBLC137

>  <Target> (2,607)
NF-¦ÊB,p53

>  <Form> (2,607)
free base

>  <CAS> (2,607)
1197996-80-7

>  <URL> (2,607)
http://www.selleckchem.com/products/cbl-0137.html

$$$$

csChFnd80/04182514562D

 40 42  0  0  0  0  0  0  0  0999 V2000
   15.2577    4.7174    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    2.8049    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.8577    2.2925    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    5.6049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3556   10.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5680    9.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.2049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2239    7.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0115    8.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 36 37  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
  9 40  1  0  0  0  0
M  END
>  <Mol_ID> (2,608)
2613

>  <Formula> (2,608)
C32H36F3NO4

>  <MolWeight> (2,608)
555.6277496

>  <Cat> (2,608)
S0555

>  <Name> (2,608)
Adomeglivant

>  <Synonyms> (2,608)
LY2409021

>  <Target> (2,608)
Glucagon Receptor

>  <Form> (2,608)
free base

>  <CAS> (2,608)
1488363-78-5

>  <URL> (2,608)
http://www.selleckchem.com/products/ly2409021-adomeglivant.html

$$$$

csChFnd80/04182514562D

 26 28  0  0  0  0  0  0  0  0999 V2000
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 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (2,609)
2614

>  <Formula> (2,609)
C19H11ClN3NaO2

>  <MolWeight> (2,609)
371.75231

>  <Cat> (2,609)
S0707

>  <Name> (2,609)
Silmitasertib (CX-4945)?sodium salt

>  <Synonyms> (2,609)
CX-4945 sodium salt

>  <Target> (2,609)
Casein Kinase

>  <Form> (2,609)
sodium

>  <CAS> (2,609)
1309357-15-0

>  <URL> (2,609)
http://www.selleckchem.com/products/silmitasertib-sodium-salt.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (2,610)
2615

>  <Formula> (2,610)
C17H17N3O

>  <MolWeight> (2,610)
279.33638

>  <Cat> (2,610)
S0777

>  <Name> (2,610)
Isuzinaxib (APX-115 free base)

>  <Synonyms> (2,610)
Ewha-18278 free base

>  <Target> (2,610)
CCR,Interleukins,NADPH-oxidase,TNF-alpha

>  <Form> (2,610)
free base

>  <CAS> (2,610)
1270084-92-8

>  <URL> (2,610)
http://www.selleckchem.com/products/apx-115-free-base.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (2,611)
2616

>  <Formula> (2,611)
C25H34N6O8S2

>  <MolWeight> (2,611)
610.70286

>  <Cat> (2,611)
S0785

>  <Name> (2,611)
Apilimod (STA-5326) mesylate

>  <Synonyms> (2,611)
STA-5326 mesylate

>  <Target> (2,611)
Interleukins,PIKfyve

>  <Form> (2,611)
mesylate

>  <CAS> (2,611)
870087-36-8

>  <URL> (2,611)
http://www.selleckchem.com/products/apilimod-mesylate.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (2,612)
2617

>  <Formula> (2,612)
C26H30FNO7S

>  <MolWeight> (2,612)
519.5823032

>  <Cat> (2,612)
S0994

>  <Name> (2,612)
Ipragliflozin L-Proline

>  <Synonyms> (2,612)
N/A

>  <Target> (2,612)
SGLT

>  <Form> (2,612)
free base

>  <CAS> (2,612)
951382-34-6

>  <URL> (2,612)
http://www.selleckchem.com/products/ipragliflozin-l-proline.html

$$$$

csChFnd80/04182514562D

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   20.5739    9.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7823   10.4808    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.9947    9.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9947    8.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2071    7.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4196    8.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4196    9.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2071   10.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7823    6.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9905    5.5977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2029    6.2977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4154    5.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4154    4.1977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2029    3.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9905    4.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9450    6.2928    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.7367    5.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5243    4.8952    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.0367    6.8077    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.4368    4.3828    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.1533    5.5952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1533    6.9905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
  3 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 32 35  2  0  0  0  0
 33 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 33  1  0  0  0  0
 38 41  1  0  0  0  0
 42 41  1  1  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 43 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 53  1  0  0  0  0
 37 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 64  2  0  0  0  0
 59 65  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 46 51  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  1  0  0  0  0
 60 63  1  0  0  0  0
M  END
>  <Mol_ID> (2,613)
2618

>  <Formula> (2,613)
C47H55ClF3N5O6S3

>  <MolWeight> (2,613)
974.6127096

>  <Cat> (2,613)
S1001

>  <Name> (2,613)
Navitoclax (ABT-263)

>  <Synonyms> (2,613)
N/A

>  <Target> (2,613)
Bcl-2

>  <Form> (2,613)
free base

>  <CAS> (2,613)
923564-51-6

>  <URL> (2,613)
http://www.selleckchem.com/products/ABT-263.html

$$$$

csChFnd80/04182514562D

 22 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3372    3.1732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3372    4.5731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0858    2.4246    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0858    5.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5496    2.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8173    3.1439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8173    4.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5496    5.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7620    3.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3372    5.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7620    4.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7996    1.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3998    1.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5272    6.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0359    5.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0473    6.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7844    7.4699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2623    7.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2677    8.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4720    6.7314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  1  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  1  0  0  0
  5  8  1  0  0  0  0
  5 14  1  1  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 13 17  1  0  0  0  0
 16 19  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,614)
2619

>  <Formula> (2,614)
C20H28O2

>  <MolWeight> (2,614)
300.43512

>  <Cat> (2,614)
S3226

>  <Name> (2,614)
Dehydroabietic acid

>  <Synonyms> (2,614)
DAA, DHAA

>  <Target> (2,614)
Anti-infection,Src,Syk,TAK1

>  <Form> (2,614)
free base

>  <CAS> (2,614)
1740-19-8

>  <URL> (2,614)
http://www.selleckchem.com/products/dehydroabietic-acid.html

$$$$

csChFnd80/04182514562D

 38 45  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    9.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 10  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19  6  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 19  2  0  0  0  0
 16 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 15 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 24  1  0  0  0  0
 21 29  1  0  0  0  0
 28 30  1  0  0  0  0
 26 31  1  0  0  0  0
 13 32  1  0  0  0  0
 11 33  1  0  0  0  0
  3 34  1  0  0  0  0
  1 35  1  0  0  0  0
 23 36  1  0  0  0  0
  7 37  2  0  0  0  0
 25 38  2  0  0  0  0
M  END
>  <Mol_ID> (2,615)
2620

>  <Formula> (2,615)
C30H16O8

>  <MolWeight> (2,615)
504.44324

>  <Cat> (2,615)
S3273

>  <Name> (2,615)
Hypericin

>  <Synonyms> (2,615)
Hyp, HY

>  <Target> (2,615)
Hydroxylase,MAO,P450 (e.g. CYP17),PKC,Reverse Transcriptase,Telomerase

>  <Form> (2,615)
free base

>  <CAS> (2,615)
548-04-9

>  <URL> (2,615)
http://www.selleckchem.com/products/hypericin.html

$$$$

csChFnd80/04182514562D

 91100  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.5879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    6.2879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    7.6879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0496    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    7.6879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.6289    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    9.7806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8909    5.5879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1033    6.2879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1033    7.6879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8909    8.3879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6784    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    9.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991   10.4806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    9.7806    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7316   10.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0431   11.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1702   12.8475    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7702   12.8475    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8973   11.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2089   10.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    9.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702   11.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8702   14.0599    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1702   15.2723    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.0702   14.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2702   14.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9702   15.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2702   16.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8702   16.4848    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1726   17.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8702   18.9012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3115    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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  1  7  1  1  0  0  0
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  5  9  1  1  0  0  0
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 22 76  1  1  0  0  0
 31 77  1  1  0  0  0
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 63 80  1  1  0  0  0
 65 81  1  1  0  0  0
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  2 83  1  6  0  0  0
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 15 85  1  6  0  0  0
 37 86  1  6  0  0  0
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M  END
>  <Mol_ID> (2,616)
2621

>  <Formula> (2,616)
C56H90O33

>  <MolWeight> (2,616)
1291.294

>  <Cat> (2,616)
S3282

>  <Name> (2,616)
Rebaudioside M

>  <Synonyms> (2,616)
N/A

>  <Target> (2,616)
Others

>  <Form> (2,616)
free base

>  <CAS> (2,616)
1220616-44-3

>  <URL> (2,616)
http://www.selleckchem.com/products/rebaudioside-m.html

$$$$

csChFnd80/04182514562D

 29 30  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  3  8  2  0  0  0  0
  5  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
 16 17  1  0  0  0  0
 13 16  1  0  0  0  0
 18 19  1  0  0  0  0
 12 18  1  0  0  0  0
  7 10  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
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 26 27  1  0  0  0  0
 23 26  1  0  0  0  0
 28 29  1  0  0  0  0
 22 28  1  0  0  0  0
  1 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,617)
2622

>  <Formula> (2,617)
C23H24O6

>  <MolWeight> (2,617)
396.43306

>  <Cat> (2,617)
S6630

>  <Name> (2,617)
Dimethylcurcumin (ASC-J9)

>  <Synonyms> (2,617)
Dimethyl curcumin, ASCJ 9, GO-Y025

>  <Target> (2,617)
Androgen Receptor

>  <Form> (2,617)
free base

>  <CAS> (2,617)
52328-98-0

>  <URL> (2,617)
http://www.selleckchem.com/products/dimethylcurcumin-asc-j9.html

$$$$

csChFnd80/04182514562D

 24 25  0  0  0  0  0  0  0  0999 V2000
    6.0621    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8496    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  4 11  1  0  0  0  0
 14 15  1  0  0  0  0
  2 14  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
 19 23  1  0  0  0  0
 17 24  1  0  0  0  0
 16 20  1  0  0  0  0
  5 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,618)
2623

>  <Formula> (2,618)
C14H19N5O4S

>  <MolWeight> (2,618)
353.39676

>  <Cat> (2,618)
S6664

>  <Name> (2,618)
Gefapixant

>  <Synonyms> (2,618)
AF-219, MK-7264, R1646,RG-1646,RO 4926219

>  <Target> (2,618)
P2 Receptor

>  <Form> (2,618)
free base

>  <CAS> (2,618)
1015787-98-0

>  <URL> (2,618)
http://www.selleckchem.com/products/gefapixant.html

$$$$

csChFnd80/04182514562D

 31 36  0  0  0  0  0  0  0  0999 V2000
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    8.9535    5.4017    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4142    3.7525    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3714    5.2106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5245    7.5940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3121    6.8940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6663    8.2941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6507    0.9351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8492    9.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2900    0.6421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2791    6.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    7.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5890    1.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7841    3.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2191    2.1331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7949    2.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6928    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 19  1  0  0  0  0
  3 28  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 15  1  0  0  0  0
  5 17  2  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  6 23  1  0  0  0  0
  7 18  2  0  0  0  0
  8 10  1  0  0  0  0
  8 21  2  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 23  2  0  0  0  0
 11 27  2  0  0  0  0
 12 13  1  0  0  0  0
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 13 14  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 20  1  0  0  0  0
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 19 22  1  0  0  0  0
 20 24  2  0  0  0  0
 22 26  2  0  0  0  0
 22 28  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 30  2  0  0  0  0
 27 29  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
>  <Mol_ID> (2,619)
2624

>  <Formula> (2,619)
C20H15F3N8

>  <MolWeight> (2,619)
424.3819096

>  <Cat> (2,619)
S6762

>  <Name> (2,619)
Bozitinib (PLB-1001)

>  <Synonyms> (2,619)
CBT-101, APL-101, CBI-3103

>  <Target> (2,619)
c-Met

>  <Form> (2,619)
free base

>  <CAS> (2,619)
1440964-89-5

>  <URL> (2,619)
http://www.selleckchem.com/products/bozitinib.html

$$$$

csChFnd80/04182514562D

 17 19  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6062    3.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6062    1.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  1  2  1  0  0  0  0
  1  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 13 17  2  0  0  0  0
 12 14  2  0  0  0  0
  1 15  1  0  0  0  0
M  END
>  <Mol_ID> (2,620)
2625

>  <Formula> (2,620)
C13H15NO3

>  <MolWeight> (2,620)
233.2631

>  <Cat> (2,620)
S6803

>  <Name> (2,620)
1-BCP

>  <Synonyms> (2,620)
Piperonylic acid piperidide

>  <Target> (2,620)
GluR

>  <Form> (2,620)
free base

>  <CAS> (2,620)
34023-62-6

>  <URL> (2,620)
http://www.selleckchem.com/products/1-bcp.html

$$$$

csChFnd80/04182514562D

 33 38  0  0  0  0  0  0  0  0999 V2000
    7.7960    0.8959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3870    6.6537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3870    8.9070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.3804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7041    8.9928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6041   10.2053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1267    1.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5617    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4574    1.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8924    0.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6917    2.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3218    2.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6268    3.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8869    4.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1918    5.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8219    5.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2041    7.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3041    8.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3041    6.5679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7041    6.5679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4041    7.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 18  2  0  0  0  0
  3 19  1  0  0  0  0
  4 17  1  0  0  0  0
  4 22  2  0  0  0  0
  5 24  1  0  0  0  0
  5 30  2  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 22 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  2  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (2,621)
2626

>  <Formula> (2,621)
C27H24N6

>  <MolWeight> (2,621)
432.51966

>  <Cat> (2,621)
S6811

>  <Name> (2,621)
Miransertib (ARQ-092)

>  <Synonyms> (2,621)
N/A

>  <Target> (2,621)
Akt

>  <Form> (2,621)
free base

>  <CAS> (2,621)
1313881-70-7

>  <URL> (2,621)
http://www.selleckchem.com/products/miransertib.html

$$$$

csChFnd80/04182514562D

 38 41  0  0  0  0  0  0  0  0999 V2000
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    8.4870    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 37  2  0  0  0  0
  8 38  2  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 21  2  0  0  0  0
 10 18  1  0  0  0  0
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 11 13  2  0  0  0  0
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 11 23  1  0  0  0  0
 12 14  2  0  0  0  0
 12 16  1  0  0  0  0
 12 24  1  0  0  0  0
 13 21  1  0  0  0  0
 13 25  1  0  0  0  0
 14 22  1  0  0  0  0
 14 26  1  0  0  0  0
 15 19  1  0  0  0  0
 15 27  2  0  0  0  0
 16 20  1  0  0  0  0
 16 28  2  0  0  0  0
 17 23  2  0  0  0  0
 17 31  1  0  0  0  0
 18 24  2  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 25 29  2  0  0  0  0
 25 37  1  0  0  0  0
 26 30  2  0  0  0  0
 26 38  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (2,622)
2627

>  <Formula> (2,622)
C30H30O8

>  <MolWeight> (2,622)
518.5544

>  <Cat> (2,622)
S6852

>  <Name> (2,622)
Gossypol

>  <Synonyms> (2,622)
BL 193

>  <Target> (2,622)
Apoptosis related,Bcl-2,Dehydrogenase

>  <Form> (2,622)
free base

>  <CAS> (2,622)
303-45-7

>  <URL> (2,622)
http://www.selleckchem.com/products/gossypol.html

$$$$

csChFnd80/04182514562D

 30 34  0  0  0  0  0  0  0  0999 V2000
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   10.7606    4.4928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0989    4.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 14 16  1  0  0  0  0
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 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (2,623)
2628

>  <Formula> (2,623)
C23H22F2N4O

>  <MolWeight> (2,623)
408.4437864

>  <Cat> (2,623)
S6853

>  <Name> (2,623)
ONC206

>  <Synonyms> (2,623)
N/A

>  <Target> (2,623)
Dopamine Receptor

>  <Form> (2,623)
free base

>  <CAS> (2,623)
1638178-87-6

>  <URL> (2,623)
http://www.selleckchem.com/products/onc206.html

$$$$

csChFnd80/04182514562D

 18 16  0  0  0  0  0  0  0  0999 V2000
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   18.0813    2.7976    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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   16.8731    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.0813    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2639    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   25.9615    2.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7369    4.0299    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
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    0.0000   27.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  1  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
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  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
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 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (2,624)
2629

>  <Formula> (2,624)
C5H7N6NaO5S

>  <MolWeight> (2,624)
286.20105

>  <Cat> (2,624)
S6854

>  <Name> (2,624)
Triazavirin

>  <Synonyms> (2,624)
TZV, Riamilovir

>  <Target> (2,624)
DNA/RNA Synthesis,Influenza Virus,Nucleoside Analog/Antimetabolite

>  <Form> (2,624)
free base

>  <CAS> (2,624)
928659-17-0

>  <URL> (2,624)
http://www.selleckchem.com/products/triazavirin.html

$$$$

csChFnd80/04182514562D

 41 45  0  0  0  0  0  0  0  0999 V2000
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    4.1790    2.4889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8242    2.9619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6791    9.9708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0315    5.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8838    7.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4564    3.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2414    5.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 39  1  0  0  0  0
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  2 24  1  0  0  0  0
  3 13  1  0  0  0  0
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  5 35  1  0  0  0  0
  6 19  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 19  1  0  0  0  0
  9 27  1  0  0  0  0
 10 26  2  0  0  0  0
 10 41  1  0  0  0  0
 11 12  2  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 13 16  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 15 22  2  0  0  0  0
 15 23  1  0  0  0  0
 22 32  1  0  0  0  0
 23 33  2  0  0  0  0
 24 28  2  0  0  0  0
 24 30  1  0  0  0  0
 25 26  1  0  0  0  0
 25 29  2  0  0  0  0
 25 31  1  0  0  0  0
 26 28  1  0  0  0  0
 27 36  2  0  0  0  0
 27 37  1  0  0  0  0
 29 38  1  0  0  0  0
 30 31  2  0  0  0  0
 32 34  2  0  0  0  0
 33 34  1  0  0  0  0
 35 39  2  0  0  0  0
 35 40  1  0  0  0  0
 36 39  1  0  0  0  0
 37 40  2  0  0  0  0
 38 41  2  0  0  0  0
M  END
>  <Mol_ID> (2,625)
2630

>  <Formula> (2,625)
C31H29FN4O5

>  <MolWeight> (2,625)
556.5841632

>  <Cat> (2,625)
S6870

>  <Name> (2,625)
Ningetinib

>  <Synonyms> (2,625)
CT-053, DE-120, CT053PTSA

>  <Target> (2,625)
Axl,c-Met,VEGFR

>  <Form> (2,625)
free base

>  <CAS> (2,625)
1394820-69-9

>  <URL> (2,625)
http://www.selleckchem.com/products/ningetinib.html

$$$$

csChFnd80/04182514562D

 25 28  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,626)
2631

>  <Formula> (2,626)
C19H15ClN4O

>  <MolWeight> (2,626)
350.8016

>  <Cat> (2,626)
S6888

>  <Name> (2,626)
SEL201

>  <Synonyms> (2,626)
SLV-2436, SEL201-88

>  <Target> (2,626)
MNK

>  <Form> (2,626)
free base

>  <CAS> (2,626)
2095704-43-9

>  <URL> (2,626)
http://www.selleckchem.com/products/sel201.html

$$$$

csChFnd80/04182514562D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  1  0  0  0  0
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 10  5  1  0  0  0  0
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 14 10  1  0  0  0  0
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 17 12  1  0  0  0  0
 10 18  1  6  0  0  0
 11 19  1  6  0  0  0
  5 20  1  1  0  0  0
  9 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 17 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 25 28  2  0  0  0  0
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M  END
>  <Mol_ID> (2,627)
2632

>  <Formula> (2,627)
C24H34O5

>  <MolWeight> (2,627)
402.52376

>  <Cat> (2,627)
S6896

>  <Name> (2,627)
Clascoterone

>  <Synonyms> (2,627)
Winlevi, Cortexolone 17 alpha-propionate, Cortexolone 17¦Á-propionate, CB-03-01

>  <Target> (2,627)
Androgen Receptor

>  <Form> (2,627)
free base

>  <CAS> (2,627)
19608-29-8

>  <URL> (2,627)
http://www.selleckchem.com/products/clascoterone.html

$$$$

csChFnd80/04182514562D

 37 42  0  0  0  0  0  0  0  0999 V2000
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 31 26  1  0  0  0  0
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M  END
>  <Mol_ID> (2,628)
2633

>  <Formula> (2,628)
C25H29N9O3

>  <MolWeight> (2,628)
503.55626

>  <Cat> (2,628)
S6910

>  <Name> (2,628)
Preladenant

>  <Synonyms> (2,628)
Privadenant, SCH 420814, MK-3814

>  <Target> (2,628)
Adenosine Receptor

>  <Form> (2,628)
free base

>  <CAS> (2,628)
377727-87-2

>  <URL> (2,628)
http://www.selleckchem.com/products/preladenant.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (2,629)
2634

>  <Formula> (2,629)
C22H26N2O4

>  <MolWeight> (2,629)
382.45284

>  <Cat> (2,629)
S7394

>  <Name> (2,629)
MDL-28170

>  <Synonyms> (2,629)
Calpain Inhibitor III

>  <Target> (2,629)
Cysteine Protease

>  <Form> (2,629)
free base

>  <CAS> (2,629)
88191-84-8

>  <URL> (2,629)
http://www.selleckchem.com/products/mdl-28170.html

$$$$

csChFnd80/04182514562D

 50 54  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,630)
2635

>  <Formula> (2,630)
C41H52N4O4S

>  <MolWeight> (2,630)
696.94098

>  <Cat> (2,630)
S8512

>  <Name> (2,630)
Cenicriviroc (TAK-652)

>  <Synonyms> (2,630)
CVC, TBR-652

>  <Target> (2,630)
CCR,HIV

>  <Form> (2,630)
free base

>  <CAS> (2,630)
497223-25-3

>  <URL> (2,630)
http://www.selleckchem.com/products/cenicriviroc.html

$$$$

csChFnd80/04182514562D

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C19H16N2O2S

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ARN-3236

>  <Synonyms> (2,631)
N/A

>  <Target> (2,631)
Apoptosis related,SIK

>  <Form> (2,631)
free base

>  <CAS> (2,631)
1613710-01-2

>  <URL> (2,631)
http://www.selleckchem.com/products/arn-3236.html

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2637

>  <Formula> (2,632)
C25H27N5O2

>  <MolWeight> (2,632)
429.51418

>  <Cat> (2,632)
S8574

>  <Name> (2,632)
BI 894999

>  <Synonyms> (2,632)
N/A

>  <Target> (2,632)
Epigenetic Reader Domain

>  <Form> (2,632)
free base

>  <CAS> (2,632)
1660117-38-3

>  <URL> (2,632)
http://www.selleckchem.com/products/bi894999.html

$$$$

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A   29
Rotation(+)
M  END
>  <Mol_ID> (2,633)
2638

>  <Formula> (2,633)
C19H18F2N4O2RS

>  <MolWeight> (2,633)
404.4336264

>  <Cat> (2,633)
S8730

>  <Name> (2,633)
BAY 1251152

>  <Synonyms> (2,633)
(+)-BAY-1251152

>  <Target> (2,633)
CDK

>  <Form> (2,633)
free base

>  <CAS> (2,633)
1610358-56-9

>  <URL> (2,633)
http://www.selleckchem.com/products/bay1251152.html

$$$$

csChFnd80/04182514562D

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>  <Formula> (2,634)
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>  <MolWeight> (2,634)
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GSK3145095

>  <Synonyms> (2,634)
N/A

>  <Target> (2,634)
RIP kinase

>  <Form> (2,634)
free base

>  <CAS> (2,634)
1622849-43-7

>  <URL> (2,634)
http://www.selleckchem.com/products/gsk3145095.html

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M  END
>  <Mol_ID> (2,635)
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>  <Formula> (2,635)
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>  <MolWeight> (2,635)
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>  <Cat> (2,635)
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>  <Name> (2,635)
BI-3406

>  <Synonyms> (2,635)
N/A

>  <Target> (2,635)
Ras

>  <Form> (2,635)
free base

>  <CAS> (2,635)
2230836-55-0

>  <URL> (2,635)
http://www.selleckchem.com/products/bi-3406.html

$$$$

csChFnd80/04182514562D

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>  <Mol_ID> (2,636)
2641

>  <Formula> (2,636)
C32H30FN5O4

>  <MolWeight> (2,636)
567.6101032

>  <Cat> (2,636)
S8975

>  <Name> (2,636)
Mezigdomide (CC-92480)

>  <Synonyms> (2,636)
N/A

>  <Target> (2,636)
E3 Ligase

>  <Form> (2,636)
free base

>  <CAS> (2,636)
2259648-80-9

>  <URL> (2,636)
http://www.selleckchem.com/products/cc-92480.html

$$$$

csChFnd80/04182514562D

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>  <Mol_ID> (2,637)
2642

>  <Formula> (2,637)
C38H47O7PS

>  <MolWeight> (2,637)
678.814341

>  <Cat> (2,637)
S8978

>  <Name> (2,637)
Mitoquinone (MitoQ10) mesylate

>  <Synonyms> (2,637)
MitoQ, Mitoubiquinone

>  <Target> (2,637)
ROS

>  <Form> (2,637)
mesylate

>  <CAS> (2,637)
845959-50-4

>  <URL> (2,637)
http://www.selleckchem.com/products/mitoquinone-mesylate.html

$$$$

csChFnd80/04182514562D

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>  <Mol_ID> (2,638)
2643

>  <Formula> (2,638)
C19H23FN2O3S

>  <MolWeight> (2,638)
378.4609232

>  <Cat> (2,638)
S8992

>  <Name> (2,638)
RBN012759

>  <Synonyms> (2,638)
N/A

>  <Target> (2,638)
PARP

>  <Form> (2,638)
free base

>  <CAS> (2,638)
2360851-29-0

>  <URL> (2,638)
http://www.selleckchem.com/products/rbn012759.html

$$$$

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  7 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,639)
2644

>  <Formula> (2,639)
C15H11FN2

>  <MolWeight> (2,639)
238.2596432

>  <Cat> (2,639)
S8997

>  <Name> (2,639)
680C91

>  <Synonyms> (2,639)
N/A

>  <Target> (2,639)
IDO/TDO

>  <Form> (2,639)
free base

>  <CAS> (2,639)
163239-22-3

>  <URL> (2,639)
http://www.selleckchem.com/products/680c91.html

$$$$

csChFnd80/04182514562D

 32 35  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
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 26 29  1  0  0  0  0
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 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
M  END
>  <Mol_ID> (2,640)
2645

>  <Formula> (2,640)
C26H25N3O3

>  <MolWeight> (2,640)
427.495

>  <Cat> (2,640)
S9600

>  <Name> (2,640)
Orelabrutinib (ICP-022)

>  <Synonyms> (2,640)
ICP-022

>  <Target> (2,640)
BTK

>  <Form> (2,640)
free base

>  <CAS> (2,640)
1655504-04-3

>  <URL> (2,640)
http://www.selleckchem.com/products/orelabrutinib.html

$$$$

csChFnd80/04182514562D

 30 35  0  0  0  0  0  0  0  0999 V2000
   12.6544    7.6448    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1080    2.6928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3264    4.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 18  1  0  0  0  0
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  3 26  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5 20  2  0  0  0  0
  6 21  2  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 23  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
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 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  2  0  0  0  0
 12 13  2  0  0  0  0
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 15 18  1  0  0  0  0
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 22 24  2  0  0  0  0
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 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (2,641)
2646

>  <Formula> (2,641)
C22H13FN2O5

>  <MolWeight> (2,641)
404.3474232

>  <Cat> (2,641)
S9602

>  <Name> (2,641)
Elraglusib

>  <Synonyms> (2,641)
9-ing-41

>  <Target> (2,641)
Apoptosis related,GSK-3

>  <Form> (2,641)
free base

>  <CAS> (2,641)
1034895-42-5

>  <URL> (2,641)
http://www.selleckchem.com/products/9-ing-41.html

$$$$

csChFnd80/04182514562D

 22 23  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0  0  0  0
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
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 10 11  1  0  0  0  0
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 13 15  2  0  0  0  0
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 19 14  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,642)
2647

>  <Formula> (2,642)
C13H16F3N5O

>  <MolWeight> (2,642)
315.2942496

>  <Cat> (2,642)
S9604

>  <Name> (2,642)
IM156

>  <Synonyms> (2,642)
HL156A

>  <Target> (2,642)
AMPK,Apoptosis related,OXPHOS

>  <Form> (2,642)
free base

>  <CAS> (2,642)
1422365-93-2

>  <URL> (2,642)
http://www.selleckchem.com/products/im156.html

$$$$

csChFnd80/04182514562D

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   12.1244   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9120    8.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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 19 20  2  0  0  0  0
M  END
>  <Mol_ID> (2,643)
2648

>  <Formula> (2,643)
C18H32O3

>  <MolWeight> (2,643)
296.44488

>  <Cat> (2,643)
S9611

>  <Name> (2,643)
ABTL-0812

>  <Synonyms> (2,643)
¦Á-Hydroxylinoleic acid

>  <Target> (2,643)
Akt,Autophagy,mTOR,ROS

>  <Form> (2,643)
free base

>  <CAS> (2,643)
57818-44-7

>  <URL> (2,643)
http://www.selleckchem.com/products/abtl-0812.html

$$$$

csChFnd80/04182514562D

 35 37  0  0  0  0  0  0  0  0999 V2000
    2.4147    3.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4147    2.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6273    1.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8398    2.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8398    3.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6273    4.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2065    4.1884    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0481    1.3930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2065    1.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2606    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2606    3.4929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4729    1.3930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6855    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8980    1.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1105    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1105    3.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8980    4.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6855    3.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3228    4.1930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5354    3.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7478    4.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9602    3.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9604    2.0929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7480    1.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1726    4.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.5975    4.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8080    3.4941    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   20.5974    5.5907    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   21.8059    4.8907    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    0.0001    2.0897    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2064    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6966    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  2  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 13  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
M  ISO  1  30   2
M  ISO  1  31   2
M  ISO  1  32   2
M  END
>  <Mol_ID> (2,644)
2649

>  <Formula> (2,644)
C21H13ClD3F3N4O3

>  <MolWeight> (2,644)
467.843434934

>  <Cat> (2,644)
S9621

>  <Name> (2,644)
Donafenib (Sorafenib D3)

>  <Synonyms> (2,644)
Bay 43-9006 D3, CM-4307

>  <Target> (2,644)
Raf,VEGFR

>  <Form> (2,644)
free base

>  <CAS> (2,644)
1130115-44-4

>  <URL> (2,644)
http://www.selleckchem.com/products/donafenib-sorafenib-d3.html

$$$$

csChFnd80/04182514562D

 18 20  0  0  0  0  0  0  0  0999 V2000
    5.6000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  2  0  0  0  0
  8 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 15 18  1  0  0  0  0
  2 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,645)
2650

>  <Formula> (2,645)
C15H12O3

>  <MolWeight> (2,645)
240.25398

>  <Cat> (2,645)
S9634

>  <Name> (2,645)
Phenoxodiol (Haginin E)

>  <Synonyms> (2,645)
Idronoxil, Dehydroequol, NV 06, PXD

>  <Target> (2,645)
Apoptosis related,Caspase,IAP,Topoisomerase

>  <Form> (2,645)
free base

>  <CAS> (2,645)
81267-65-4

>  <URL> (2,645)
http://www.selleckchem.com/products/phenoxodiol.html

$$$$

csChFnd80/04182514562D

 39 44  0  0  0  0  0  0  0  0999 V2000
    2.8103    3.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4409    3.4123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5042    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    0.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2430    1.7897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6430    1.7897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0756    3.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9430    3.9441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9430    5.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7305    6.0441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1554    6.0441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9430    8.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1554    7.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2176    5.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4300    6.0441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6425    5.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8549    6.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8549    7.4441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6425    8.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4300    7.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7820    9.1341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4297    9.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0673    8.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4196    7.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5803   10.2441    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4071    3.5538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  6  7  1  0  0  0  0
  1  9  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  9 10  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 25 26  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 27 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 33 36  1  0  0  0  0
 30 35  1  0  0  0  0
 25 27  1  0  0  0  0
 22 25  1  0  0  0  0
 15 19  1  0  0  0  0
 16 37  1  0  0  0  0
 12 14  1  0  0  0  0
  4 38  1  0  0  0  0
  8 39  1  0  0  0  0
M  END
>  <Mol_ID> (2,646)
2651

>  <Formula> (2,646)
C25H29F2N9O3

>  <MolWeight> (2,646)
541.5530664

>  <Cat> (2,646)
S9639

>  <Name> (2,646)
VX-803 (M4344)

>  <Synonyms> (2,646)
ATR inhibitor 2

>  <Target> (2,646)
ATM/ATR,Chk

>  <Form> (2,646)
free base

>  <CAS> (2,646)
1613191-99-3

>  <URL> (2,646)
http://www.selleckchem.com/products/vx803-m4344.html

$$$$

csChFnd80/04182514562D

 80 89  0  0  0  0  0  0  0  0999 V2000
   12.3829   14.5583    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.8465    6.9454    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.9584    5.6604    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3543    8.9056    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5989    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0752   15.2580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0466   11.1007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315   16.2664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6589   12.5992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2451   19.4377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4242   15.5532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6225   17.6357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2263   13.9308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9666   10.4042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   21.8485    9.4780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3590   10.2579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8881   12.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9284   11.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3966   12.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0590    9.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0298    9.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3895   12.4157    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.0256    8.3454    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2640   11.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2714    9.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2503   13.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0590    7.6454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6895   11.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8485    7.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9851   12.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4838    9.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7818   12.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6256    8.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6605    9.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4624    8.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3200   11.4942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1801    7.6454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1737   12.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1801    9.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (2,647)
2652

>  <Formula> (2,647)
C57H65F5N10O8

>  <MolWeight> (2,647)
1113.180216

>  <Cat> (2,647)
S9641

>  <Name> (2,647)
Pibrentasvir (ABT-530)

>  <Synonyms> (2,647)
N/A

>  <Target> (2,647)
HCV Protease

>  <Form> (2,647)
free base

>  <CAS> (2,647)
1353900-92-1

>  <URL> (2,647)
http://www.selleckchem.com/products/pibrentasvir-abt-530-.html

$$$$

csChFnd80/04182514562D

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>  <Mol_ID> (2,648)
2653

>  <Formula> (2,648)
C22H24F3N3O3

>  <MolWeight> (2,648)
435.4394696

>  <Cat> (2,648)
S9648

>  <Name> (2,648)
NEO2734

>  <Synonyms> (2,648)
EP31670

>  <Target> (2,648)
Epigenetic Reader Domain,Histone Acetyltransferase

>  <Form> (2,648)
free base

>  <CAS> (2,648)
2081072-29-7

>  <URL> (2,648)
http://www.selleckchem.com/products/neo2734.html

$$$$

csChFnd80/04182514562D

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>  <Mol_ID> (2,649)
2654

>  <Formula> (2,649)
C25H27F2N4O8P

>  <MolWeight> (2,649)
580.4744474

>  <Cat> (2,649)
S9649

>  <Name> (2,649)
Acelarin (NUC-1031)

>  <Synonyms> (2,649)
CPF-31, MTL-007, GTPL7389

>  <Target> (2,649)
DNA/RNA Synthesis

>  <Form> (2,649)
free base

>  <CAS> (2,649)
840506-29-8

>  <URL> (2,649)
http://www.selleckchem.com/products/acelarin-nuc-1031.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (2,650)
2655

>  <Formula> (2,650)
C27H27F2N5O3

>  <MolWeight> (2,650)
507.5317864

>  <Cat> (2,650)
S9660

>  <Name> (2,650)
Remibrutinib (LOU064)

>  <Synonyms> (2,650)
N/A

>  <Target> (2,650)
BTK,Interleukins

>  <Form> (2,650)
free base

>  <CAS> (2,650)
1787294-07-8

>  <URL> (2,650)
http://www.selleckchem.com/products/remibrutinib-lou064.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (2,651)
2656

>  <Formula> (2,651)
C33H38N4O6

>  <MolWeight> (2,651)
586.67802

>  <Cat> (2,651)
S1198

>  <Name> (2,651)
Irinotecan (CPT-11)

>  <Synonyms> (2,651)
(+)-Irinotecan,CPT-11

>  <Target> (2,651)
Topoisomerase

>  <Form> (2,651)
Free Base

>  <CAS> (2,651)
97682-44-5

>  <URL> (2,651)
https://www.selleckchem.com/products/Irinotecan-cpt-11.html

$$$$

csChFnd80/04182514562D

 35 42  0  0  0  0  0  0  0  0999 V2000
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    4.3424    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5549    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 27 30  2  0  0  0  0
  1 31  1  6  0  0  0
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M  END
>  <Mol_ID> (2,652)
2657

>  <Formula> (2,652)
C28H26N4O3

>  <MolWeight> (2,652)
466.53104

>  <Cat> (2,652)
S1421

>  <Name> (2,652)
Staurosporine (AM-2282)

>  <Synonyms> (2,652)
Antibiotic AM-2282, STS

>  <Target> (2,652)
ADC Cytotoxin,Antineoplastic and Immunosuppressive Antibiotics,CaMK,PKA,PKC,PKG,S6 Kinase

>  <Form> (2,652)
Free Base

>  <CAS> (2,652)
62996-74-1

>  <URL> (2,652)
https://www.selleckchem.com/products/Staurosporine.html

$$$$

csChFnd80/04182514562D

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   10.2091    5.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4760    2.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2898   12.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4117   12.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7548    1.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9623   12.9706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0896    0.7926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7218    0.2697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  2  0  0  0  0
 14 20  2  0  0  0  0
 14 21  1  0  0  0  0
 15 22  2  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  2  0  0  0  0
 17 26  1  0  0  0  0
 18 27  2  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 21 31  2  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
 22 25  1  0  0  0  0
 23 29  2  0  0  0  0
 24 30  2  0  0  0  0
 25 34  1  0  0  0  0
 26 35  1  0  0  0  0
 26 36  2  0  0  0  0
 27 37  1  0  0  0  0
 27 29  1  0  0  0  0
 28 38  1  0  0  0  0
 30 31  1  0  0  0  0
 31 39  1  0  0  0  0
 33 40  2  0  0  0  0
 38 41  1  0  0  0  0
 39 42  2  0  0  0  0
 41 43  1  0  0  0  0
 41 44  2  0  0  0  0
M  END
>  <Mol_ID> (2,653)
2658

>  <Formula> (2,653)
C34H32ClFeN4O4

>  <MolWeight> (2,653)
651.94028

>  <Cat> (2,653)
S5645

>  <Name> (2,653)
Hemin

>  <Synonyms> (2,653)
protohemin

>  <Target> (2,653)
Heme Oxygenase

>  <Form> (2,653)
Free Base

>  <CAS> (2,653)
16009-13-5

>  <URL> (2,653)
https://www.selleckchem.com/products/hemin.html

$$$$

csChFnd80/04182514562D

 18 18  0  0  0  0  0  0  0  0999 V2000
    4.8364    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8286    2.2087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8715    4.3598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6633    6.4417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2181    2.8887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6204    2.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0460    2.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0745    4.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9122    2.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2549    2.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0293    4.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4460    4.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6999    4.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4629    2.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2373    5.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6633    5.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 18  1  0  0  0  0
  4 18  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 11  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,654)
2659

>  <Formula> (2,654)
C12H13ClN2O3

>  <MolWeight> (2,654)
268.69622

>  <Cat> (2,654)
S0541

>  <Name> (2,654)
Dazoxiben hydrochloride

>  <Synonyms> (2,654)
Dazoxiben HCl

>  <Target> (2,654)
P450 (e.g. CYP17),PGES,Prostaglandin Receptor

>  <Form> (2,654)
Hydrochloride

>  <CAS> (2,654)
74226-22-5

>  <URL> (2,654)
https://www.selleckchem.com/products/dazoxiben.html

$$$$

csChFnd80/04182514562D

 23 24  0  0  0  0  0  0  0  0999 V2000
    8.2942    4.7235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8594    3.3928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0545    1.7733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9894    5.4769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1643    7.3848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7497    0.2733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8594    8.1383    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7943    7.0962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4895    7.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5544    4.1461    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1845    3.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3593    5.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7497    2.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2944    9.4690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5545    8.8916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5667    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    3.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 19  1  0  0  0  0
  3 19  2  0  0  0  0
 10  4  1  6  0  0  0
  4 12  1  0  0  0  0
  8  5  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  6  0  0  0
  8 12  1  6  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  2  0  0  0  0
 15 17  1  0  0  0  0
 15 20  2  0  0  0  0
 17 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
>  <Mol_ID> (2,655)
2660

>  <Formula> (2,655)
C17H23N3O3

>  <MolWeight> (2,655)
317.38282

>  <Cat> (2,655)
S0552

>  <Name> (2,655)
BNC210

>  <Synonyms> (2,655)
H-Ile-Trp-OH, IW-2143

>  <Target> (2,655)
AChR

>  <Form> (2,655)
Free Base

>  <CAS> (2,655)
13589-06-5

>  <URL> (2,655)
https://www.selleckchem.com/products/bnc210.html

$$$$

csChFnd80/04182514562D

 17 19  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2001    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.5995    0.2734    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5995    2.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4166    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  2  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
>  <Mol_ID> (2,656)
2661

>  <Formula> (2,656)
C14H14ClNS

>  <MolWeight> (2,656)
263.78566

>  <Cat> (2,656)
S0721

>  <Name> (2,656)
Ticlopidine

>  <Synonyms> (2,656)
Yuclid, Ticlopidinum, Ticlopidina,PCR 5332

>  <Target> (2,656)
Adenosine Receptor,P450 (e.g. CYP17)

>  <Form> (2,656)
Free Base

>  <CAS> (2,656)
55142-85-3

>  <URL> (2,656)
https://www.selleckchem.com/products/ticlopidine.html

$$$$

csChFnd80/04182514562D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.1741    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4521    1.6290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0239    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5153    2.6694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2363    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8444    1.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8114    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7521    0.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3827    0.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8114    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5990    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6673    0.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4138    3.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3866    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5990    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3866    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0596    0.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8062    3.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6291    2.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 20  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  2  0  0  0  0
  5  9  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,657)
2662

>  <Formula> (2,657)
C16H15N3O

>  <MolWeight> (2,657)
265.3098

>  <Cat> (2,657)
S0759

>  <Name> (2,657)
FPL 62064

>  <Synonyms> (2,657)
N/A

>  <Target> (2,657)
COX,Lipoxygenase

>  <Form> (2,657)
Free Base

>  <CAS> (2,657)
103141-09-9

>  <URL> (2,657)
https://www.selleckchem.com/products/fpl-62064.html

$$$$

csChFnd80/04182514562D

 26 28  0  0  0  0  0  0  0  0999 V2000
    7.2113    6.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9962    5.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2113    7.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4277    5.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9962    4.1448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7824    6.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9989    8.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4255    8.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6423    6.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7790    3.4421    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7824    7.6308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5695    5.5338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6452    7.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5969    4.1246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7790    2.1081    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724    8.3294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4211    3.4457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.0066    1.3994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3751    7.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4211    2.0547    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1866    4.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6164    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
 10  5  1  1  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  2  0  0  0  0
  8 13  2  0  0  0  0
  9 13  1  0  0  0  0
  9 26  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  6  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  1  0  0  0
 18 23  1  1  0  0  0
 18 21  1  0  0  0  0
 21 24  1  6  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,658)
2663

>  <Formula> (2,658)
C16H18O10

>  <MolWeight> (2,658)
370.30812

>  <Cat> (2,658)
S9296

>  <Name> (2,658)
Fraxin

>  <Synonyms> (2,658)
Fraxetin-8-O-glucoside

>  <Target> (2,658)
Immunology & Inflammation related

>  <Form> (2,658)
Free Base

>  <CAS> (2,658)
524-30-1

>  <URL> (2,658)
https://www.selleckchem.com/products/fraxin.html

$$$$

csChFnd80/04182514562D

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 17  4  1  1  0  0  0
  9  5  1  6  0  0  0
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  6 15  1  0  0  0  0
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  7 14  1  0  0  0  0
  7 19  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 14 15  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,659)
2664

>  <Formula> (2,659)
C11H16N4O4

>  <MolWeight> (2,659)
268.26914

>  <Cat> (2,659)
S9521

>  <Name> (2,659)
Pentostatin

>  <Synonyms> (2,659)
CI-825,Deoxycoformycin

>  <Target> (2,659)
Adenosine Deaminase,DNA/RNA Synthesis

>  <Form> (2,659)
Free Base

>  <CAS> (2,659)
53910-25-1

>  <URL> (2,659)
https://www.selleckchem.com/products/pentostatin.html

$$$$

csChFnd80/04182514562D

 31 36  0  0  0  0  0  0  0  0999 V2000
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    4.8870    2.1001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0780    2.2305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0147    3.2708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9492    2.8001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5244    4.2001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9050    5.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2790    1.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6714    1.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7990    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3148    4.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081    2.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5866    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3742    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3120    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3741    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0996    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5244    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7368    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3120    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  2  0  0  0  0
  2  9  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 15  1  0  0  0  0
  3 20  2  0  0  0  0
  4 18  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  2  0  0  0  0
  6 17  2  0  0  0  0
  7 24  1  0  0  0  0
  7 30  1  0  0  0  0
  8 29  2  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 21 25  2  0  0  0  0
 21 27  1  0  0  0  0
 22 24  1  0  0  0  0
 23 26  2  0  0  0  0
 24 28  2  0  0  0  0
 25 29  1  0  0  0  0
 26 28  1  0  0  0  0
 27 31  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (2,660)
2665

>  <Formula> (2,660)
C23H21N7O

>  <MolWeight> (2,660)
411.45914

>  <Cat> (2,660)
S0067

>  <Name> (2,660)
GS-444217

>  <Synonyms> (2,660)
ASK1-IN-1

>  <Target> (2,660)
ASK

>  <Form> (2,660)
Free Base

>  <CAS> (2,660)
1262041-49-5

>  <URL> (2,660)
https://www.selleckchem.com/products/gs-444217.html

$$$$

csChFnd80/04182514562D

 19 17  0  0  0  0  0  0  0  0999 V2000
    0.4601    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4601    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   11.3720    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1596    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 15  1  0  0  0  0
  2 17  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8 10  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (2,661)
2666

>  <Formula> (2,661)
C13H22Br2Cl2N2

>  <MolWeight> (2,661)
437.04118

>  <Cat> (2,661)
S0106

>  <Name> (2,661)
BD-1047 dihydrobromide

>  <Synonyms> (2,661)
BD-1047 HBr

>  <Target> (2,661)
Sigma Receptor

>  <Form> (2,661)
Dihydrobromide

>  <CAS> (2,661)
138356-21-5

>  <URL> (2,661)
https://www.selleckchem.com/products/bd-1047-dihydrobromide.html

$$$$

csChFnd80/04182514562D

 33 35  0  0  0  0  0  0  0  0999 V2000
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    8.4871    8.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   14.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   14.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    8.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
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  1 33  1  0  0  0  0
  2 13  1  0  0  0  0
  2 19  1  0  0  0  0
  3 18  1  0  0  0  0
  3 20  1  0  0  0  0
  4 18  2  0  0  0  0
  5 21  1  0  0  0  0
  5 30  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  2  0  0  0  0
  9 25  1  0  0  0  0
 10 22  1  0  0  0  0
 10 26  1  0  0  0  0
 11 22  1  0  0  0  0
 11 25  2  0  0  0  0
 12 27  1  0  0  0  0
 12 29  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 19 21  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  2  0  0  0  0
 26 27  2  0  0  0  0
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 27 32  1  0  0  0  0
 28 31  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
>  <Mol_ID> (2,662)
2667

>  <Formula> (2,662)
C21H29N5O6S

>  <MolWeight> (2,662)
479.54986

>  <Cat> (2,662)
S0110

>  <Name> (2,662)
APD597

>  <Synonyms> (2,662)
JNJ-38431055

>  <Target> (2,662)
GPR,P450 (e.g. CYP17)

>  <Form> (2,662)
Free Base

>  <CAS> (2,662)
897732-93-3

>  <URL> (2,662)
https://www.selleckchem.com/products/apd597.html

$$$$

csChFnd80/04182514562D

 23 25  0  0  0  0  0  0  0  0999 V2000
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  6  9  1  0  0  0  0
  6 13  2  0  0  0  0
  7 10  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  1  0  0  0  0
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 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,663)
2668

>  <Formula> (2,663)
C18H12ClNO3

>  <MolWeight> (2,663)
325.74578

>  <Cat> (2,663)
S0141

>  <Name> (2,663)
NQ301

>  <Synonyms> (2,663)
N/A

>  <Target> (2,663)
CD markers,Prostaglandin Receptor

>  <Form> (2,663)
Free Base

>  <CAS> (2,663)
130089-98-4

>  <URL> (2,663)
https://www.selleckchem.com/products/nq301.html

$$$$

csChFnd80/04182514562D

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    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  1  0  0  0  0
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  6  8  1  0  0  0  0
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 15 16  1  0  0  0  0
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M  END
>  <Mol_ID> (2,664)
2669

>  <Formula> (2,664)
C14H15N3O

>  <MolWeight> (2,664)
241.2884

>  <Cat> (2,664)
S0165

>  <Name> (2,664)
Ampalex (CX-516)

>  <Synonyms> (2,664)
Ampakine CX 516, BDP-12, SPD 420

>  <Target> (2,664)
GluR

>  <Form> (2,664)
Free Base

>  <CAS> (2,664)
154235-83-3

>  <URL> (2,664)
https://www.selleckchem.com/products/cx-516.html

$$$$

csChFnd80/04182514562D

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    6.1095    6.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
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  3 11  1  0  0  0  0
  4  9  2  0  0  0  0
  4 14  1  0  0  0  0
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  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
 14 15  2  0  0  0  0
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M  END
>  <Mol_ID> (2,665)
2670

>  <Formula> (2,665)
C12H14N4O

>  <MolWeight> (2,665)
230.26576

>  <Cat> (2,665)
S0196

>  <Name> (2,665)
Tirasemtiv (CK-2017357)

>  <Synonyms> (2,665)
CK-357

>  <Target> (2,665)
Others

>  <Form> (2,665)
Free Base

>  <CAS> (2,665)
1005491-05-3

>  <URL> (2,665)
https://www.selleckchem.com/products/tirasemtiv-ck-2017357.html

$$$$

csChFnd80/04182514562D

 30 33  0  0  0  0  0  0  0  0999 V2000
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   10.9017    5.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5229    2.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7833    4.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4 22  2  0  0  0  0
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  6 30  1  0  0  0  0
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  8 22  1  0  0  0  0
  9 10  2  0  0  0  0
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 21 26  2  0  0  0  0
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 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (2,666)
2671

>  <Formula> (2,666)
C22H16N2O5S

>  <MolWeight> (2,666)
420.43784

>  <Cat> (2,666)
S0283

>  <Name> (2,666)
COH-29

>  <Synonyms> (2,666)
RNR Inhibitor COH29

>  <Target> (2,666)
RNR

>  <Form> (2,666)
Free Base

>  <CAS> (2,666)
1190932-38-7

>  <URL> (2,666)
https://www.selleckchem.com/products/coh-29.html

$$$$

csChFnd80/04182514562D

 18 19  0  0  0  0  0  0  0  0999 V2000
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    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  6  4  1  6  0  0  0
  4 11  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,667)
2672

>  <Formula> (2,667)
C13H14N2O3

>  <MolWeight> (2,667)
246.26186

>  <Cat> (2,667)
S0323

>  <Name> (2,667)
Antineoplaston A10

>  <Synonyms> (2,667)
N/A

>  <Target> (2,667)
Ras

>  <Form> (2,667)
Free Base

>  <CAS> (2,667)
91531-30-5

>  <URL> (2,667)
https://www.selleckchem.com/products/antineoplaston-a10.html

$$$$

csChFnd80/04182514562D

 22 25  0  0  0  0  0  0  0  0999 V2000
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    0.0000    1.2052    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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    1.3959    1.2052    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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    3.5425    2.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 16  1  0  0  0  0
 11 15  1  0  0  0  0
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M  END
>  <Mol_ID> (2,668)
2673

>  <Formula> (2,668)
C16H11N3O3

>  <MolWeight> (2,668)
293.27684

>  <Cat> (2,668)
S0354

>  <Name> (2,668)
Alsterpaullone

>  <Synonyms> (2,668)
Alp, 9-Nitropaullone, NSC 705701

>  <Target> (2,668)
Apoptosis related,Caspase,CDK,GSK-3

>  <Form> (2,668)
Free Base

>  <CAS> (2,668)
237430-03-4

>  <URL> (2,668)
https://www.selleckchem.com/products/alsterpaullone.html

$$$$

csChFnd80/04182514562D

 80 84  0  0  0  0  0  0  0  0999 V2000
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    8.4871    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248   13.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
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2674

>  <Formula> (2,669)
C60H90N6O14

>  <MolWeight> (2,669)
1119.3884

>  <Cat> (2,669)
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>  <Name> (2,669)
Emodepside

>  <Synonyms> (2,669)
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>  <Target> (2,669)
Parasite,Potassium Channel

>  <Form> (2,669)
Free Base

>  <CAS> (2,669)
155030-63-0

>  <URL> (2,669)
https://www.selleckchem.com/products/qht06.html

$$$$

csChFnd80/04182514562D

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>  <Mol_ID> (2,670)
2675

>  <Formula> (2,670)
C33H35F4N3O2

>  <MolWeight> (2,670)
581.6435128

>  <Cat> (2,670)
S0474

>  <Name> (2,670)
Avacopan (CCX168)

>  <Synonyms> (2,670)
CCX168

>  <Target> (2,670)
CD markers

>  <Form> (2,670)
Free Base

>  <CAS> (2,670)
1346623-17-3

>  <URL> (2,670)
https://www.selleckchem.com/products/avacopan-ccx168-.html

$$$$

csChFnd80/04182514562D

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23555-00-2

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https://www.selleckchem.com/products/hoechst-34580.html

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Prostaglandin Receptor

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1093108-50-9

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https://www.selleckchem.com/products/ap-761-bi671800.html

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1331782-27-4

>  <URL> (2,673)
https://www.selleckchem.com/products/pf-04995274.html

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C18H18ClIN6O4

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544.73079

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S0498

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Namodenoson (CF-102)

>  <Synonyms> (2,675)
2-Cl-IB-MECA

>  <Target> (2,675)
Adenosine Receptor

>  <Form> (2,675)
Free Base

>  <CAS> (2,675)
163042-96-4

>  <URL> (2,675)
https://www.selleckchem.com/products/namodenoson-cf-102.html

$$$$

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>  <Mol_ID> (2,676)
2681

>  <Formula> (2,676)
C22H18F6N2O3

>  <MolWeight> (2,676)
472.3803392

>  <Cat> (2,676)
S0772

>  <Name> (2,676)
L-732138

>  <Synonyms> (2,676)
L-732,138

>  <Target> (2,676)
Neurokinin Receptor

>  <Form> (2,676)
Free Base

>  <CAS> (2,676)
148451-96-1

>  <URL> (2,676)
https://www.selleckchem.com/products/l-732138.html

$$$$

csChFnd80/04182514562D

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2682

>  <Formula> (2,677)
C16H11Cl2N3O2S

>  <MolWeight> (2,677)
380.24844

>  <Cat> (2,677)
S0795

>  <Name> (2,677)
O-304

>  <Synonyms> (2,677)
O-304X

>  <Target> (2,677)
AMPK

>  <Form> (2,677)
Free Base

>  <CAS> (2,677)
1261289-04-6

>  <URL> (2,677)
https://www.selleckchem.com/products/o-304.html

$$$$

csChFnd80/04182514562D

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>  <Mol_ID> (2,678)
2683

>  <Formula> (2,678)
C27H29N3O6

>  <MolWeight> (2,678)
491.53566

>  <Cat> (2,678)
S0870

>  <Name> (2,678)
Barnidipine

>  <Synonyms> (2,678)
Libradin, Mepirodipine, Vasexten, YM-09730-5, Cyress, Hypoca, Oldeca

>  <Target> (2,678)
Calcium Channel

>  <Form> (2,678)
Free Base

>  <CAS> (2,678)
104713-75-9

>  <URL> (2,678)
https://www.selleckchem.com/products/barnidipine.html

$$$$

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M  END
>  <Mol_ID> (2,679)
2684

>  <Formula> (2,679)
C22H31N9O

>  <MolWeight> (2,679)
437.54124

>  <Cat> (2,679)
S1272

>  <Name> (2,679)
XL228

>  <Synonyms> (2,679)
N/A

>  <Target> (2,679)
Aurora Kinase,Bcr-Abl,IGF-1R,Src

>  <Form> (2,679)
Free Base

>  <CAS> (2,679)
898280-07-4

>  <URL> (2,679)
https://www.selleckchem.com/products/xl228.html

$$$$

csChFnd80/04182514562D

 29 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,680)
2685

>  <Formula> (2,680)
C22H33N3O4

>  <MolWeight> (2,680)
403.51512

>  <Cat> (2,680)
S1313

>  <Name> (2,680)
GSK3117391

>  <Synonyms> (2,680)
GSK3117391A, HDAC-IN-3

>  <Target> (2,680)
HDAC

>  <Form> (2,680)
Free Base

>  <CAS> (2,680)
1018673-42-1

>  <URL> (2,680)
https://www.selleckchem.com/products/gsk3117391.html

$$$$

csChFnd80/04182514562D

 29 32  0  0  0  0  0  0  0  0999 V2000
    9.3755    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,681)
2686

>  <Formula> (2,681)
C21H16F3N3O2

>  <MolWeight> (2,681)
399.3658496

>  <Cat> (2,681)
S2962

>  <Name> (2,681)
NP-G2-044

>  <Synonyms> (2,681)
N/A

>  <Target> (2,681)
Fascin

>  <Form> (2,681)
Free Base

>  <CAS> (2,681)
1807454-59-6

>  <URL> (2,681)
https://www.selleckchem.com/products/np-g2-044.html

$$$$

csChFnd80/04182514562D

 33 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,682)
2687

>  <Formula> (2,682)
C24H39NaO4

>  <MolWeight> (2,682)
414.55383

>  <Cat> (2,682)
S3069

>  <Name> (2,682)
Deoxycholic acid sodium salt

>  <Synonyms> (2,682)
Sodium Deoxycholate, Sodium Desoxycholate, Cholanoic Acid, ATX-101, Kythera, Belkyra, DCA

>  <Target> (2,682)
GPCR19

>  <Form> (2,682)
Sodium salt

>  <CAS> (2,682)
302-95-4

>  <URL> (2,682)
https://www.selleckchem.com/products/deoxycholic-acid-sodium-salt.html

$$$$

csChFnd80/04182514562D

 12 11  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,683)
2688

>  <Formula> (2,683)
C8H15NO3

>  <MolWeight> (2,683)
173.2096

>  <Cat> (2,683)
S3109

>  <Name> (2,683)
N-Acetyl-L-leucine

>  <Synonyms> (2,683)
N/A

>  <Target> (2,683)
Others

>  <Form> (2,683)
Free Base

>  <CAS> (2,683)
1188-21-2

>  <URL> (2,683)
https://www.selleckchem.com/products/n-acetyl-l-leucine.html

$$$$

csChFnd80/04182514562D

 13 12  0  0  0  0  0  0  0  0999 V2000
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    1.4000    1.6448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6000    1.6448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.2821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.0697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.0697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    4.0697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    5.2821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4 13  2  0  0  0  0
  5  9  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,684)
2689

>  <Formula> (2,684)
C8H10ClNO3

>  <MolWeight> (2,684)
203.6229

>  <Cat> (2,684)
S3111

>  <Name> (2,684)
Pyridoxal hydrochloride

>  <Synonyms> (2,684)
HQ

>  <Target> (2,684)
Others

>  <Form> (2,684)
Free Base

>  <CAS> (2,684)
65-22-5

>  <URL> (2,684)
https://www.selleckchem.com/products/pyridoxal-hydrochloride.html

$$$$

csChFnd80/04182514562D

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1286    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1286    8.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3410    9.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3410   10.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5534    8.4073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,685)
2690

>  <Formula> (2,685)
C16H30O2

>  <MolWeight> (2,685)
254.4082

>  <Cat> (2,685)
S3341

>  <Name> (2,685)
Palmitoleic acid

>  <Synonyms> (2,685)
POA, Palmitoleate

>  <Target> (2,685)
AMPK

>  <Form> (2,685)
Free Base

>  <CAS> (2,685)
373-49-9

>  <URL> (2,685)
https://www.selleckchem.com/products/palmitoleic-acid.html

$$$$

csChFnd80/04182514562D

 48 51  0  0  0  0  0  0  0  0999 V2000
   11.6342    4.5363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6342    5.9363    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8453    6.6355    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.0544    5.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0544    4.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8468    3.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2360    4.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2360    5.9327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2443    3.5445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8468    2.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0645    1.7363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6396    1.7424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2717    3.8397    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.4893    4.5426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6339    5.9379    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.0033    6.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7033    5.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7665    3.9761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0956    4.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9185    6.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3108    5.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8803    4.5775    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   22.0574    3.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6650    3.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2726    4.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2443    6.9244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5263    5.2020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8987    7.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2610    8.8966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5464    7.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0447    5.8749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6466    5.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2842    7.3005    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4584    8.0630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7655    4.8602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3828    5.0792    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.6018    6.4619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1638    3.6964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6133    9.2589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9757   10.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3280   10.9736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2667    7.2876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6047    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   19.3923    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1799    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3923    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  2  1  0  0  0  0
  7  9  2  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 14  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 22 25  1  0  0  0  0
  8 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 31  2  0  0  0  0
 29 31  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 37 40  1  0  0  0  0
 30 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
  2 44  1  6  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
M  END
>  <Mol_ID> (2,686)
2691

>  <Formula> (2,686)
C24H25N8O10PS4

>  <MolWeight> (2,686)
744.736661

>  <Cat> (2,686)
S4417

>  <Name> (2,686)
Ceftaroline Fosamil

>  <Synonyms> (2,686)
CX-0903, DSP-5990, PPI-0903, TAK-599, Teflaro, Zinforo

>  <Target> (2,686)
Anti-infection

>  <Form> (2,686)
Free Base

>  <CAS> (2,686)
400827-46-5

>  <URL> (2,686)
https://www.selleckchem.com/products/ceftaroline-fosamil.html

$$$$

csChFnd80/04182514562D

 30 33  0  0  0  0  0  0  0  0999 V2000
    3.6340    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4215    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2069    4.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2045    2.1152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4082    2.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6340    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8486    4.1964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6294    2.1051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0555    4.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0555    6.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2762    6.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5005    6.2815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5005    4.8714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2786    4.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7035    6.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2336    5.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6243    5.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9267    7.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7149    7.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8551    8.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0454    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4702    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  1  0  0  0  0
  7 10  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 23 24  3  0  0  0  0
 18 23  1  0  0  0  0
 15 18  1  0  0  0  0
  9 12  1  0  0  0  0
 11 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,687)
2692

>  <Formula> (2,687)
C24H23N5O

>  <MolWeight> (2,687)
397.47232

>  <Cat> (2,687)
S5248

>  <Name> (2,687)
Apatinib

>  <Synonyms> (2,687)
Rivoceranib, YN968D1

>  <Target> (2,687)
Apoptosis related,Autophagy,c-Kit,c-RET,Src,VEGFR

>  <Form> (2,687)
Free Base

>  <CAS> (2,687)
811803-05-1

>  <URL> (2,687)
https://www.selleckchem.com/products/apatinib.html

$$$$

csChFnd80/04182514562D

 29 30  0  0  0  0  0  0  0  0999 V2000
    1.6602    1.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6621    3.6322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3621    2.4198    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7582    2.4198    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4631    1.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4533    3.6237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3641    4.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2863    6.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2503   10.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0807   11.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4151   10.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5117    6.5358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,688)
2693

>  <Formula> (2,688)
C18H31N5O6

>  <MolWeight> (2,688)
413.46864

>  <Cat> (2,688)
S6907

>  <Name> (2,688)
Rapastinel (GLYX-13)

>  <Synonyms> (2,688)
BV-102, TPPT-amide

>  <Target> (2,688)
NMDAR

>  <Form> (2,688)
Free Base

>  <CAS> (2,688)
117928-94-6

>  <URL> (2,688)
https://www.selleckchem.com/products/rapastinel.html

$$$$

csChFnd80/04182514562D

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>  <Mol_ID> (2,689)
2694

>  <Formula> (2,689)
C21H19F2NO3

>  <MolWeight> (2,689)
371.3772664

>  <Cat> (2,689)
S6920

>  <Name> (2,689)
SEA0400

>  <Synonyms> (2,689)
N/A

>  <Target> (2,689)
Calcium Channel,ERK,NCX,p38 MAPK,ROS,Sodium Channel

>  <Form> (2,689)
Free Base

>  <CAS> (2,689)
223104-29-8

>  <URL> (2,689)
https://www.selleckchem.com/products/sea0400.html

$$$$

csChFnd80/04182514562D

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>  <Mol_ID> (2,690)
2695

>  <Formula> (2,690)
C22H27ClN4O5

>  <MolWeight> (2,690)
462.92658

>  <Cat> (2,690)
S6921

>  <Name> (2,690)
Dorzagliatin

>  <Synonyms> (2,690)
HMS-5552, RO-5305552, Sinogliatin

>  <Target> (2,690)
Carbohydrate Metabolism

>  <Form> (2,690)
Free Base

>  <CAS> (2,690)
1191995-00-2

>  <URL> (2,690)
https://www.selleckchem.com/products/dorzagliatin.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (2,691)
2696

>  <Formula> (2,691)
C54H69N11O10S2

>  <MolWeight> (2,691)
1096.32336

>  <Cat> (2,691)
S6948

>  <Name> (2,691)
Lanreotide

>  <Synonyms> (2,691)
Laromustine, Angiopeptin, BIM 23014, BIM 23014C, BM 23014, Dermopeptin, Ipstyl, ITM-014, ITM-014T, Somatulina, Somatuline, Lanreotidum

>  <Target> (2,691)
GHSR

>  <Form> (2,691)
Free Base

>  <CAS> (2,691)
108736-35-2

>  <URL> (2,691)
https://www.selleckchem.com/products/lanreotide.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (2,692)
2697

>  <Formula> (2,692)
C6H14O8S2

>  <MolWeight> (2,692)
278.30056

>  <Cat> (2,692)
S6958

>  <Name> (2,692)
Treosulfan

>  <Synonyms> (2,692)
NSC 39069, Treosulphan

>  <Target> (2,692)
DNA alkylator

>  <Form> (2,692)
Free Base

>  <CAS> (2,692)
299-75-2

>  <URL> (2,692)
https://www.selleckchem.com/products/treosulfan.html

$$$$

csChFnd80/04182514562D

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 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (2,693)
2698

>  <Formula> (2,693)
C23H39NO4

>  <MolWeight> (2,693)
393.56006

>  <Cat> (2,693)
S6959

>  <Name> (2,693)
Perhexiline maleate

>  <Synonyms> (2,693)
N/A

>  <Target> (2,693)
CPT

>  <Form> (2,693)
Maleate

>  <CAS> (2,693)
6724-53-4

>  <URL> (2,693)
https://www.selleckchem.com/products/perhexiline-maleate.html

$$$$

csChFnd80/04182514562D

 28 33  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14  8  1  0  0  0  0
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M  END
>  <Mol_ID> (2,694)
2699

>  <Formula> (2,694)
C22H14FN5

>  <MolWeight> (2,694)
367.3784632

>  <Cat> (2,694)
S6963

>  <Name> (2,694)
APTO-253

>  <Synonyms> (2,694)
LOR-253, LT-253

>  <Target> (2,694)
Apoptosis related,KLF,Myc,p21

>  <Form> (2,694)
Free Base

>  <CAS> (2,694)
916151-99-0

>  <URL> (2,694)
https://www.selleckchem.com/products/apto-253.html

$$$$

csChFnd80/04182514562D

 29 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,695)
2700

>  <Formula> (2,695)
C23H25FN2O3

>  <MolWeight> (2,695)
396.4546032

>  <Cat> (2,695)
S8919

>  <Name> (2,695)
LY-3381916

>  <Synonyms> (2,695)
IDO1-IN-5

>  <Target> (2,695)
IDO/TDO

>  <Form> (2,695)
Free Base

>  <CAS> (2,695)
2166616-75-5

>  <URL> (2,695)
https://www.selleckchem.com/products/ly-3381916.html

$$$$

csChFnd80/04182514562D

 24 27  0  0  0  0  0  0  0  0999 V2000
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1402837-78-8

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https://www.selleckchem.com/products/navoximod.html

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>  <Formula> (2,697)
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PARP

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Free Base

>  <CAS> (2,697)
2381037-82-5

>  <URL> (2,697)
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>  <MolWeight> (2,698)
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N/A

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HIF

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Free Base

>  <CAS> (2,698)
1262132-81-9

>  <URL> (2,698)
https://www.selleckchem.com/products/enarodustat.html

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495399-09-2

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 13 14  1  0  0  0  0
  6 14  2  0  0  0  0
  7 11  2  0  0  0  0
 15 16  2  0  0  0  0
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 11 15  1  0  0  0  0
  2 19  2  0  0  0  0
  3 20  2  0  0  0  0
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M  END
>  <Mol_ID> (2,700)
2705

>  <Formula> (2,700)
C12H8N4O6S

>  <MolWeight> (2,700)
336.28012

>  <Cat> (2,700)
S9686

>  <Name> (2,700)
NBQX (FG9202)

>  <Synonyms> (2,700)
NNC 079202

>  <Target> (2,700)
GluR

>  <Form> (2,700)
Free Base

>  <CAS> (2,700)
118876-58-7

>  <URL> (2,700)
https://www.selleckchem.com/products/nbqx.html

$$$$

csChFnd80/04182514562D

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  6  7  1  0  0  0  0
  4  8  2  0  0  0  0
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 14 19  1  0  0  0  0
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 19 21  1  0  0  0  0
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 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
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 29 30  2  0  0  0  0
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 31 32  2  0  0  0  0
 32 23  1  0  0  0  0
 18 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
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 36 37  2  0  0  0  0
 37 18  1  0  0  0  0
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 39 41  1  0  0  0  0
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M  END
>  <Mol_ID> (2,701)
2706

>  <Formula> (2,701)
C29H36F3N3O8S

>  <MolWeight> (2,701)
643.6716496

>  <Cat> (2,701)
S9698

>  <Name> (2,701)
Ezatiostat

>  <Synonyms> (2,701)
TER199, TLK199, Telintra

>  <Target> (2,701)
Apoptosis related,ERK,JNK,Transferase

>  <Form> (2,701)
Free Base

>  <CAS> (2,701)
168682-53-9

>  <URL> (2,701)
https://www.selleckchem.com/products/ezatiostat.html

$$$$

csChFnd80/04182514562D

 24 26  0  0  0  0  0  0  0  0999 V2000
    3.7324    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7324    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0071    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9449    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 10  1  0  0  0  0
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 10 11  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
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 18 21  1  0  0  0  0
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 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,702)
2707

>  <Formula> (2,702)
C16H16N2O6

>  <MolWeight> (2,702)
332.30804

>  <Cat> (2,702)
S9699

>  <Name> (2,702)
Desidustat

>  <Synonyms> (2,702)
ZYAN1, ZYAN1-1001

>  <Target> (2,702)
HIF

>  <Form> (2,702)
Free Base

>  <CAS> (2,702)
1616690-16-4

>  <URL> (2,702)
https://www.selleckchem.com/products/desidustat.html

$$$$

csChFnd80/04182514562D

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.6472    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
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 10 11  1  0  0  0  0
  5  9  1  0  0  0  0
 17 18  1  0  0  0  0
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  2 17  1  0  0  0  0
M  END
>  <Mol_ID> (2,703)
2708

>  <Formula> (2,703)
C17H18O2

>  <MolWeight> (2,703)
254.32362

>  <Cat> (2,703)
S9700

>  <Name> (2,703)
Tapinarof

>  <Synonyms> (2,703)
GSK2894512, Benvitimod, WBI 1001, DHPS, DMVT 505

>  <Target> (2,703)
AhR,Apoptosis related

>  <Form> (2,703)
Free Base

>  <CAS> (2,703)
79338-84-4

>  <URL> (2,703)
https://www.selleckchem.com/products/tapinarof.html

$$$$

csChFnd80/04182514562D

 25 28  0  0  0  0  0  0  0  0999 V2000
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    9.6245    1.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4023    0.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1862    1.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0133    1.5625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 16  9  1  0  0  0  0
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 17 18  1  0  0  0  0
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M  END
>  <Mol_ID> (2,704)
2709

>  <Formula> (2,704)
C17H18Cl2N6

>  <MolWeight> (2,704)
377.27102

>  <Cat> (2,704)
S9703

>  <Name> (2,704)
IACS-13909

>  <Synonyms> (2,704)
BBP-398

>  <Target> (2,704)
phosphatase

>  <Form> (2,704)
Free Base

>  <CAS> (2,704)
2160546-07-4

>  <URL> (2,704)
https://www.selleckchem.com/products/iacs-13909.html

$$$$

csChFnd80/04182514562D

 34 34  0  0  0  0  0  0  0  0999 V2000
    3.6350    4.2508    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4645    4.9265    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6350    2.8279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8481    4.9511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    4.2049    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4645    6.3258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4061    2.1184    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8463    2.1285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602    4.2513    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2146    2.8134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2522    7.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4061    0.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2728    4.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602    2.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0399    6.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2522    8.4258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6260    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4851    4.2515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2728    6.3515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6976    4.9515    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9100    4.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6976    6.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1225    4.9515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9100    2.8515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3349    4.2515    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5473    4.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3349    2.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5473    6.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5473    2.1515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1225    2.1515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7598    7.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9722    6.3515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7598    8.4515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  1  0  0  0
  7 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  1  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  2  0  0  0  0
 21 19  1  1  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 26 24  1  6  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
M  END
>  <Mol_ID> (2,705)
2710

>  <Formula> (2,705)
C19H32N4O11

>  <MolWeight> (2,705)
492.47758

>  <Cat> (2,705)
S9709

>  <Name> (2,705)
Muramyl dipeptide

>  <Synonyms> (2,705)
MDP

>  <Target> (2,705)
RUNX

>  <Form> (2,705)
Free Base

>  <CAS> (2,705)
53678-77-6

>  <URL> (2,705)
https://www.selleckchem.com/products/muramyl-dipeptide.html

$$$$

csChFnd80/04182514562D

 34 38  0  0  0  0  0  0  0  0999 V2000
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4558    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2786    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4558    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6786    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3786    2.6125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.0786    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.3786    0.1875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
  1 11  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 16 19  1  0  0  0  0
 20 21  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 24 27  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 28 24  1  0  0  0  0
 30 22  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 29 31  1  0  0  0  0
 20 25  1  0  0  0  0
 15 20  1  0  0  0  0
 12 13  1  0  0  0  0
  4 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,706)
2711

>  <Formula> (2,706)
C22H16F4N6O2

>  <MolWeight> (2,706)
472.3950528

>  <Cat> (2,706)
S9712

>  <Name> (2,706)
Fluzoparib (SHR-3162)

>  <Synonyms> (2,706)
HS10160

>  <Target> (2,706)
PARP

>  <Form> (2,706)
Free Base

>  <CAS> (2,706)
1358715-18-0

>  <URL> (2,706)
https://www.selleckchem.com/products/fluzoparib.html

$$$$

csChFnd80/04182514562D

 33 37  0  0  0  0  0  0  0  0999 V2000
   16.9216    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7092    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5016    0.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2796    1.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2796    2.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4963    3.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7159    2.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1340    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6477    4.9147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8709    5.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0761    4.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0761    3.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8785    2.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6476    3.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4411    5.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2258    4.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2258    3.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0115    2.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8067    3.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8067    4.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0194    5.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4411    7.0079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4425    7.0209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0790    7.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    5.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4401    2.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5872    2.7949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2224    1.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8770    1.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2630    3.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  3  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 15 22  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 27  2  0  0  0  0
 25 28  1  0  0  0  0
 20 27  1  0  0  0  0
 17 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 30 33  1  0  0  0  0
 19 30  1  0  0  0  0
  9 15  1  0  0  0  0
  5 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,707)
2712

>  <Formula> (2,707)
C27H29N5O

>  <MolWeight> (2,707)
439.55206

>  <Cat> (2,707)
S9714

>  <Name> (2,707)
TVB-2640

>  <Synonyms> (2,707)
ASC-40, FASN-IN-2, Denifanstat

>  <Target> (2,707)
Fatty Acid Synthase

>  <Form> (2,707)
Free Base

>  <CAS> (2,707)
1399177-37-7

>  <URL> (2,707)
https://www.selleckchem.com/products/tvb-2640.html

$$$$

csChFnd80/04182514562D

 25 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    1.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.9278    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2124    5.5903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1889    5.2023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    4.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    6.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    6.7180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    6.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3852    6.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5977    6.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3852    8.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    8.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    8.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2059    8.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5059   10.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
  3 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,708)
2713

>  <Formula> (2,708)
C19H15Cl2NO3

>  <MolWeight> (2,708)
376.2333

>  <Cat> (2,708)
S9718

>  <Name> (2,708)
TK216

>  <Synonyms> (2,708)
ONCT 216, SPH-8216

>  <Target> (2,708)
DNA/RNA Synthesis

>  <Form> (2,708)
Free Base

>  <CAS> (2,708)
1903783-48-1

>  <URL> (2,708)
https://www.selleckchem.com/products/tk216.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (2,709)
2714

>  <Formula> (2,709)
C15H18N2O

>  <MolWeight> (2,709)
242.31622

>  <Cat> (2,709)
S9719

>  <Name> (2,709)
CB-103

>  <Synonyms> (2,709)
N/A

>  <Target> (2,709)
Notch

>  <Form> (2,709)
Free Base

>  <CAS> (2,709)
218457-67-1

>  <URL> (2,709)
https://www.selleckchem.com/products/cb-103.html

$$$$

csChFnd80/04182514562D

 20 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,710)
2715

>  <Formula> (2,710)
C16H22ClNO2

>  <MolWeight> (2,710)
295.80438

>  <Cat> (2,710)
S5981

>  <Name> (2,710)
S(-)-Propranolol hydrochloride

>  <Synonyms> (2,710)
Hemangeol, Inderal

>  <Target> (2,710)
Adrenergic Receptor

>  <Form> (2,710)
Hydrochloride

>  <CAS> (2,710)
4199-10-4

>  <URL> (2,710)
http://www.selleckchem.com/products/s-propranolol-hydrochloride.html

$$$$

csChFnd80/04182514562D

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>  <Mol_ID> (2,711)
2716

>  <Formula> (2,711)
C31H30Cl2FNO3

>  <MolWeight> (2,711)
554.4792032

>  <Cat> (2,711)
S9609

>  <Name> (2,711)
Amcenestrant (SAR439859)

>  <Synonyms> (2,711)
N/A

>  <Target> (2,711)
Estrogen/progestogen Receptor

>  <Form> (2,711)
Free Base

>  <CAS> (2,711)
2114339-57-8

>  <URL> (2,711)
http://www.selleckchem.com/products/sar439859.html

$$$$

csChFnd80/04182514562D

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>  <Mol_ID> (2,712)
2717

>  <Formula> (2,712)
C25H34O8

>  <MolWeight> (2,712)
462.53266

>  <Cat> (2,712)
S5972

>  <Name> (2,712)
Hydrocortisone hemisuccinate

>  <Synonyms> (2,712)
A-hydrocort, Hydrocortisone 21-hemisuccinate

>  <Target> (2,712)
Interleukins

>  <Form> (2,712)
Hemisuccinate

>  <CAS> (2,712)
2203-97-6

>  <URL> (2,712)
http://www.selleckchem.com/products/hydrocortisone-hemisuccinate.html

$$$$

csChFnd80/04182514562D

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   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 12  2  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  1  0  0  0
  4 13  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7 10  2  0  0  0  0
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  8 11  2  0  0  0  0
 10 11  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 15 17  1  0  0  0  0
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M  END
>  <Mol_ID> (2,713)
2718

>  <Formula> (2,713)
C16H14O3

>  <MolWeight> (2,713)
254.28056

>  <Cat> (2,713)
S5192

>  <Name> (2,713)
S-(+)-Ketoprofen

>  <Synonyms> (2,713)
Actron, (S)-Ketoprofen, Dexketoprofen

>  <Target> (2,713)
COX

>  <Form> (2,713)
Free Base

>  <CAS> (2,713)
22161-81-5

>  <URL> (2,713)
http://www.selleckchem.com/products/s-ketoprofen.html

$$$$

csChFnd80/04182514562D

 39 44  0  0  0  0  0  0  0  0999 V2000
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    4.6364    7.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1803    4.9211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0032    6.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6114    8.5132    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9809    8.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
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 10  9  1  1  0  0  0
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  2 18  1  0  0  0  0
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 22 23  1  0  0  0  0
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 25  8  1  6  0  0  0
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 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 25  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 31  1  0  0  0  0
 27 37  2  0  0  0  0
 33 38  1  0  0  0  0
 34 39  1  0  0  0  0
M  END
>  <Mol_ID> (2,714)
2719

>  <Formula> (2,714)
C30H32F2N4O3

>  <MolWeight> (2,714)
534.5968864

>  <Cat> (2,714)
S9667

>  <Name> (2,714)
Inobrodib (CCS-1477)

>  <Synonyms> (2,714)
CBP-IN-1, CBP/p300-IN-4

>  <Target> (2,714)
Androgen Receptor,Epigenetic Reader Domain,Myc

>  <Form> (2,714)
Free Base

>  <CAS> (2,714)
2222941-37-7

>  <URL> (2,714)
http://www.selleckchem.com/products/ccs-1477-cbp-in-1-.html

$$$$

csChFnd80/04182514562D

 35 37  0  0  0  0  0  0  0  0999 V2000
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    1.4000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497   10.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3916   11.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
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 26 29  2  0  0  0  0
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 33 35  1  0  0  0  0
M  END
>  <Mol_ID> (2,715)
2720

>  <Formula> (2,715)
C23H33ClN6O4S

>  <MolWeight> (2,715)
525.06392

>  <Cat> (2,715)
S5957

>  <Name> (2,715)
Vardenafil hydrochloride

>  <Synonyms> (2,715)
BAY38-9456, Levitra, Staxyn

>  <Target> (2,715)
PDE

>  <Form> (2,715)
Hydrochloride

>  <CAS> (2,715)
224785-91-5

>  <URL> (2,715)
http://www.selleckchem.com/products/vardenafil-hydrochloride.html

$$$$

csChFnd80/04182514562D

 26 28  0  0  0  0  0  0  0  0999 V2000
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  6  8  1  0  0  0  0
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 10 12  1  0  0  0  0
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 22 23  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,716)
2721

>  <Formula> (2,716)
C22H22F3N

>  <MolWeight> (2,716)
357.4119896

>  <Cat> (2,716)
S5191

>  <Name> (2,716)
Cinacalcet

>  <Synonyms> (2,716)
AMG073, Sensipar, Cin

>  <Target> (2,716)
Calcium Channel

>  <Form> (2,716)
Free Base

>  <CAS> (2,716)
226256-56-0

>  <URL> (2,716)
http://www.selleckchem.com/products/cinacalcet.html

$$$$

csChFnd80/04182514562D

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    2.4165    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115   10.4806    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.3115   13.2757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198   12.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280   13.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404   12.5757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529   13.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529   14.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404   15.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280   14.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  1 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  2  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 35  1  0  0  0  0
M  END
>  <Mol_ID> (2,717)
2722

>  <Formula> (2,717)
C29H29ClN6O4

>  <MolWeight> (2,717)
561.03136

>  <Cat> (2,717)
S9786

>  <Name> (2,717)
BDTX-189

>  <Synonyms> (2,717)
N/A

>  <Target> (2,717)
EGFR,HER2,RIP kinase

>  <Form> (2,717)
Free Base

>  <CAS> (2,717)
2414572-47-5

>  <URL> (2,717)
http://www.selleckchem.com/products/bdtx-189.html

$$$$

csChFnd80/04182514562D

 21 22  0  0  0  0  0  0  0  0999 V2000
    0.0001    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  1  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,718)
2723

>  <Formula> (2,718)
C18H28N2O

>  <MolWeight> (2,718)
288.42772

>  <Cat> (2,718)
S5181

>  <Name> (2,718)
Levobupivacaine

>  <Synonyms> (2,718)
Chirocaine, (S)-(-)-Bupivacaine, L-(-)-Bupivacaine

>  <Target> (2,718)
Sodium Channel

>  <Form> (2,718)
Free Base

>  <CAS> (2,718)
27262-47-1

>  <URL> (2,718)
http://www.selleckchem.com/products/levobupivacaine.html

$$$$

csChFnd80/04182514562D

 24 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0371    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0545    4.6851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0794    0.3313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3623    5.2357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1437    0.3036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0620    2.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7152    2.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5069    3.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606    1.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7152    0.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5284    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7472    5.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2589    1.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3735    4.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4863    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    2.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    0.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9557    0.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9606    2.6954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0736    1.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3662    0.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3465    2.6954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4539    1.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5612    0.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 14  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  2  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,719)
2724

>  <Formula> (2,719)
C19H18FN3O

>  <MolWeight> (2,719)
323.3641232

>  <Cat> (2,719)
S4948

>  <Name> (2,719)
Rucaparib

>  <Synonyms> (2,719)
Rubraca, AG014699, PF01367338

>  <Target> (2,719)
PARP

>  <Form> (2,719)
Free Base

>  <CAS> (2,719)
283173-50-2

>  <URL> (2,719)
http://www.selleckchem.com/products/rucaparib.html

$$$$

csChFnd80/04182514562D

 36 37  0  0  0  0  0  0  0  0999 V2000
   12.1308    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8250    9.8784    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    9.8784    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.5515    1.3976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   14.0195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8415    8.4339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    7.7315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250   12.6195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8415    5.6388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7262    8.4850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7182    4.1928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9947    6.3072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332   11.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250   14.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126   11.9194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332   10.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126   14.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8415    9.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0498    7.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0498    6.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2622    5.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7182    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9947    7.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    3.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    6.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9183    2.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1308    4.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1308    1.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3433    3.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    5.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3432    2.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    6.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  4 35  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 29  2  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 21  1  0  0  0  0
  9 29  1  0  0  0  0
 10 24  1  0  0  0  0
 10 27  2  0  0  0  0
 11 26  1  0  0  0  0
 11 28  1  0  0  0  0
 12 26  2  0  0  0  0
 12 27  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 20 21  2  0  0  0  0
 20 23  1  0  0  0  0
 21 25  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 24  2  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 29 34  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 35  2  0  0  0  0
 33 35  1  0  0  0  0
 34 36  2  0  0  0  0
M  END
>  <Mol_ID> (2,720)
2725

>  <Formula> (2,720)
C24H27Cl3FN5O3

>  <MolWeight> (2,720)
558.8602832

>  <Cat> (2,720)
S0711

>  <Name> (2,720)
Canertinib dihydrochloride

>  <Synonyms> (2,720)
CI-1033 dihydrochloride, PD-183805 dihydrochloride

>  <Target> (2,720)
EGFR

>  <Form> (2,720)
Dihydrochloride

>  <CAS> (2,720)
289499-45-2

>  <URL> (2,720)
http://www.selleckchem.com/products/canertinib-dihydrochloride.html

$$$$

csChFnd80/04182514562D

 29 33  0  0  0  0  0  0  0  0999 V2000
    1.8326    5.4566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9116    5.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4403    3.5359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4262    2.3700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2886    4.9192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7381    1.6250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7243    4.5184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0321    2.3702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9385    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6506    2.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8630    3.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1682    2.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2273    3.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0678    2.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9246    5.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2851    3.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3671    1.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2740    4.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.1197    4.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 28  1  0  0  0  0
  2 25  1  0  0  0  0
  2 29  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  4 18  1  0  0  0  0
  5 16  2  0  0  0  0
  6 12  1  0  0  0  0
  6 18  2  0  0  0  0
  7 15  2  0  0  0  0
  7 19  1  0  0  0  0
  8 19  2  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
 13 15  1  0  0  0  0
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 14 17  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 19 22  1  0  0  0  0
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 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
>  <Mol_ID> (2,721)
2726

>  <Formula> (2,721)
C20H19N7O2

>  <MolWeight> (2,721)
389.41056

>  <Cat> (2,721)
S2945

>  <Name> (2,721)
SCH-442416

>  <Synonyms> (2,721)
N/A

>  <Target> (2,721)
Adenosine Receptor

>  <Form> (2,721)
Free Base

>  <CAS> (2,721)
316173-57-6

>  <URL> (2,721)
http://www.selleckchem.com/products/sch-442416.html

$$$$

csChFnd80/04182514562D

 23 25  0  0  0  0  0  0  0  0999 V2000
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    8.7798    4.6402    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6098    3.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2147    1.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0897    1.8151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6448    4.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6448    2.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
 10 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
  2 23  1  6  0  0  0
M  END
>  <Mol_ID> (2,722)
2727

>  <Formula> (2,722)
C15H23N3O3S

>  <MolWeight> (2,722)
325.42642

>  <Cat> (2,722)
S6584

>  <Name> (2,722)
Amdinocillin

>  <Synonyms> (2,722)
Mecillinam, Coactin, FL 1060

>  <Target> (2,722)
Antibiotics,Bacterial

>  <Form> (2,722)
Free Base

>  <CAS> (2,722)
32887-01-7

>  <URL> (2,722)
http://www.selleckchem.com/products/amdinocillin.html

$$$$

csChFnd80/04182514562D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.0998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2  7  1  0  0  0  0
  5 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,723)
2728

>  <Formula> (2,723)
C6H7N3O

>  <MolWeight> (2,723)
137.13928

>  <Cat> (2,723)
S9783

>  <Name> (2,723)
6-Aminonicotinamide

>  <Synonyms> (2,723)
6AN

>  <Target> (2,723)
Dehydrogenase

>  <Form> (2,723)
Free Base

>  <CAS> (2,723)
329-89-5

>  <URL> (2,723)
http://www.selleckchem.com/products/6-aminonicotinamide.html

$$$$

csChFnd80/04182514562D

 43 45  0  0  0  0  0  0  0  0999 V2000
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   10.2876    9.2365    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6306    3.5001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2678    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8628   14.8365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6927    1.4001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 27  6  1  6  0  0  0
 28  7  1  6  0  0  0
 30  8  1  6  0  0  0
 31  9  1  1  0  0  0
 10 32  2  0  0  0  0
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 13 39  2  0  0  0  0
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 15 25  1  0  0  0  0
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 17 42  2  0  0  0  0
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 30 33  1  0  0  0  0
 31 36  1  0  0  0  0
 32 35  1  0  0  0  0
 34 35  2  0  0  0  0
 35 39  1  0  0  0  0
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 41 43  2  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <Mol_ID> (2,724)
2729

>  <Formula> (2,724)
C25H29ClF3N5O9

>  <MolWeight> (2,724)
635.9740696

>  <Cat> (2,724)
S4488

>  <Name> (2,724)
Delafloxacin Meglumine

>  <Synonyms> (2,724)
ABT-492, RX-3341, WQ-3034, Baxdela

>  <Target> (2,724)
Antibiotics

>  <Form> (2,724)
Free Base

>  <CAS> (2,724)
352458-37-8

>  <URL> (2,724)
http://www.selleckchem.com/products/delafloxacin-meglumine.html

$$$$

csChFnd80/04182514562D

 28 31  0  0  0  0  0  0  0  0999 V2000
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    8.8749    3.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
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  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
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  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
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  8 19  1  1  0  0  0
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 10 13  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 20  1  1  0  0  0
 15 18  2  0  0  0  0
 16 18  1  0  0  0  0
 16 22  2  0  0  0  0
 17 21  1  0  0  0  0
 19 24  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  1  0  0  0  0
  6 25  1  1  0  0  0
  7 26  1  6  0  0  0
  5 27  1  6  0  0  0
 18 28  1  0  0  0  0
M  END
>  <Mol_ID> (2,725)
2730

>  <Formula> (2,725)
C22H30O3

>  <MolWeight> (2,725)
342.4718

>  <Cat> (2,725)
S5738

>  <Name> (2,725)
Megestrol

>  <Synonyms> (2,725)
Megace

>  <Target> (2,725)
Estrogen/progestogen Receptor

>  <Form> (2,725)
Free Base

>  <CAS> (2,725)
3562-63-8

>  <URL> (2,725)
http://www.selleckchem.com/products/megestrol.html

$$$$

csChFnd80/04182514562D

 41 42  0  0  0  0  0  0  0  0999 V2000
   10.5839    7.6500    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
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   11.7964    6.9499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7340    7.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3716    8.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7964    5.5502    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.2430    7.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3756    9.7416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5843    4.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    8.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0092    4.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6838    8.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    8.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2220    2.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.7913    7.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.4939    8.8630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5326    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3202    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7451    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1078    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1 12  1  6  0  0  0
  1 19  1  0  0  0  0
 17  2  1  0  0  0  0
  2 19  1  0  0  0  0
  3 27  1  0  0  0  0
  5 26  1  0  0  0  0
  5 29  1  0  0  0  0
  6 26  2  0  0  0  0
  7 40  1  0  0  0  0
  8 41  1  0  0  0  0
  9 40  2  0  0  0  0
 10 41  2  0  0  0  0
 11 18  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 20 12  1  0  0  0  0
 13 23  2  0  0  0  0
 13 25  1  0  0  0  0
 14 22  2  0  0  0  0
 14 32  1  0  0  0  0
 15 28  1  0  0  0  0
 15 32  2  0  0  0  0
 16 28  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  1  0  0  0
 20 24  1  6  0  0  0
 20 26  1  0  0  0  0
 22 25  1  0  0  0  0
 25 28  2  0  0  0  0
 27 30  2  0  0  0  0
 27 31  1  0  0  0  0
 29 33  1  0  0  0  0
 29 34  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  2  0  0  0  0
 35 37  2  0  0  0  0
 36 37  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 39 41  1  0  0  0  0
M  END
>  <Mol_ID> (2,726)
2731

>  <Formula> (2,726)
C25H33N6O9P

>  <MolWeight> (2,726)
592.538081

>  <Cat> (2,726)
S4428

>  <Name> (2,726)
Tenofovir alafenamide fumarate

>  <Synonyms> (2,726)
TAF fumarate, GS-7340 fumarate

>  <Target> (2,726)
Reverse Transcriptase

>  <Form> (2,726)
Fumarate

>  <CAS> (2,726)
379270-38-9

>  <URL> (2,726)
http://www.selleckchem.com/products/tenofovir-alafenamide-fumarate.html

$$$$

csChFnd80/04182514562D

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    8.4543    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    9.8543    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2795    6.3786    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.3450    1.3314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0621    6.3543    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4248   11.2543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4248    8.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    7.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  4 18  1  0  0  0  0
  4 22  1  0  0  0  0
  7 19  1  0  0  0  0
  8 19  2  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 12 14  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  2  0  0  0  0
 13 19  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
>  <Mol_ID> (2,727)
2732

>  <Formula> (2,727)
C12H10ClN2NaO5S

>  <MolWeight> (2,727)
352.72597

>  <Cat> (2,727)
S5194

>  <Name> (2,727)
Furosemide sodium

>  <Synonyms> (2,727)
Lasix, Frusemide Sodium

>  <Target> (2,727)
GABA Receptor,NKCC

>  <Form> (2,727)
Sodium

>  <CAS> (2,727)
41733-55-5

>  <URL> (2,727)
http://www.selleckchem.com/products/furosemide-sodium.html

$$$$

csChFnd80/04182514562D

 26 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.5124    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.1498    4.5249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5499    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7623    2.8001    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3623    5.2249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9374    3.8249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3374    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9749    3.5001    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5748    5.9249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7248    3.1249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    0.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1873    4.2001    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7873    6.6249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.4249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    6.8126    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3997    4.9001    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  2 19  1  0  0  0  0
  3 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 26  1  0  0  0  0
 18 26  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (2,728)
2733

>  <Formula> (2,728)
C8BrF17

>  <MolWeight> (2,728)
498.9624544

>  <Cat> (2,728)
S3501

>  <Name> (2,728)
Perflubron

>  <Synonyms> (2,728)
1-Bromoperfluorooctane, Perfluorooctyl bromide, Oxygent, PFOB

>  <Target> (2,728)
Immunology & Inflammation related

>  <Form> (2,728)
Free Base

>  <CAS> (2,728)
423-55-2

>  <URL> (2,728)
http://www.selleckchem.com/products/perflubron.html

$$$$

csChFnd80/04182514562D

 44 48  0  0  0  0  0  0  0  0999 V2000
    6.0621    6.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    8.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    9.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    6.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    6.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    6.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    8.3996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    6.2998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.0996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6998    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9998    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0996    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1239    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    6.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3366    6.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8496    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 16  1  0  0  0  0
 23 24  1  6  0  0  0
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 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
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 31 32  1  0  0  0  0
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 33 34  1  0  0  0  0
 34 27  2  0  0  0  0
 31 28  2  0  0  0  0
 29 35  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
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 39 40  2  0  0  0  0
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 43 44  1  0  0  0  0
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 39 42  1  0  0  0  0
 30 36  1  0  0  0  0
 23 25  1  0  0  0  0
 10 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,729)
2734

>  <Formula> (2,729)
C32H28F3N5O4

>  <MolWeight> (2,729)
603.5910296

>  <Cat> (2,729)
S8682

>  <Name> (2,729)
AMG 487

>  <Synonyms> (2,729)
N/A

>  <Target> (2,729)
CXCR

>  <Form> (2,729)
Free Base

>  <CAS> (2,729)
473719-41-4

>  <URL> (2,729)
http://www.selleckchem.com/products/amg-487.html

$$$$

csChFnd80/04182514562D

 37 40  0  0  0  0  0  0  0  0999 V2000
    7.1792   14.5497    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9621    1.2984    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.3793    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8792    1.2126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3793    7.2748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8792    8.4873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8792    3.6374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2793    6.0624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4793    1.2126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.7250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9621    3.5516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9793    9.6997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9793   12.1247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2793    3.6374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9793    4.8500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3793    2.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9793    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3793    4.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0793    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0793    1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1792    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9793    7.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7792    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1794    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1794    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    3.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    1.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2793    8.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2793   10.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8792   10.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1792   12.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2793   13.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8792   13.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 37  1  0  0  0  0
  2 23  1  0  0  0  0
  2 27  1  0  0  0  0
  3 20  2  0  0  0  0
  4 21  2  0  0  0  0
  5 22  2  0  0  0  0
  6 31  2  0  0  0  0
 14  7  1  1  0  0  0
  7 21  1  0  0  0  0
 15  8  1  1  0  0  0
  8 22  1  0  0  0  0
  9 20  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 32  1  0  0  0  0
 11 23  2  0  0  0  0
 11 26  1  0  0  0  0
 12 31  1  0  0  0  0
 12 33  1  0  0  0  0
 13 33  2  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  6  0  0  0
 18 19  1  0  0  0  0
 21 23  1  0  0  0  0
 22 31  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 37  1  0  0  0  0
 36 37  2  0  0  0  0
M  END
>  <Mol_ID> (2,730)
2735

>  <Formula> (2,730)
C24H30ClN7O4S

>  <MolWeight> (2,730)
548.0575

>  <Cat> (2,730)
S4429

>  <Name> (2,730)
Edoxaban

>  <Synonyms> (2,730)
DU-176b, Savaysa

>  <Target> (2,730)
Factor Xa

>  <Form> (2,730)
Free Base

>  <CAS> (2,730)
480449-70-5

>  <URL> (2,730)
https://www.selleckchem.com/products/edoxaban-du-176b.html

$$$$

csChFnd80/04182514562D

 14 14  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  2  0  0  0  0
  4 14  1  0  0  0  0
  5 14  2  0  0  0  0
  6 14  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,731)
2736

>  <Formula> (2,731)
C8H8Cl2N4

>  <MolWeight> (2,731)
231.08192

>  <Cat> (2,731)
S4481

>  <Name> (2,731)
Guanabenz

>  <Synonyms> (2,731)
GBZ, GA, Wytensin, Wy-8678,BR-750

>  <Target> (2,731)
Adrenergic Receptor

>  <Form> (2,731)
Free Base

>  <CAS> (2,731)
5051-62-7

>  <URL> (2,731)
http://www.selleckchem.com/products/guanabenz.html

$$$$

csChFnd80/04182514562D

 21 23  0  0  0  0  0  0  0  0999 V2000
    6.5063    5.9937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6770    3.7151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4530    4.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9896    9.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3207    6.9015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9584    8.2538    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3623    6.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0302    5.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8050    7.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1908    6.4724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6897   10.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7495    4.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0650    4.1362    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.3081    2.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1374    5.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6236    2.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2357    1.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8667    0.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4787    0.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11  1  1  6  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3 16  1  0  0  0  0
  5  4  1  6  0  0  0
  6  4  1  1  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,732)
2737

>  <Formula> (2,732)
C17H23NO3

>  <MolWeight> (2,732)
289.36942

>  <Cat> (2,732)
S4713

>  <Name> (2,732)
Atropine

>  <Synonyms> (2,732)
N/A

>  <Target> (2,732)
AChR

>  <Form> (2,732)
Free Base

>  <CAS> (2,732)
51-55-8

>  <URL> (2,732)
http://www.selleckchem.com/products/atropine.html

$$$$

csChFnd80/04182514562D

 29 32  0  0  0  0  0  0  0  0999 V2000
   10.0085    5.5846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4305    3.6205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5500    4.3371    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5500    2.9372    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3376    2.2372    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1252    2.9372    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8746    4.7638    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3376    5.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8746    2.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1252    4.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8512    2.2277    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6916    3.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3600    0.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5500    5.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1029    0.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8400    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5538    3.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4443    6.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2268    2.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5305    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2151    0.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2865    5.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0141    7.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4205    5.8339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3376    3.6372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1144    1.5372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6976    1.5499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8793    3.6809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  1  0  0  0
  1 23  1  0  0  0  0
  2 22  2  0  0  0  0
  3 23  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  1  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 21  2  0  0  0  0
 18 20  1  0  0  0  0
 19 24  3  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
 23 25  1  0  0  0  0
  7 27  1  6  0  0  0
  6 26  1  1  0  0  0
  5 28  1  6  0  0  0
 12 29  1  1  0  0  0
M  END
>  <Mol_ID> (2,733)
2738

>  <Formula> (2,733)
C22H28O3

>  <MolWeight> (2,733)
340.45592

>  <Cat> (2,733)
S5785

>  <Name> (2,733)
Norethindrone acetate

>  <Synonyms> (2,733)
19-Norethindrone acetate, NA

>  <Target> (2,733)
Estrogen/progestogen Receptor

>  <Form> (2,733)
Free Base

>  <CAS> (2,733)
51-98-9

>  <URL> (2,733)
http://www.selleckchem.com/products/norethindrone-acetate.html

$$$$

csChFnd80/04182514562D

 22 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.3965    6.5462    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.8009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    9.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  3 17  1  0  0  0  0
  3 22  1  0  0  0  0
  4 15  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  8 20  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
>  <Mol_ID> (2,734)
2739

>  <Formula> (2,734)
C14H25Cl2N3O3

>  <MolWeight> (2,734)
354.2726

>  <Cat> (2,734)
S5949

>  <Name> (2,734)
Metoclopramide hydrochloride hydrate

>  <Synonyms> (2,734)
Clorpa, Gimoti, Maxolon, Reglan

>  <Target> (2,734)
5-HT Receptor,Dopamine Receptor

>  <Form> (2,734)
Hydrochloride hydrate

>  <CAS> (2,734)
54143-57-6

>  <URL> (2,734)
http://www.selleckchem.com/products/metoclopramide-hydrochloride-hydrate.html

$$$$

csChFnd80/04182514562D

 24 22  0  0  0  0  0  0  0  0999 V2000
    2.3575    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    5.9640    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3690    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.1244    2.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    1.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3 17  1  0  0  0  0
  3 20  2  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,735)
2740

>  <Formula> (2,735)
C21H40ClNO

>  <MolWeight> (2,735)
358.0014

>  <Cat> (2,735)
S4491

>  <Name> (2,735)
Cetylpyridinium chloride monohydrate

>  <Synonyms> (2,735)
CPC monohydrate, Hexadecylpyridinium chloride monohydrate

>  <Target> (2,735)
Influenza Virus

>  <Form> (2,735)
Monohydrate

>  <CAS> (2,735)
6004-24-6

>  <URL> (2,735)
http://www.selleckchem.com/products/cetylpyridinium-chloride-monohydrate.html

$$$$

csChFnd80/04182514562D

 32 35  0  0  0  0  0  0  0  0999 V2000
    4.9392    5.6399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4960    1.0182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1462    6.3399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6902    6.3883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6022    6.3883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2069    2.1156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1742    6.4486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    6.3713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6903    0.7011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    2.8447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3586    2.8447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1462    2.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9392    4.2447    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   11.1823    2.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4881    0.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9046    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1742    5.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    4.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5036    2.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5036    4.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14  1  1  6  0  0  0
 16  2  1  1  0  0  0
  3 18  2  0  0  0  0
  4 19  1  0  0  0  0
  5 22  1  0  0  0  0
  6 21  2  0  0  0  0
  7 29  1  0  0  0  0
  8 30  2  0  0  0  0
 15  9  1  6  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  1  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  1  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 21  1  0  0  0  0
 16 20  1  0  0  0  0
 16 25  1  6  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 19 23  2  0  0  0  0
 20 24  2  0  0  0  0
 20 26  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 30  1  0  0  0  0
 24 29  1  0  0  0  0
 26 31  2  0  0  0  0
 29 32  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (2,736)
2741

>  <Formula> (2,736)
C22H24N2O8

>  <MolWeight> (2,736)
444.43456

>  <Cat> (2,736)
S4490

>  <Name> (2,736)
Tetracycline

>  <Synonyms> (2,736)
TC

>  <Target> (2,736)
Antibiotics,Antineoplastic and Immunosuppressive Antibiotics,Bacterial

>  <Form> (2,736)
Free Base

>  <CAS> (2,736)
60-54-8

>  <URL> (2,736)
http://www.selleckchem.com/products/tetracycline.html

$$$$

csChFnd80/04182514562D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.7322    0.0484    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7322    2.8483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9446    6.3480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9446    4.9481    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7322    4.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9446    2.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5198    2.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1569    4.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9446    0.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5198    0.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1569    7.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7322    7.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2685    2.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1960    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2685    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4645    2.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4645    0.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  2  0  0  0  0
  7 10  1  0  0  0  0
  7 14  2  0  0  0  0
  9 15  2  0  0  0  0
 10 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
M  END
>  <Mol_ID> (2,737)
2742

>  <Formula> (2,737)
C17H20N2S

>  <MolWeight> (2,737)
284.4191

>  <Cat> (2,737)
S5196

>  <Name> (2,737)
Promethazine

>  <Synonyms> (2,737)
N/A

>  <Target> (2,737)
Histamine Receptor

>  <Form> (2,737)
Free Base

>  <CAS> (2,737)
60-87-7

>  <URL> (2,737)
http://www.selleckchem.com/products/promethazine.html

$$$$

csChFnd80/04182514562D

 27 29  0  0  0  0  0  0  0  0999 V2000
    5.8510    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9419    1.7005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8723    8.1589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4510    5.7709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8839    1.6668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9419    4.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1544    3.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7296    3.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9419    5.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1544    2.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7296    2.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4058    4.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4782    4.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7296    6.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 12  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4 26  2  0  0  0  0
  5 19  1  0  0  0  0
  6 22  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 18  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 20  2  0  0  0  0
 14 21  2  0  0  0  0
 15 23  2  0  0  0  0
 15 26  1  0  0  0  0
 16 19  2  0  0  0  0
 17 22  1  0  0  0  0
 18 24  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
>  <Mol_ID> (2,738)
2743

>  <Formula> (2,738)
C21H17ClN2O3

>  <MolWeight> (2,738)
380.82428

>  <Cat> (2,738)
S3577

>  <Name> (2,738)
Rhodamine 123

>  <Synonyms> (2,738)
RH-123, R-22420

>  <Target> (2,738)
ATPase,Dyes

>  <Form> (2,738)
Free Base

>  <CAS> (2,738)
62669-70-9

>  <URL> (2,738)
http://www.selleckchem.com/products/rhodamine-123.html

$$$$

csChFnd80/04182514562D

 30 25  0  0  0  0  0  0  0  0999 V2000
   10.9612    1.4064    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    8.5349    5.6091    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   13.3884    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   15.8107    4.2056    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9612    4.2081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4755    2.1048    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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  3 28  1  0  0  0  0
  4 29  1  0  0  0  0
  6 21  1  0  0  0  0
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 21 23  2  0  0  0  0
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 26 29  1  0  0  0  0
 27 28  2  0  0  0  0
 28 30  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
>  <Mol_ID> (2,739)
2744

>  <Formula> (2,739)
C15H20I4NNaO9

>  <MolWeight> (2,739)
888.92825

>  <Cat> (2,739)
S5193

>  <Name> (2,739)
L-Thyroxine sodium salt pentahydrate

>  <Synonyms> (2,739)
Sodium Levothyroxine pentahydrate, L-T4 sodium pentahydrate

>  <Target> (2,739)
THR

>  <Form> (2,739)
Sodium salt pentahydrate

>  <CAS> (2,739)
6106-07-6

>  <URL> (2,739)
http://www.selleckchem.com/products/l-thyroxine-sodium-salt-pentahydrate.html

$$$$

csChFnd80/04182514562D

 44 49  0  0  0  0  0  0  0  0999 V2000
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 24 30  2  0  0  0  0
 26 27  1  0  0  0  0
 26 29  2  0  0  0  0
 26 31  1  0  0  0  0
 27 34  1  6  0  0  0
 27 37  1  0  0  0  0
 29 32  1  0  0  0  0
 29 35  1  0  0  0  0
 30 33  1  0  0  0  0
 30 38  1  0  0  0  0
 33 36  2  0  0  0  0
 33 40  1  0  0  0  0
 34 43  1  0  0  0  0
 36 41  1  0  0  0  0
 38 44  1  0  0  0  0
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 41 42  2  0  0  0  0
M  END
>  <Mol_ID> (2,740)
2745

>  <Formula> (2,740)
C33H39ClN4O6

>  <MolWeight> (2,740)
623.13896

>  <Cat> (2,740)
S5026

>  <Name> (2,740)
Irinotecan hydrochloride

>  <Synonyms> (2,740)
CPT-11 hydrochloride, (+)-Irinotecan hydrochloride

>  <Target> (2,740)
Topoisomerase

>  <Form> (2,740)
Hydrochloride

>  <CAS> (2,740)
100286-90-6

>  <URL> (2,740)
http://www.selleckchem.com/products/irinotecan-hydrochloride.html

$$$$

csChFnd80/04182514562D

 32 35  0  0  0  0  0  0  0  0999 V2000
    0.4993    3.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9335    2.3666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3052    2.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4329    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 18 14  2  0  0  0  0
 15 19  1  0  0  0  0
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 20 21  2  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 10 25  1  0  0  0  0
 25 26  2  0  0  0  0
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 27 28  2  0  0  0  0
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 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (2,741)
2746

>  <Formula> (2,741)
C25H24N2O4S

>  <MolWeight> (2,741)
448.53406

>  <Cat> (2,741)
S0821

>  <Name> (2,741)
Pamicogrel

>  <Synonyms> (2,741)
KBT3022

>  <Target> (2,741)
COX

>  <Form> (2,741)
Free Base

>  <CAS> (2,741)
101001-34-7

>  <URL> (2,741)
https://www.selleckchem.com/products/pamicogrel.html

$$$$

csChFnd80/04182514562D

 26 28  0  0  0  0  0  0  0  0999 V2000
    6.0538    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
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 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
>  <Mol_ID> (2,742)
2747

>  <Formula> (2,742)
C19H14F2N2O3

>  <MolWeight> (2,742)
356.3228664

>  <Cat> (2,742)
S9721

>  <Name> (2,742)
Farudodstat

>  <Synonyms> (2,742)
LAS 186323,ASLAN003

>  <Target> (2,742)
AP-1,Apoptosis related,Dehydrogenase

>  <Form> (2,742)
Free Base

>  <CAS> (2,742)
1035688-66-4

>  <URL> (2,742)
http://www.selleckchem.com/products/aslan003.html

$$$$

csChFnd80/04182514562D

 49 51  0  0  0  0  0  0  0  0999 V2000
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    8.7840    6.6615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9313   10.8824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5696    7.3749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7948    2.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3524    9.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2074    5.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4191    4.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8439    4.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6316    6.6612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0560    5.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5823    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 21 25  1  0  0  0  0
 22 24  2  0  0  0  0
 22 26  1  0  0  0  0
 23 27  2  0  0  0  0
 23 28  1  0  0  0  0
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 27 30  1  0  0  0  0
 28 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
 33 34  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  2  0  0  0  0
 36 39  1  0  0  0  0
 37 40  2  0  0  0  0
 37 41  1  0  0  0  0
 38 42  1  0  0  0  0
 39 43  2  0  0  0  0
 40 45  1  0  0  0  0
 41 46  2  0  0  0  0
 42 44  2  0  0  0  0
 43 44  1  0  0  0  0
 45 47  2  0  0  0  0
 46 47  1  0  0  0  0
 48 49  1  0  0  0  0
M  END
>  <Mol_ID> (2,743)
2748

>  <Formula> (2,743)
C36H45ClN3O8P

>  <MolWeight> (2,743)
714.184561

>  <Cat> (2,743)
S5898

>  <Name> (2,743)
Efonidipine hydrochloride monoethanolate

>  <Synonyms> (2,743)
NZ-105 hydrochloride monoethanolate

>  <Target> (2,743)
Calcium Channel

>  <Form> (2,743)
Hydrochloride monoethanolate

>  <CAS> (2,743)
111011-76-8

>  <URL> (2,743)
http://www.selleckchem.com/products/efonidipine-hydrochloride-monoethanolate.html

$$$$

csChFnd80/04182514562D

 39 41  0  0  0  0  0  0  0  0999 V2000
   18.2846    5.8962    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   20.7137    1.6890    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.2840    0.2921    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8851    4.2183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0668    3.7787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8557    0.2891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3508    3.7940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1385    5.8940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1476    2.2604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6433    2.3891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   17.0681    2.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14  4  1  1  0  0  0
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 25 26  2  0  0  0  0
 29 30  1  0  0  0  0
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 33 35  2  0  0  0  0
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 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
M  END
>  <Mol_ID> (2,744)
2749

>  <Formula> (2,744)
C29H32Cl2N2O5S

>  <MolWeight> (2,744)
591.54578

>  <Cat> (2,744)
S6988

>  <Name> (2,744)
Lusutrombopag

>  <Synonyms> (2,744)
Mulpleta, S-888711

>  <Target> (2,744)
TpoR

>  <Form> (2,744)
Free Base

>  <CAS> (2,744)
1110766-97-6

>  <URL> (2,744)
http://www.selleckchem.com/products/lusutrombopag.html

$$$$

csChFnd80/04182514562D

 25 27  0  0  0  0  0  0  0  0999 V2000
   10.5422    1.7640    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.6139    1.7640    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3863    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.2017    0.3231    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9510    2.6293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0780    2.1543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3780    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7780    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0780    7.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7780    8.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0780    6.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 22  1  0  0  0  0
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  4 25  1  0  0  0  0
  5 25  2  0  0  0  0
  6 16  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
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  8 23  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 18  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  2  0  0  0  0
 16 17  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,745)
2750

>  <Formula> (2,745)
C17H13BrN3NaO2S

>  <MolWeight> (2,745)
426.26279

>  <Cat> (2,745)
S5189

>  <Name> (2,745)
Lesinurad sodium

>  <Synonyms> (2,745)
Selexipag, Zurampic, RDEA-594 sodium

>  <Target> (2,745)
OAT

>  <Form> (2,745)
Sodium

>  <CAS> (2,745)
1151516-14-1

>  <URL> (2,745)
http://www.selleckchem.com/products/lesinurad-sodium.html

$$$$

csChFnd80/04182514562D

 26 27  0  0  0  0  0  0  0  0999 V2000
    9.8616    3.6487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3659    4.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9705    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4769    3.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1784    2.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 23  1  0  0  0  0
  3 25  2  0  0  0  0
  4  6  1  0  0  0  0
  4 14  2  0  0  0  0
  5  7  2  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  2  0  0  0  0
 18 19  1  0  0  0  0
 18 21  2  0  0  0  0
 19 24  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (2,746)
2751

>  <Formula> (2,746)
C19H28N4O3

>  <MolWeight> (2,746)
360.45062

>  <Cat> (2,746)
S2959

>  <Name> (2,746)
LY255283

>  <Synonyms> (2,746)
N/A

>  <Target> (2,746)
LTR

>  <Form> (2,746)
Free Base

>  <CAS> (2,746)
117690-79-6

>  <URL> (2,746)
http://www.selleckchem.com/products/ly255283.html

$$$$

csChFnd80/04182514562D

  9  7  0  0  0  0  0  0  0  0999 V2000
    7.1942    2.4347    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    4.8498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5126    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    3.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9126    1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
M  END
>  <Mol_ID> (2,747)
2752

>  <Formula> (2,747)
C4H12ClNO3

>  <MolWeight> (2,747)
157.59598

>  <Cat> (2,747)
S5300

>  <Name> (2,747)
Trometamol hydrochloride

>  <Synonyms> (2,747)
THAM, Tromethamine hydrochloride, TRIS-HCL

>  <Target> (2,747)
Others

>  <Form> (2,747)
Hydrochloride

>  <CAS> (2,747)
1185-53-1

>  <URL> (2,747)
http://www.selleckchem.com/products/trometamol-hydrochloride.html

$$$$

csChFnd80/04182514562D

 41 44  0  0  0  0  0  0  0  0999 V2000
    2.0135    0.0024    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.0257    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8549    0.0023    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3029    2.8459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7236    7.0387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3636    7.0703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5154   13.3266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.4209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5154    4.9411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3029    7.0411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5718    4.9096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8469    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7236   11.2339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7236    4.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4236    3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1236    4.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3029    4.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5154    6.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0905    4.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0905    6.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8469    4.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8469    7.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3029    8.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5718    6.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8469    8.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5154    9.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0905    9.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3636    4.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5154   10.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6447    2.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0905   10.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3029   11.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6467    0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4343    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4342    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2218    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2217    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7236   12.6291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9318   13.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    5.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 37  1  0  0  0  0
  2  8  2  0  0  0  0
  2 40  1  0  0  0  0
  2 41  1  0  0  0  0
  3 33  1  0  0  0  0
  4 17  2  0  0  0  0
  5 18  2  0  0  0  0
  6 24  2  0  0  0  0
  7 38  2  0  0  0  0
  9 14  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 18  1  0  0  0  0
 10 20  1  0  0  0  0
 10 23  1  0  0  0  0
 11 21  1  0  0  0  0
 11 24  1  0  0  0  0
 11 28  1  0  0  0  0
 12 21  1  0  0  0  0
 12 30  1  0  0  0  0
 13 29  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  2  0  0  0  0
 26 29  2  0  0  0  0
 27 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  2  0  0  0  0
 30 34  1  0  0  0  0
 31 32  2  0  0  0  0
 33 35  1  0  0  0  0
 34 36  2  0  0  0  0
 35 37  2  0  0  0  0
 36 37  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
>  <Mol_ID> (2,748)
2753

>  <Formula> (2,748)
C28H29FIN5O5S

>  <MolWeight> (2,748)
693.5282332

>  <Cat> (2,748)
S4484

>  <Name> (2,748)
Trametinib DMSO solvate

>  <Synonyms> (2,748)
GSK1120212, JTP-74057, Mekinist

>  <Target> (2,748)
Apoptosis related,Autophagy,MEK

>  <Form> (2,748)
Free Base

>  <CAS> (2,748)
1187431-43-1

>  <URL> (2,748)
http://www.selleckchem.com/products/trametinib-dmso-solvate.html

$$$$

csChFnd80/04182514562D

 45 42  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5312    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.1458    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   13.4875    8.2826    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   13.5604    2.7514    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.8497    9.7312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9956    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    8.3312    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.2701    2.8000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.9119    6.2312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0577    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7891   10.2392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891   10.2392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0891    8.8393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    9.7312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4204    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6328    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    8.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4204    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    7.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2080    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8453    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    8.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9956    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7832    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7832    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0577    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 45  1  0  0  0  0
  5 28  2  0  0  0  0
  6 29  2  0  0  0  0
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 29 33  1  0  0  0  0
 32 34  2  0  0  0  0
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 33 35  2  0  0  0  0
 33 37  1  0  0  0  0
 34 40  1  0  0  0  0
 35 41  1  0  0  0  0
 36 42  2  0  0  0  0
 37 43  2  0  0  0  0
 40 44  2  0  0  0  0
 41 45  2  0  0  0  0
 42 44  1  0  0  0  0
 43 45  1  0  0  0  0
M  END
>  <Mol_ID> (2,749)
2754

>  <Formula> (2,749)
C30H28Br2N2Na2O9

>  <MolWeight> (2,749)
766.33886

>  <Cat> (2,749)
S5786

>  <Name> (2,749)
Bromfenac sodium hydrate

>  <Synonyms> (2,749)
Bromsite, Bromday, Prolensa, Xibrom

>  <Target> (2,749)
COX

>  <Form> (2,749)
Sodium hydrate

>  <CAS> (2,749)
120638-55-3

>  <URL> (2,749)
http://www.selleckchem.com/products/bromfenac-sodium-hydrate.html

$$$$

csChFnd80/04182514562D

 39 42  0  0  0  0  0  0  0  0999 V2000
    5.6351    5.1439    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5167   13.2811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1442    9.8407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8394   12.5730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8189    8.1050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.6452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2626   13.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0644    1.7147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1983    9.1706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1669   10.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4176    7.8012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6624    8.7804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5479   11.9053    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,750)
2755

>  <Formula> (2,750)
C27H32ClNO10

>  <MolWeight> (2,750)
565.99668

>  <Cat> (2,750)
S4431

>  <Name> (2,750)
Ertugliflozin L-pyroglutamic acid

>  <Synonyms> (2,750)
MK-8835 L-pyroglutamic acid, PF-04971729 L-pyroglutamic acid

>  <Target> (2,750)
SGLT

>  <Form> (2,750)
Free Base

>  <CAS> (2,750)
1210344-83-4

>  <URL> (2,750)
http://www.selleckchem.com/products/ertugliflozin-l-pyroglutamic-acid.html

$$$$

csChFnd80/04182514562D

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 27 32  2  0  0  0  0
 30 33  1  0  0  0  0
 31 33  2  0  0  0  0
M  END
>  <Mol_ID> (2,751)
2756

>  <Formula> (2,751)
C23H31ClN8O

>  <MolWeight> (2,751)
470.99824

>  <Cat> (2,751)
S5187

>  <Name> (2,751)
Ribociclib hydrochloride

>  <Synonyms> (2,751)
LEE011 hydrochloride

>  <Target> (2,751)
CDK

>  <Form> (2,751)
Hydrochloride

>  <CAS> (2,751)
1211443-80-9

>  <URL> (2,751)
http://www.selleckchem.com/products/ribociclib-hydrochloride.html

$$$$

csChFnd80/04182514562D

 31 35  0  0  0  0  0  0  0  0999 V2000
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 28 30  1  0  0  0  0
 17 31  1  1  0  0  0
M  END
>  <Mol_ID> (2,752)
2757

>  <Formula> (2,752)
C21H22F2N6O2

>  <MolWeight> (2,752)
428.4351864

>  <Cat> (2,752)
S5860

>  <Name> (2,752)
Larotrectinib

>  <Synonyms> (2,752)
Vitrakvi, LOXO-101, ARRY-470

>  <Target> (2,752)
Trk receptor

>  <Form> (2,752)
Free Base

>  <CAS> (2,752)
1223403-58-4

>  <URL> (2,752)
http://www.selleckchem.com/products/larotrectinib.html

$$$$

csChFnd80/04182514562D

 34 35  0  0  0  0  0  0  0  0999 V2000
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 32 33  2  0  0  0  0
M  END
>  <Mol_ID> (2,753)
2758

>  <Formula> (2,753)
C20H23BCl2N2O9

>  <MolWeight> (2,753)
517.12162

>  <Cat> (2,753)
S4432

>  <Name> (2,753)
Ixazomib Citrate (MLN9708)

>  <Synonyms> (2,753)
Ninlaro

>  <Target> (2,753)
Proteasome

>  <Form> (2,753)
Free Base

>  <CAS> (2,753)
1239908-20-3

>  <URL> (2,753)
http://www.selleckchem.com/products/ixazomib-citrate.html

$$$$

csChFnd80/04182514562D

 10  9  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,754)
2759

>  <Formula> (2,754)
C7H19N3

>  <MolWeight> (2,754)
145.24586

>  <Cat> (2,754)
S3569

>  <Name> (2,754)
Spermidine

>  <Synonyms> (2,754)
N/A

>  <Target> (2,754)
Autophagy

>  <Form> (2,754)
Free Base

>  <CAS> (2,754)
124-20-9

>  <URL> (2,754)
http://www.selleckchem.com/products/spermidine.html

$$$$

csChFnd80/04182514562D

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   12.1244    7.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
  8 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 15 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
  2 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (2,755)
2760

>  <Formula> (2,755)
C19H18FN3O2

>  <MolWeight> (2,755)
339.3635232

>  <Cat> (2,755)
S0995

>  <Name> (2,755)
BioE-1115

>  <Synonyms> (2,755)
N/A

>  <Target> (2,755)
Casein Kinase,Serine/threonin kinase

>  <Form> (2,755)
Free Base

>  <CAS> (2,755)
1268863-35-9

>  <URL> (2,755)
http://www.selleckchem.com/products/bioe-1115.html

$$$$

csChFnd80/04182514562D

 27 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0621   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   13.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621   13.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 15  1  0  0  0  0
  2 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4 27  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
 11  5  1  6  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 25  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,756)
2761

>  <Formula> (2,756)
C21H25ClN2O3

>  <MolWeight> (2,756)
388.8878

>  <Cat> (2,756)
S5864

>  <Name> (2,756)
Levocetirizine

>  <Synonyms> (2,756)
LCZ, (R)-Cetirizine

>  <Target> (2,756)
Histamine Receptor

>  <Form> (2,756)
Free Base

>  <CAS> (2,756)
130018-77-8

>  <URL> (2,756)
http://www.selleckchem.com/products/levocetirizine.html

$$$$

csChFnd80/04182514562D

 18 18  0  0  0  0  0  0  0  0999 V2000
    3.6264    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0680    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.2264    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.2388    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6264    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1477    0.7844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0264    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.0264    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7834    0.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4512    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4512    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7028    1.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7028    4.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9713    2.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9713    3.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1  8  1  0  0  0  0
  4 10  2  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 14  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
>  <Mol_ID> (2,757)
2762

>  <Formula> (2,757)
C11H9NaO5S

>  <MolWeight> (2,757)
276.24093

>  <Cat> (2,757)
S5953

>  <Name> (2,757)
Menadione bisulfite sodium

>  <Synonyms> (2,757)
Menadione sodium bisulfite, Vitamin K3 sodium bisulfite

>  <Target> (2,757)
CDK,DNA/RNA Synthesis,phosphatase

>  <Form> (2,757)
Sodium

>  <CAS> (2,757)
130-37-0

>  <URL> (2,757)
http://www.selleckchem.com/products/menadione-bisulfite-sodium.html

$$$$

csChFnd80/04182514562D

 39 41  0  0  0  0  0  0  0  0999 V2000
    3.1156    9.5578    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4849    5.9077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1697    2.3483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5616    7.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4693   12.0089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1759    7.4988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9677    9.5915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2239   14.3535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6143    1.5049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4017    2.2049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4017    3.6049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9733    1.6510    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6143    4.3049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8267    2.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3214    0.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2079    4.7088    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8267    3.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3699    1.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8209    2.7235    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9371    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6488    4.0795    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5604    4.9065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0707    4.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6502    0.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6143    5.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0369    4.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5012    5.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1618    7.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9654    6.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4388    8.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3928   10.7567    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0696   11.9823    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9930   10.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3466   13.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2701   11.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9468   13.1545    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7595    7.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9677    8.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
 32  1  1  6  0  0  0
 17  2  1  6  0  0  0
  2 29  1  0  0  0  0
 20  3  1  1  0  0  0
  4 19  2  0  0  0  0
  5 29  2  0  0  0  0
 33  6  1  1  0  0  0
  7 39  1  0  0  0  0
  8 39  2  0  0  0  0
 37  9  1  1  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  1  0  0  0
 11 12  1  0  0  0  0
 11 19  1  1  0  0  0
 12 14  1  0  0  0  0
 12 17  1  0  0  0  0
 12 24  1  1  0  0  0
 13 20  1  0  0  0  0
 13 25  1  6  0  0  0
 14 18  1  0  0  0  0
 14 26  1  6  0  0  0
 15 18  1  0  0  0  0
 16 21  1  0  0  0  0
 17 23  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  6  0  0  0
 22 28  1  1  0  0  0
 28 30  2  0  0  0  0
 29 31  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 37  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
>  <Mol_ID> (2,758)
2763

>  <Formula> (2,758)
C30H49NO7S

>  <MolWeight> (2,758)
567.77756

>  <Cat> (2,758)
S3496

>  <Name> (2,758)
Lefamulin acetate (Xenleta)

>  <Synonyms> (2,758)
BC-3781 acetate

>  <Target> (2,758)
Antibiotics,Antineoplastic and Immunosuppressive Antibiotics,Bacterial

>  <Form> (2,758)
Free Base

>  <CAS> (2,758)
1350636-82-6

>  <URL> (2,758)
http://www.selleckchem.com/products/lefamulin-acetate.html

$$$$

csChFnd80/04182514562D

 31 34  0  0  0  0  0  0  0  0999 V2000
    8.0688    1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6993    1.6225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5013    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0055    2.3719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4015    5.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4647    4.5766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8973    3.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2667    2.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2035    3.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7709    5.3259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    6.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    7.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4250    9.4811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7918    8.0811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9689    9.2137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    6.6811    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5729    3.7033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9606    2.2047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3749    2.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
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 11 16  2  0  0  0  0
 17 18  1  0  0  0  0
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 18 11  1  0  0  0  0
 19 12  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
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M  END
>  <Mol_ID> (2,759)
2764

>  <Formula> (2,759)
C19H16F2N8O2

>  <MolWeight> (2,759)
426.3795464

>  <Cat> (2,759)
S9693

>  <Name> (2,759)
Vericiguat

>  <Synonyms> (2,759)
BAY1021189, Verquvo

>  <Target> (2,759)
Guanylate Cyclase

>  <Form> (2,759)
Free Base

>  <CAS> (2,759)
1350653-20-1

>  <URL> (2,759)
http://www.selleckchem.com/products/vericiguat.html

$$$$

csChFnd80/04182514562D

 35 36  0  0  0  0  0  0  0  0999 V2000
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 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (2,760)
2765

>  <Formula> (2,760)
C29H42N2O3S

>  <MolWeight> (2,760)
498.72038

>  <Cat> (2,760)
S0820

>  <Name> (2,760)
RP-64477

>  <Synonyms> (2,760)
N/A

>  <Target> (2,760)
Acyltransferase

>  <Form> (2,760)
Free Base

>  <CAS> (2,760)
135239-65-5

>  <URL> (2,760)
http://www.selleckchem.com/products/rp-64477.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (2,761)
2766

>  <Formula> (2,761)
C48H56CaN2O10

>  <MolWeight> (2,761)
861.04364

>  <Cat> (2,761)
S4426

>  <Name> (2,761)
Sacubitril hemicalcium salt

>  <Synonyms> (2,761)
AHU-377 hemicalcium salt

>  <Target> (2,761)
Neprilysin

>  <Form> (2,761)
Hemicalcium salt

>  <CAS> (2,761)
1369773-39-6

>  <URL> (2,761)
http://www.selleckchem.com/products/sacubitril-hemicalcium-salt.html

$$$$

csChFnd80/04182514562D

 31 33  0  0  0  0  0  0  0  0999 V2000
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   18.7684    2.5213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,762)
2767

>  <Formula> (2,762)
C20H21N5O6

>  <MolWeight> (2,762)
427.41064

>  <Cat> (2,762)
S5971

>  <Name> (2,762)
Pemetrexed

>  <Synonyms> (2,762)
LY231514, Alimta

>  <Target> (2,762)
Apoptosis related,Autophagy,DHFR,DNA/RNA Synthesis,Thymidylate Synthase

>  <Form> (2,762)
Free Base

>  <CAS> (2,762)
137281-23-3

>  <URL> (2,762)
http://www.selleckchem.com/products/pemetrexed.html

$$$$

csChFnd80/04182514562D

 40 43  0  0  0  0  0  0  0  0999 V2000
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    9.6997    6.7677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4539    8.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    9.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0623    8.8678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0003    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2127    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 23  2  0  0  0  0
  2 39  1  0  0  0  0
  3 40  1  0  0  0  0
  4 39  2  0  0  0  0
  5 40  2  0  0  0  0
  6 14  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 20  2  0  0  0  0
  7 25  1  0  0  0  0
  8 23  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  2  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 32  1  0  0  0  0
 11 25  1  0  0  0  0
 11 33  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 33  2  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  2  0  0  0  0
 33 36  1  0  0  0  0
 34 36  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 38 40  1  0  0  0  0
M  END
>  <Mol_ID> (2,763)
2768

>  <Formula> (2,763)
C27H36N8O5

>  <MolWeight> (2,763)
552.62534

>  <Cat> (2,763)
S5188

>  <Name> (2,763)
Ribociclib succinate

>  <Synonyms> (2,763)
LEE011 succinate, Kisqali

>  <Target> (2,763)
CDK

>  <Form> (2,763)
Succinate

>  <CAS> (2,763)
1374639-75-4

>  <URL> (2,763)
http://www.selleckchem.com/products/ribociclib-succinate.html

$$$$

csChFnd80/04182514562D

 42 45  0  0  1  0  0  0  0  0999 V2000
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    3.2919    4.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8027    5.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1649    6.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0553    1.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  2  0  0  0  0
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 15 20  1  0  0  0  0
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 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
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 18 34  1  0  0  0  0
 20 21  2  0  0  0  0
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 22 24  1  0  0  0  0
 22 37  1  0  0  0  0
 23 25  2  0  0  0  0
 23 38  1  0  0  0  0
 24 26  2  0  0  0  0
 24 39  1  0  0  0  0
 25 26  1  0  0  0  0
 25 40  1  0  0  0  0
M  END
>  <Mol_ID> (2,764)
2769

>  <Formula> (2,764)
C20H16ClN3O2

>  <MolWeight> (2,764)
365.81294

>  <Cat> (2,764)
S7853

>  <Name> (2,764)
Pelabresib (CPI-0610)

>  <Synonyms> (2,764)
N/A

>  <Target> (2,764)
Epigenetic Reader Domain,NSD

>  <Form> (2,764)
Free Base

>  <CAS> (2,764)
1380087-89-7

>  <URL> (2,764)
http://www.selleckchem.com/products/cpi-0610.html

$$$$

csChFnd80/04182514562D

 40 41  0  0  0  0  0  0  0  0999 V2000
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   13.5244    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  6  2  0  0  0  0
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  4 28  1  0  0  0  0
  5 21  1  0  0  0  0
  5 25  1  0  0  0  0
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 25 29  1  0  0  0  0
 25 30  1  0  0  0  0
 26 32  1  0  0  0  0
 26 33  1  0  0  0  0
 28 31  1  0  0  0  0
 28 34  2  0  0  0  0
 31 36  2  0  0  0  0
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 38 40  2  0  0  0  0
M  END
>  <Mol_ID> (2,765)
2770

>  <Formula> (2,765)
C28H38Cl3N5O3S

>  <MolWeight> (2,765)
631.05702

>  <Cat> (2,765)
S4967

>  <Name> (2,765)
Ceritinib dihydrochloride

>  <Synonyms> (2,765)
Zykadia, LDK378 dihydrochloride

>  <Target> (2,765)
ALK,IGF-1R,Serine/threonin kinase

>  <Form> (2,765)
Dihydrochloride

>  <CAS> (2,765)
1380575-43-8

>  <URL> (2,765)
http://www.selleckchem.com/products/ceritinib-dihydrochloride.html

$$$$

csChFnd80/04182514562D

 74 77  0  0  0  0  0  0  0  0999 V2000
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   24.5650   10.6266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5026   11.3266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,766)
2771

>  <Formula> (2,766)
C46H62N12O14P2

>  <MolWeight> (2,766)
1069.004002

>  <Cat> (2,766)
S4427

>  <Name> (2,766)
Tenofovir alafenamide hemifumarate

>  <Synonyms> (2,766)
TAF hemifumarate, GS-7340 hemifumarate

>  <Target> (2,766)
Reverse Transcriptase

>  <Form> (2,766)
Hemifumarate

>  <CAS> (2,766)
1392275-56-7

>  <URL> (2,766)
http://www.selleckchem.com/products/tenofovir-alafenamide-hemifumarate.html

$$$$

csChFnd80/04182514562D

 31 33  0  0  0  0  0  0  0  0999 V2000
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   11.2425    8.8874    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.9587    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,767)
2772

>  <Formula> (2,767)
C21H23Cl3FN5O

>  <MolWeight> (2,767)
486.7976232

>  <Cat> (2,767)
S5190

>  <Name> (2,767)
Crizotinib hydrochloride

>  <Synonyms> (2,767)
Xalkori, PF-02341066 hydrochloride

>  <Target> (2,767)
ALK,Autophagy,c-Met,ROS1

>  <Form> (2,767)
Hydrochloride

>  <CAS> (2,767)
1415560-69-8

>  <URL> (2,767)
http://www.selleckchem.com/products/crizotinib-hydrochloride.html

$$$$

csChFnd80/04182514562D

 15 12  0  0  0  0  0  0  0  0999 V2000
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  3  8  3  0  0  0  0
  4  9  3  0  0  0  0
  5 10  3  0  0  0  0
  6 11  3  0  0  0  0
  7 12  3  0  0  0  0
  9  1  1  0  0  0  0
 11  1  1  0  0  0  0
  8  1  1  0  0  0  0
 12  1  1  0  0  0  0
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  2 13  3  0  0  0  0
M  END
>  <Mol_ID> (2,768)
2773

>  <Formula> (2,768)
C5FeN6Na2O

>  <MolWeight> (2,768)
261.91764

>  <Cat> (2,768)
S4493

>  <Name> (2,768)
Sodium nitroprusside

>  <Synonyms> (2,768)
SNP, Ro 21-2498

>  <Target> (2,768)
Others

>  <Form> (2,768)
Sodium

>  <CAS> (2,768)
14402-89-2

>  <URL> (2,768)
http://www.selleckchem.com/products/sodium-nitroprusside.html

$$$$

csChFnd80/04182514562D

 69 77  0  0  0  0  0  0  0  0999 V2000
   17.3969   11.6926    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7511   11.6926    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.0086    6.3633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9272    5.2525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3889    1.3299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6922    2.0881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9408    4.0680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7366    2.4385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1742    3.6203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3118    7.1214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   22.5246    8.3496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,769)
2774

>  <Formula> (2,769)
C52H60F2N8O7

>  <MolWeight> (2,769)
947.0790064

>  <Cat> (2,769)
S4434

>  <Name> (2,769)
Ledipasvir acetone

>  <Synonyms> (2,769)
GS-5885 acetone

>  <Target> (2,769)
HCV

>  <Form> (2,769)
Free Base

>  <CAS> (2,769)
1441674-54-9

>  <URL> (2,769)
http://www.selleckchem.com/products/ledipasvir-acetone.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (2,770)
2775

>  <Formula> (2,770)
C31H30N4O

>  <MolWeight> (2,770)
474.5961

>  <Cat> (2,770)
S3472

>  <Name> (2,770)
Metarrestin (ML246)

>  <Synonyms> (2,770)
N/A

>  <Target> (2,770)
DNA/RNA Synthesis

>  <Form> (2,770)
Free Base

>  <CAS> (2,770)
1443414-10-5

>  <URL> (2,770)
http://www.selleckchem.com/products/metarrestin.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (2,771)
2776

>  <Formula> (2,771)
C23H30N4O2S

>  <MolWeight> (2,771)
426.5749

>  <Cat> (2,771)
S5185

>  <Name> (2,771)
Perospirone

>  <Synonyms> (2,771)
SM-9018 free base

>  <Target> (2,771)
5-HT Receptor,Dopamine Receptor

>  <Form> (2,771)
Free Base

>  <CAS> (2,771)
150915-41-6

>  <URL> (2,771)
http://www.selleckchem.com/products/perospirone.html

$$$$

csChFnd80/04182514562D

 43 48  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,772)
2777

>  <Formula> (2,772)
C31H40N8O3S

>  <MolWeight> (2,772)
604.7661

>  <Cat> (2,772)
S8917

>  <Name> (2,772)
ME-401

>  <Synonyms> (2,772)
P110¦Ä-IN-1, PWT-143

>  <Target> (2,772)
PI3K

>  <Form> (2,772)
Free Base

>  <CAS> (2,772)
1595129-71-7

>  <URL> (2,772)
http://www.selleckchem.com/products/me-401.html

$$$$

csChFnd80/04182514562D

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  1  2  2  0  0  0  0
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 14 19  2  0  0  0  0
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M  END
>  <Mol_ID> (2,773)
2778

>  <Formula> (2,773)
C23H25IN2O3

>  <MolWeight> (2,773)
504.36067

>  <Cat> (2,773)
S8033

>  <Name> (2,773)
6-Iodopravadoline (AM630)

>  <Synonyms> (2,773)
N/A

>  <Target> (2,773)
Cannabinoid Receptor

>  <Form> (2,773)
Free Base

>  <CAS> (2,773)
164178-33-0

>  <URL> (2,773)
http://www.selleckchem.com/products/6-iodopravadoline.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (2,774)
2779

>  <Formula> (2,774)
C32H34F4N6Na2O11S2

>  <MolWeight> (2,774)
864.7491128

>  <Cat> (2,774)
S5608

>  <Name> (2,774)
Pantoprazole sodium hydrate

>  <Synonyms> (2,774)
Protonix, BY1023 sodium hydrate, SKF96022 sodium hydrate

>  <Target> (2,774)
ATPase,Proton Pump

>  <Form> (2,774)
Sodium hydrate

>  <CAS> (2,774)
164579-32-2

>  <URL> (2,774)
http://www.selleckchem.com/products/pantoprazole-sodium-hydrate.html

$$$$

csChFnd80/04182514562D

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 17 30  1  0  0  0  0
 18 32  2  0  0  0  0
 18 35  1  0  0  0  0
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 24 26  1  0  0  0  0
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 27 29  2  0  0  0  0
 27 31  1  0  0  0  0
 28 33  2  0  0  0  0
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 30 34  2  0  0  0  0
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M  END
>  <Mol_ID> (2,775)
2780

>  <Formula> (2,775)
C20H21F6N7O4S

>  <MolWeight> (2,775)
569.4806592

>  <Cat> (2,775)
S4929

>  <Name> (2,775)
Enasidenib Mesylate

>  <Synonyms> (2,775)
Idhifa, AG-221 mesylate

>  <Target> (2,775)
Dehydrogenase

>  <Form> (2,775)
Mesylate

>  <CAS> (2,775)
1650550-25-6

>  <URL> (2,775)
http://www.selleckchem.com/products/enasidenib-mesylate.html

$$$$

csChFnd80/04182514562D

 24 26  0  0  0  0  0  0  0  0999 V2000
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
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M  END
>  <Mol_ID> (2,776)
2781

>  <Formula> (2,776)
C14H12ClN3O4S2

>  <MolWeight> (2,776)
385.84578

>  <Cat> (2,776)
S9742

>  <Name> (2,776)
Indisulam

>  <Synonyms> (2,776)
E7070

>  <Target> (2,776)
Carbonic Anhydrase,CDK

>  <Form> (2,776)
Free Base

>  <CAS> (2,776)
165668-41-7

>  <URL> (2,776)
http://www.selleckchem.com/products/indisulam.html

$$$$

csChFnd80/04182514562D

 27 30  0  0  0  0  0  0  0  0999 V2000
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 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 19  2  0  0  0  0
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 15 17  2  0  0  0  0
 16 20  1  0  0  0  0
 16 22  2  0  0  0  0
 17 18  1  0  0  0  0
 20 21  1  0  0  0  0
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M  END
>  <Mol_ID> (2,777)
2782

>  <Formula> (2,777)
C21H21NO4S

>  <MolWeight> (2,777)
383.46074

>  <Cat> (2,777)
S3573

>  <Name> (2,777)
Trotabresib

>  <Synonyms> (2,777)
BMS-986378,CC-90010

>  <Target> (2,777)
Epigenetic Reader Domain

>  <Form> (2,777)
Free Base

>  <CAS> (2,777)
1706738-98-8

>  <URL> (2,777)
http://www.selleckchem.com/products/cc-90010.html

$$$$

csChFnd80/04182514562D

 33 38  0  0  0  0  0  0  0  0999 V2000
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 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
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 27 28  1  0  0  0  0
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  5 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,778)
2783

>  <Formula> (2,778)
C23H25N9O

>  <MolWeight> (2,778)
443.5043

>  <Cat> (2,778)
S9715

>  <Name> (2,778)
Lanraplenib (GS-9876)

>  <Synonyms> (2,778)
GS-SYK

>  <Target> (2,778)
Syk

>  <Form> (2,778)
Free Base

>  <CAS> (2,778)
1800046-95-0

>  <URL> (2,778)
http://www.selleckchem.com/products/lanraplenib.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (2,779)
2784

>  <Formula> (2,779)
C17H21N3O6S2

>  <MolWeight> (2,779)
427.49514

>  <Cat> (2,779)
S4643

>  <Name> (2,779)
KB-R7943 mesylate

>  <Synonyms> (2,779)
N/A

>  <Target> (2,779)
Autophagy,JNK,NCX

>  <Form> (2,779)
Mesylate

>  <CAS> (2,779)
182004-65-5

>  <URL> (2,779)
http://www.selleckchem.com/products/kb-r7943-mesylate.html

$$$$

csChFnd80/04182514562D

 28 32  0  0  0  0  0  0  0  0999 V2000
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  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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 16 18  2  0  0  0  0
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 26 17  1  0  0  0  0
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M  END
>  <Mol_ID> (2,780)
2785

>  <Formula> (2,780)
C20H21N7O

>  <MolWeight> (2,780)
375.42704

>  <Cat> (2,780)
S9864

>  <Name> (2,780)
Elimusertib (BAY-1895344)

>  <Synonyms> (2,780)
N/A

>  <Target> (2,780)
ATM/ATR

>  <Form> (2,780)
Free Base

>  <CAS> (2,780)
1876467-74-1

>  <URL> (2,780)
http://www.selleckchem.com/products/elimusertib-bay-1895344-.html

$$$$

csChFnd80/04182514562D

 35 38  0  0  0  0  0  0  0  0999 V2000
   10.9415    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,781)
2786

>  <Formula> (2,781)
C26H30ClN5O2S

>  <MolWeight> (2,781)
512.0667

>  <Cat> (2,781)
S0124

>  <Name> (2,781)
CGP71683 hydrochloride

>  <Synonyms> (2,781)
CGP71683A, CGP71683 HCL

>  <Target> (2,781)
NPY receptor,NPY receptor

>  <Form> (2,781)
Hydrochloride

>  <CAS> (2,781)
192322-50-2

>  <URL> (2,781)
http://www.selleckchem.com/products/cgp71683hcl.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (2,782)
2787

>  <Formula> (2,782)
C19H30N5O10P

>  <MolWeight> (2,782)
519.442761

>  <Cat> (2,782)
S5959

>  <Name> (2,782)
Tenofovir Disoproxil

>  <Synonyms> (2,782)
Bis(POC)-PMPA, GS 4331

>  <Target> (2,782)
HIV,Reverse Transcriptase

>  <Form> (2,782)
Free Base

>  <CAS> (2,782)
201341-05-1

>  <URL> (2,782)
http://www.selleckchem.com/products/tenofovir-disoproxil.html

$$$$

csChFnd80/04182514562D

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    4.8499    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0623    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0623    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
 16  2  1  6  0  0  0
 18  2  1  6  0  0  0
 13  3  1  1  0  0  0
 14  4  1  6  0  0  0
 15  5  1  6  0  0  0
 19  6  1  1  0  0  0
 21  7  1  6  0  0  0
  8 20  1  0  0  0  0
 22  9  1  1  0  0  0
 10 23  1  0  0  0  0
 11 24  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 20  1  1  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,783)
2788

>  <Formula> (2,783)
C12H24O12

>  <MolWeight> (2,783)
360.31176

>  <Cat> (2,783)
S4496

>  <Name> (2,783)
Maltose monohydrate

>  <Synonyms> (2,783)
Maltobiose, Malt Sugar, Beta-Maltose, D-Maltose

>  <Target> (2,783)
Others

>  <Form> (2,783)
Monohydrate

>  <CAS> (2,783)
6363-53-7

>  <URL> (2,783)
http://www.selleckchem.com/products/maltose-monohydrate.html

$$$$

csChFnd80/04182514562D

  9  8  0  0  0  0  0  0  0  0999 V2000
    1.2125    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  9  2  0  0  0  0
M  END
>  <Mol_ID> (2,784)
2789

>  <Formula> (2,784)
C4H11N5

>  <MolWeight> (2,784)
129.16364

>  <Cat> (2,784)
S5958

>  <Name> (2,784)
Metformin

>  <Synonyms> (2,784)
1,1-Dimethylbiguanide

>  <Target> (2,784)
AMPK,Apoptosis related,JNK,Mitophagy,p38 MAPK

>  <Form> (2,784)
Free Base

>  <CAS> (2,784)
657-24-9

>  <URL> (2,784)
http://www.selleckchem.com/products/metformin.html

$$$$

csChFnd80/04182514562D

 34 34  0  0  0  0  0  0  0  0999 V2000
    8.4827    4.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4827    5.6025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6967    3.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2703    3.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6952    6.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2703    6.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    2.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9091    4.2050    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0578    4.2025    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    9.6952    7.7025    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0579    5.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2703    7.7025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4885    1.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9076    8.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4827    8.4025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4885    0.0025    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    0.0050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1200    7.7025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    2.1050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.7617    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    3.5050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9742    2.1050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 14  2  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  2  0  0  0  0
 16 22  1  0  0  0  0
 16 23  2  0  0  0  0
 17 24  1  0  0  0  0
 20 25  1  0  0  0  0
 22 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 32  1  0  0  0  0
 29 33  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Mol_ID> (2,785)
2790

>  <Formula> (2,785)
C19H26I3N3O9

>  <MolWeight> (2,785)
821.13785

>  <Cat> (2,785)
S4531

>  <Name> (2,785)
Iohexol

>  <Synonyms> (2,785)
Omnipaque

>  <Target> (2,785)
Others

>  <Form> (2,785)
Free Base

>  <CAS> (2,785)
66108-95-0

>  <URL> (2,785)
http://www.selleckchem.com/products/iohexol.html

$$$$

csChFnd80/04182514562D

 12 10  0  0  0  0  0  0  0  0999 V2000
    3.5158    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    3.6373    3.6627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    1.5627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    3.6627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.2627    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4249    1.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.2627    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5125    1.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125    3.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.2627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  2  1  6  0  0  0
  3 12  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,786)
2791

>  <Formula> (2,786)
C7H16ClNO3

>  <MolWeight> (2,786)
197.65984

>  <Cat> (2,786)
S5922

>  <Name> (2,786)
L-Carnitine hydrochloride

>  <Synonyms> (2,786)
(R)-Carnitine hydrochloride, Levocarnitine hydrochloride

>  <Target> (2,786)
Leukotriene

>  <Form> (2,786)
Hydrochloride

>  <CAS> (2,786)
6645-46-1

>  <URL> (2,786)
http://www.selleckchem.com/products/l-carnitine-hydrochloride.html

$$$$

csChFnd80/04182514562D

 26 26  0  0  0  0  0  0  0  0999 V2000
    8.3069    4.4829    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    3.9467    5.9937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7761    3.7150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4635    9.6296    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.1324    6.9016    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4948    8.2538    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.0909    6.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4532    7.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4231    5.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6483    7.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6098   11.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2623    6.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1845   10.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8889   11.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4772   11.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7037    4.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3881    4.1362    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3156    5.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1449    2.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8294    2.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2175    1.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5863    0.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9743    0.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6587    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0283    2.3906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2 13  1  0  0  0  0
  2 17  1  0  0  0  0
  3 17  2  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
 10 13  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,787)
2792

>  <Formula> (2,787)
C20H32BrNO4

>  <MolWeight> (2,787)
430.37638

>  <Cat> (2,787)
S5777

>  <Name> (2,787)
Ipratropium bromide monohydrate

>  <Synonyms> (2,787)
Atrovent, Sch 1000 monohydrate

>  <Target> (2,787)
AChR

>  <Form> (2,787)
Monohydrate

>  <CAS> (2,787)
66985-17-9

>  <URL> (2,787)
http://www.selleckchem.com/products/ipratropium-bromide-monohydrate.html

$$$$

csChFnd80/04182514562D

 29 31  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 21  1  0  0  0  0
  2 26  1  0  0  0  0
  3 20  1  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 18  2  0  0  0  0
  9 19  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  2  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  2  0  0  0  0
 18 24  1  0  0  0  0
 19 25  2  0  0  0  0
 20 21  1  0  0  0  0
 22 26  2  0  0  0  0
 23 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,788)
2793

>  <Formula> (2,788)
C26H29NO2

>  <MolWeight> (2,788)
387.51396

>  <Cat> (2,788)
S8956

>  <Name> (2,788)
(Z)-4-Hydroxytamoxifen

>  <Synonyms> (2,788)
(Z)-4-OHT, trans-4-Hydroxytamoxifen, 4-Monohydroxytamoxifen

>  <Target> (2,788)
Estrogen/progestogen Receptor

>  <Form> (2,788)
Free Base

>  <CAS> (2,788)
68047-06-3

>  <URL> (2,788)
http://www.selleckchem.com/products/z-4-hydroxytamoxifen.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (2,789)
2794

>  <Formula> (2,789)
C40H42ClN5O7

>  <MolWeight> (2,789)
740.24378

>  <Cat> (2,789)
S0032

>  <Name> (2,789)
Batefenterol

>  <Synonyms> (2,789)
GSK961081, TD-5959

>  <Target> (2,789)
AChR,Adrenergic Receptor

>  <Form> (2,789)
Free Base

>  <CAS> (2,789)
743461-65-6

>  <URL> (2,789)
http://www.selleckchem.com/products/batefenterol.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (2,790)
2795

>  <Formula> (2,790)
C17H15N3O6

>  <MolWeight> (2,790)
357.3175

>  <Cat> (2,790)
S4842

>  <Name> (2,790)
Balsalazide

>  <Synonyms> (2,790)
Colazal, Giazo

>  <Target> (2,790)
Immunology & Inflammation related,Interleukins,STAT

>  <Form> (2,790)
Free Base

>  <CAS> (2,790)
80573-04-2

>  <URL> (2,790)
http://www.selleckchem.com/products/balsalazide.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (2,791)
2796

>  <Formula> (2,791)
C21H16Cl2F4N4O3

>  <MolWeight> (2,791)
519.2763528

>  <Cat> (2,791)
S4947

>  <Name> (2,791)
Regorafenib Hydrochloride

>  <Synonyms> (2,791)
Stivarga, BAY 73-4506 hydrochloride

>  <Target> (2,791)
c-Kit,c-RET,PDGFR,Raf,VEGFR

>  <Form> (2,791)
Hydrochloride

>  <CAS> (2,791)
835621-07-3

>  <URL> (2,791)
http://www.selleckchem.com/products/regorafenib-hydrochloride.html

$$$$

csChFnd80/04182514562D

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    2.4248    7.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 17  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  2  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 23  1  0  0  0  0
 18 19  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,792)
2797

>  <Formula> (2,792)
C22H34O2

>  <MolWeight> (2,792)
330.50416

>  <Cat> (2,792)
S6466

>  <Name> (2,792)
Eicosapentaenoic acid ethyl ester

>  <Synonyms> (2,792)
AMR101, EPA ethyl ester, Ethyl eicosapentaenoate

>  <Target> (2,792)
Fatty Acid Synthase

>  <Form> (2,792)
Free Base

>  <CAS> (2,792)
86227-47-6

>  <URL> (2,792)
http://www.selleckchem.com/products/eicosapentaenoic-acid-ethyl-ester.html

$$$$

csChFnd80/04182514562D

 41 45  0  0  0  0  0  0  0  0999 V2000
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    1.5229    8.8871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8649    3.3410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7348    0.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6306    2.4451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9691    1.5753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2999   10.1639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1697   12.8254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0600    4.9604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5229    3.2871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3105    6.7871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7794   16.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7145   15.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3105    9.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 21  2  0  0  0  0
  3 25  2  0  0  0  0
  4 26  2  0  0  0  0
  5 29  1  0  0  0  0
  5 40  1  0  0  0  0
  6 30  1  0  0  0  0
 10 17  1  0  0  0  0
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 12 30  1  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  0  0  0  0
 13 35  1  0  0  0  0
 14 28  2  0  0  0  0
 14 32  1  0  0  0  0
 15 38  2  0  0  0  0
 16 35  2  0  0  0  0
 16 38  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  2  0  0  0  0
 23 24  2  0  0  0  0
 23 29  1  0  0  0  0
 24 28  1  0  0  0  0
 25 31  1  0  0  0  0
 29 32  2  0  0  0  0
 31 33  2  0  0  0  0
 31 34  1  0  0  0  0
 33 36  1  0  0  0  0
 34 37  2  0  0  0  0
 36 39  2  0  0  0  0
 37 39  1  0  0  0  0
 38 41  1  0  0  0  0
M  END
>  <Mol_ID> (2,793)
2798

>  <Formula> (2,793)
C25H26N7O8P

>  <MolWeight> (2,793)
583.489801

>  <Cat> (2,793)
S7220

>  <Name> (2,793)
Fostemsavir

>  <Synonyms> (2,793)
BMS-663068, Rukobia

>  <Target> (2,793)
gp120/CD4

>  <Form> (2,793)
Free Base

>  <CAS> (2,793)
864953-29-7

>  <URL> (2,793)
http://www.selleckchem.com/products/bms-663068.html

$$$$

csChFnd80/04182514562D

 27 31  0  0  0  0  0  0  0  0999 V2000
    1.7146    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9901    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    2.7047    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4813    2.2417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2093    6.9890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7515    1.8118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4761    4.5164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1238    4.1541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6065    4.2782    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0853    5.5938    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.9859    4.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6847    5.1070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3224    6.4593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7261    4.3946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3638    5.7469    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0536    7.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7615    2.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 27  1  0  0  0  0
  3 27  1  0  0  0  0
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  5 19  2  0  0  0  0
  6 20  2  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  1  0  0  0
  9 12  1  0  0  0  0
 10 11  1  1  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  6  0  0  0
 13 15  1  0  0  0  0
 13 17  1  1  0  0  0
 14 15  1  0  0  0  0
 14 18  1  1  0  0  0
 15 19  1  1  0  0  0
 16 17  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
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 22 24  1  0  0  0  0
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 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,794)
2799

>  <Formula> (2,794)
C19H15F3N2O3

>  <MolWeight> (2,794)
376.3292096

>  <Cat> (2,794)
S3380

>  <Name> (2,794)
Tecovirimat

>  <Synonyms> (2,794)
Arestvyr, SIGA-246, ST-246, TPOXX

>  <Target> (2,794)
Antiviral

>  <Form> (2,794)
Free Base

>  <CAS> (2,794)
869572-92-9

>  <URL> (2,794)
http://www.selleckchem.com/products/tecovirimat.html

$$$$

csChFnd80/04182514562D

 34 36  0  0  0  0  0  0  0  0999 V2000
    3.0367    3.6304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1692    5.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999    5.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    7.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    7.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0182    6.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8026    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
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 10 12  1  0  0  0  0
  2 10  1  0  0  0  0
 13 14  1  0  0  0  0
  5 13  1  0  0  0  0
 15 16  1  6  0  0  0
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 20 21  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  2  0  0  0  0
 29 26  1  0  0  0  0
 23 26  1  1  0  0  0
 24 33  2  0  0  0  0
 25 34  1  0  0  0  0
 22 23  1  0  0  0  0
 20 22  1  0  0  0  0
 15 20  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <Mol_ID> (2,795)
2800

>  <Formula> (2,795)
C24H32N4O6

>  <MolWeight> (2,795)
472.53408

>  <Cat> (2,795)
S9731

>  <Name> (2,795)
PF-00835231

>  <Synonyms> (2,795)
N/A

>  <Target> (2,795)
COVID-19,SARS-CoV

>  <Form> (2,795)
Free Base

>  <CAS> (2,795)
870153-29-0

>  <URL> (2,795)
http://www.selleckchem.com/products/pf-00835231.html

$$$$

csChFnd80/04182514562D

 51 53  0  0  0  0  0  0  0  0999 V2000
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   21.1288    3.8198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   21.1288    6.2446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5083    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1083    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1083    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8118    6.3304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.7571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7288    6.2446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,796)
2801

>  <Formula> (2,796)
C35H45N7O8S

>  <MolWeight> (2,796)
723.8389

>  <Cat> (2,796)
S5960

>  <Name> (2,796)
Dabigatran etexilate mesylate

>  <Synonyms> (2,796)
Pradaxa, BIBR 1048MS, Dabigatran etexilate methanesulfonate

>  <Target> (2,796)
Thrombin

>  <Form> (2,796)
Mesylate

>  <CAS> (2,796)
872728-81-9

>  <URL> (2,796)
http://www.selleckchem.com/products/dabigatran-etexilate-mesylate.html

$$$$

csChFnd80/04182514562D

 36 36  0  0  0  0  0  0  0  0999 V2000
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 11 16  1  0  0  0  0
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M  END
>  <Mol_ID> (2,797)
2802

>  <Formula> (2,797)
C24H29ClN2O9

>  <MolWeight> (2,797)
524.94806

>  <Cat> (2,797)
S5966

>  <Name> (2,797)
Amlodipine maleate

>  <Synonyms> (2,797)
Amvaz, UK-48340 maleate

>  <Target> (2,797)
Calcium Channel

>  <Form> (2,797)
Maleate

>  <CAS> (2,797)
88150-47-4

>  <URL> (2,797)
http://www.selleckchem.com/products/amlodipine-maleate.html

$$$$

csChFnd80/04182514562D

 48 43  0  0  0  0  0  0  0  0999 V2000
   17.0439    1.3953    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,798)
2803

>  <Formula> (2,798)
C23H36FN6Na2O15P

>  <MolWeight> (2,798)
732.5148442

>  <Cat> (2,798)
S4944

>  <Name> (2,798)
Fostamatinib disodium hexahydrate

>  <Synonyms> (2,798)
Tavalisse, R788 disodium hexahydrate, Tamatinib Fosdium hexahydrate

>  <Target> (2,798)
Syk

>  <Form> (2,798)
Disodium hexahydrate

>  <CAS> (2,798)
914295-16-2

>  <URL> (2,798)
http://www.selleckchem.com/products/fostamatinib-disodium-hexahydrate.html

$$$$

csChFnd80/04182514562D

 41 43  0  0  0  0  0  0  0  0999 V2000
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    4.8498    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4871    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 34  2  0  0  0  0
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 16 18  1  0  0  0  0
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 16 28  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 20 26  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 27  1  0  0  0  0
 22 31  1  0  0  0  0
 25 30  2  0  0  0  0
 26 27  2  0  0  0  0
 30 32  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 38  1  0  0  0  0
 35 39  2  0  0  0  0
 36 37  2  0  0  0  0
 38 40  2  0  0  0  0
 40 41  1  0  0  0  0
M  END
>  <Mol_ID> (2,799)
2804

>  <Formula> (2,799)
C28H25ClF3N7O2

>  <MolWeight> (2,799)
583.9920096

>  <Cat> (2,799)
S4895

>  <Name> (2,799)
Nilotinib hydrochloride monohydrate

>  <Synonyms> (2,799)
Tasigna, AMN-107 hydrochloride monohydrate

>  <Target> (2,799)
AMPK,Autophagy,Bcr-Abl

>  <Form> (2,799)
Hydrochloride monohydrate

>  <CAS> (2,799)
923288-90-8

>  <URL> (2,799)
http://www.selleckchem.com/products/nilotinib-hydrochloride-monohydrate.html

$$$$

csChFnd80/04182514562D

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 49 51  1  0  0  0  0
 52 54  1  0  0  0  0
 53 55  1  0  0  0  0
 54 60  1  0  0  0  0
 55 61  1  0  0  0  0
 56 58  1  0  0  0  0
 57 59  1  0  0  0  0
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 61 63  1  0  0  0  0
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M  END
>  <Mol_ID> (2,800)
2805

>  <Formula> (2,800)
C50H78N4O14

>  <MolWeight> (2,800)
959.17272

>  <Cat> (2,800)
S4433

>  <Name> (2,800)
Eliglustat hemitartrate

>  <Synonyms> (2,800)
Genz-112638, Eliglustat tartrate, Cerdelga

>  <Target> (2,800)
Glucosylceramide Synthase

>  <Form> (2,800)
Hemitartrate

>  <CAS> (2,800)
928659-70-5

>  <URL> (2,800)
http://www.selleckchem.com/products/eliglustat-hemitartrate.html

$$$$

csChFnd80/04182514562D

 25 27  0  0  0  0  0  0  0  0999 V2000
    4.6099    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.0412    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3669    7.4074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0043    5.3075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7919    7.4074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3669    3.2075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.1736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0053    1.7643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3669    1.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6669    0.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,801)
2806

>  <Formula> (2,801)
C17H19ClFN3O3

>  <MolWeight> (2,801)
367.8024632

>  <Cat> (2,801)
S5008

>  <Name> (2,801)
Ciprofloxacin hydrochloride

>  <Synonyms> (2,801)
CPX, Cetraxal, Ciloxan, Cipro, Bay-09867 hydrochloride

>  <Target> (2,801)
Antibiotics,Antineoplastic and Immunosuppressive Antibiotics,Bacterial,Topoisomerase

>  <Form> (2,801)
Hydrochloride

>  <CAS> (2,801)
93107-08-5

>  <URL> (2,801)
http://www.selleckchem.com/products/ciprofloxacin-hydrochloride.html

$$$$

csChFnd80/04182514562D

 29 32  0  0  0  0  0  0  0  0999 V2000
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    1.2082    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   10.4879    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  9 16  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 24 29  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (2,802)
2807

>  <Formula> (2,802)
C23H14F2NNaO2

>  <MolWeight> (2,802)
397.3493364

>  <Cat> (2,802)
S3565

>  <Name> (2,802)
Brequinar Sodium

>  <Synonyms> (2,802)
Bipenquinate, BRQ, DUP-785, NSC 368390

>  <Target> (2,802)
Dehydrogenase

>  <Form> (2,802)
Sodium

>  <CAS> (2,802)
96201-88-6

>  <URL> (2,802)
http://www.selleckchem.com/products/bipenquinate.html

$$$$

csChFnd80/04182514562D

 18 19  0  0  0  0  0  0  0  0999 V2000
    6.9291    2.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9291    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1416    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3594    0.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3594    2.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1374    2.8179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5566    0.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7784    0.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7784    2.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5554    2.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0841    2.5951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.0996    0.2944    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.4441    2.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4601    0.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9123    1.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1136    1.4356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7271   22.7354    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   22.7354    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
  8 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 12  1  0  0  0  0
 13 16  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,803)
2808

>  <Formula> (2,803)
C13H15Cl2N3

>  <MolWeight> (2,803)
284.1843

>  <Cat> (2,803)
S0717

>  <Name> (2,803)
Varenicline (CP 526555) dihydrochloride

>  <Synonyms> (2,803)
Chantix, Champix,CP 526555 dihydrochloride

>  <Target> (2,803)
AChR

>  <Form> (2,803)
Dihydrochloride

>  <CAS> (2,803)
866823-63-4

>  <URL> (2,803)
http://www.selleckchem.com/products/varenicline-dihydrochloride.html

$$$$

csChFnd80/04182514562D

 23 25  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7049    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  2  1  0  0  0  0
 10 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 10  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,804)
2809

>  <Formula> (2,804)
C18H20N2O2S

>  <MolWeight> (2,804)
328.4286

>  <Cat> (2,804)
S1997

>  <Name> (2,804)
Liranaftate

>  <Synonyms> (2,804)
M-732,Piritetrate

>  <Target> (2,804)
Fungal

>  <Form> (2,804)
Free Base

>  <CAS> (2,804)
88678-31-3

>  <URL> (2,804)
http://www.selleckchem.com/products/liranaftate.html

$$$$

csChFnd80/04182514562D

 39 40  0  0  0  0  0  0  0  0999 V2000
    6.2700   10.8200    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.4270    7.9346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6368    8.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8547    7.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8599    6.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6411    5.8242    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4159    6.5255    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0229    6.5203    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0176    7.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6316   10.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8483   10.7445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4235   10.7274    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.0575    8.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2816    7.9419    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.9129    8.6509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7042    7.9470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4869    8.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4817   10.0412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6926   10.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9082   10.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1178   10.7549    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.6874   12.1457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7094    6.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0368    8.9315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0325    5.5552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6788    5.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3195    7.2689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6935    4.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3399    5.2797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3536    4.2860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3018    1.6763    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9508    1.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1839    2.4802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0609    3.5715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3698    3.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4540    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0621    5.1851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3337   10.7989    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  2  9  1  0  0  0  0
  2  7  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  3 10  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 20 21  1  0  0  0  0
 19 22  2  0  0  0  0
 16 23  1  0  0  0  0
 14 17  1  0  0  0  0
 13 14  1  0  0  0  0
  4 13  1  0  0  0  0
  9 24  2  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 28 29  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 32 36  1  0  0  0  0
 33 37  1  0  0  0  0
 28 35  1  0  0  0  0
 25 26  1  0  0  0  0
  8 25  1  6  0  0  0
  7 38  1  1  0  0  0
M  END
>  <Mol_ID> (2,805)
2810

>  <Formula> (2,805)
C18H16N8Na2O7S3

>  <MolWeight> (2,805)
598.54358

>  <Cat> (2,805)
S5644

>  <Name> (2,805)
Ceftriaxone Sodium

>  <Synonyms> (2,805)
N/A

>  <Target> (2,805)
Antibiotics,Bacterial

>  <Form> (2,805)
Sodium

>  <CAS> (2,805)
74578-69-1

>  <URL> (2,805)
http://www.selleckchem.com/products/ceftriaxone-sodium.html

$$$$

csChFnd80/04182514562D

 23 23  0  0  0  0  0  0  0  0999 V2000
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,806)
2811

>  <Formula> (2,806)
C18H31NO4

>  <MolWeight> (2,806)
325.44304

>  <Cat> (2,806)
S5942

>  <Name> (2,806)
Bisoprolol

>  <Synonyms> (2,806)
N/A

>  <Target> (2,806)
Adrenergic Receptor

>  <Form> (2,806)
Free Base

>  <CAS> (2,806)
66722-44-9

>  <URL> (2,806)
http://www.selleckchem.com/products/bisoprolol.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (2,807)
2812

>  <Formula> (2,807)
C27H35N6O8P

>  <MolWeight> (2,807)
602.575961

>  <Cat> (2,807)
S8932

>  <Name> (2,807)
Remdesivir (GS-5734)

>  <Synonyms> (2,807)
N/A

>  <Target> (2,807)
Antiviral,COVID-19,DNA/RNA Synthesis

>  <Form> (2,807)
Free Base

>  <CAS> (2,807)
1809249-37-3

>  <URL> (2,807)
http://www.selleckchem.com/products/remdesivir.html

$$$$

csChFnd80/04182514562D

 44 48  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,808)
2813

>  <Formula> (2,808)
C32H47FN6O4S

>  <MolWeight> (2,808)
630.8167832

>  <Cat> (2,808)
S8996

>  <Name> (2,808)
Revumenib

>  <Synonyms> (2,808)
SNDX-5613

>  <Target> (2,808)
MLL

>  <Form> (2,808)
Free Base

>  <CAS> (2,808)
2169919-21-3

>  <URL> (2,808)
http://www.selleckchem.com/products/sndx-5613.html

$$$$

csChFnd80/04182514562D

 40 42  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,809)
2814

>  <Formula> (2,809)
C36H42BrO2P

>  <MolWeight> (2,809)
617.595241

>  <Cat> (2,809)
S9729

>  <Name> (2,809)
Visomitin (SKQ1)

>  <Synonyms> (2,809)
N/A

>  <Target> (2,809)
Others

>  <Form> (2,809)
Free Base

>  <CAS> (2,809)
934826-68-3

>  <URL> (2,809)
http://www.selleckchem.com/products/visomitin-skq1.html

$$$$

csChFnd80/04182514562D

 26 29  0  0  0  0  0  0  0  0999 V2000
    7.2662    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0225    4.4625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8454    5.5951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0225    6.7278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    9.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4537    8.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 18 19  1  0  0  0  0
  6 20  1  0  0  0  0
 20 21  1  0  0  0  0
  4 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24  5  1  0  0  0  0
 20 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (2,810)
2815

>  <Formula> (2,810)
C21H17N3O2

>  <MolWeight> (2,810)
343.37858

>  <Cat> (2,810)
S9776

>  <Name> (2,810)
AG-636

>  <Synonyms> (2,810)
N/A

>  <Target> (2,810)
Dehydrogenase

>  <Form> (2,810)
Free Base

>  <CAS> (2,810)
1623416-31-8

>  <URL> (2,810)
http://www.selleckchem.com/products/ag-636.html

$$$$

csChFnd80/04182514562D

 36 41  0  0  0  0  0  0  0  0999 V2000
   12.7309    8.2668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4309    7.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5010    6.0020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2221    6.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3595    7.9647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0096    5.8714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7972    6.5714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0096    4.4714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7851    5.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3932    5.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8271    6.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6457    8.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0449    7.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6110    6.6102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3593    4.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1136    4.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7059    4.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7068    1.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1213    1.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0096    1.6714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2849    2.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2322    1.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5322    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1560    0.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6207    1.3610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  4  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
  2 11  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 16  1  0  0  0  0
 22 17  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 25 30  1  0  0  0  0
 23 25  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 31 35  1  0  0  0  0
 33 36  1  6  0  0  0
 20 31  1  0  0  0  0
  8 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,811)
2816

>  <Formula> (2,811)
C24H25N7O5

>  <MolWeight> (2,811)
491.4992

>  <Cat> (2,811)
S9779

>  <Name> (2,811)
Emavusertib (CA-4948)

>  <Synonyms> (2,811)
N/A

>  <Target> (2,811)
FLT3,IRAK

>  <Form> (2,811)
Free Base

>  <CAS> (2,811)
1801344-14-8

>  <URL> (2,811)
http://www.selleckchem.com/products/ca-4948.html

$$$$

csChFnd80/04182514562D

 30 29  0  0  0  0  0  0  0  0999 V2000
   12.1247   10.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    9.8002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    7.7002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371    8.4002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748   11.9003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    5.6001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9745   10.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7620    9.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    9.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1870    9.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   10.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    9.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5495   10.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    9.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    5.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3994   10.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997   10.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    8.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371    9.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748   10.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6118    9.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 25  1  0  0  0  0
  2 21  1  0  0  0  0
  2 26  1  0  0  0  0
  3 22  1  0  0  0  0
  3 27  1  0  0  0  0
  4 25  2  0  0  0  0
  5 26  2  0  0  0  0
  6 27  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8 17  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 11 20  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
 19 27  1  0  0  0  0
 20 28  1  0  0  0  0
 23 29  1  0  0  0  0
 24 30  1  0  0  0  0
M  END
>  <Mol_ID> (2,812)
2817

>  <Formula> (2,812)
C24H44O6

>  <MolWeight> (2,812)
428.60256

>  <Cat> (2,812)
E0018

>  <Name> (2,812)
Triheptanoin

>  <Synonyms> (2,812)
IND106011, UX007, Glycerol trienanthate

>  <Target> (2,812)
Others

>  <Form> (2,812)
Free Base

>  <CAS> (2,812)
620-67-7

>  <URL> (2,812)
http://www.selleckchem.com/products/triheptanoin.html

$$$$

csChFnd80/04182514562D

 26 25  0  0  0  0  0  0  0  0999 V2000
   13.3675    5.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6747    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8747    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2747    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5125    5.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 15  1  0  0  0  0
  2 20  1  0  0  0  0
  3 19  1  0  0  0  0
  3 21  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  2  0  0  0  0
  6 19  2  0  0  0  0
  7 23  1  0  0  0  0
  7 26  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 14  1  0  0  0  0
 10 22  2  0  0  0  0
 10 24  1  0  0  0  0
 14 23  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 25  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
>  <Mol_ID> (2,813)
2818

>  <Formula> (2,813)
C19H30ClNO5

>  <MolWeight> (2,813)
387.8982

>  <Cat> (2,813)
E0019

>  <Name> (2,813)
Dipivefrin Hydrochloride

>  <Synonyms> (2,813)
Dipivefrine,  Propine, Pivalephrine

>  <Target> (2,813)
Others

>  <Form> (2,813)
Hydrochloride

>  <CAS> (2,813)
64019-93-8

>  <URL> (2,813)
http://www.selleckchem.com/products/dipivefrin-hydrochloride.html

$$$$

csChFnd80/04182514562D

  9  9  0  0  0  0  0  0  0  0999 V2000
    3.6392    2.7974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8378    0.6976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4213    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6295    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2105    0.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2182    2.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0038    2.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  5  7  2  0  0  0  0
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M  END
>  <Mol_ID> (2,814)
2819

>  <Formula> (2,814)
C7H9NO

>  <MolWeight> (2,814)
123.15246

>  <Cat> (2,814)
E0025

>  <Name> (2,814)
2-Hydroxybenzylamine

>  <Synonyms> (2,814)
2-(Aminomethyl)phenol, 2-HOBA,  NSC 127870

>  <Target> (2,814)
Immunology & Inflammation related

>  <Form> (2,814)
Free Base

>  <CAS> (2,814)
932-30-9

>  <URL> (2,814)
http://www.selleckchem.com/products/2-hydroxybenzylamine.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (2,815)
2820

>  <Formula> (2,815)
C27H45NO

>  <MolWeight> (2,815)
399.6523

>  <Cat> (2,815)
E0032

>  <Name> (2,815)
Olesoxime (TRO 19622)

>  <Synonyms> (2,815)
N/A

>  <Target> (2,815)
Mitochondrial Metabolism

>  <Form> (2,815)
Free Base

>  <CAS> (2,815)
22033-87-0

>  <URL> (2,815)
http://www.selleckchem.com/products/olesoxime-tro-19622.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (2,816)
2821

>  <Formula> (2,816)
C149H234N40O47S

>  <MolWeight> (2,816)
3369.75706

>  <Cat> (2,816)
P1203

>  <Name> (2,816)
Avexitide

>  <Synonyms> (2,816)
Exendin (9-39), Exendin-3 (9-39)

>  <Target> (2,816)
Glucagon Receptor

>  <Form> (2,816)
Free Base

>  <CAS> (2,816)
133514-43-9

>  <URL> (2,816)
http://www.selleckchem.com/products/avexitide.html

$$$$

csChFnd80/04182514562D

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 30 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  2  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (2,817)
2822

>  <Formula> (2,817)
C27H31FN4O2

>  <MolWeight> (2,817)
462.5590432

>  <Cat> (2,817)
S0081

>  <Name> (2,817)
DDD107498

>  <Synonyms> (2,817)
M-5717, DDD-498

>  <Target> (2,817)
Parasite

>  <Form> (2,817)
Free Base

>  <CAS> (2,817)
1469439-69-7

>  <URL> (2,817)
http://www.selleckchem.com/products/ddd107498.html

$$$$

csChFnd80/04182514562D

 23 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,818)
2823

>  <Formula> (2,818)
C18H20N4O

>  <MolWeight> (2,818)
308.3776

>  <Cat> (2,818)
S0272

>  <Name> (2,818)
Derenofylline (SLV320)

>  <Synonyms> (2,818)
N/A

>  <Target> (2,818)
Adenosine Receptor

>  <Form> (2,818)
Free Base

>  <CAS> (2,818)
251945-92-3

>  <URL> (2,818)
http://www.selleckchem.com/products/derenofylline.html

$$$$

csChFnd80/04182514562D

 38 42  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,819)
2824

>  <Formula> (2,819)
C32H29NO5

>  <MolWeight> (2,819)
507.57636

>  <Cat> (2,819)
S0326

>  <Name> (2,819)
Olodanrigan (EMA401)

>  <Synonyms> (2,819)
PD-126055, (S) PD-126055

>  <Target> (2,819)
Angiotensin Receptor

>  <Form> (2,819)
Free Base

>  <CAS> (2,819)
1316755-16-4

>  <URL> (2,819)
http://www.selleckchem.com/products/ema401.html

$$$$

csChFnd80/04182514562D

 26 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,820)
2825

>  <Formula> (2,820)
C18H17Br2NO5

>  <MolWeight> (2,820)
487.13928

>  <Cat> (2,820)
S0343

>  <Name> (2,820)
Eprotirome (KB2115)

>  <Synonyms> (2,820)
N/A

>  <Target> (2,820)
THR

>  <Form> (2,820)
Free Base

>  <CAS> (2,820)
355129-15-6

>  <URL> (2,820)
http://www.selleckchem.com/products/eprotirome.html

$$$$

csChFnd80/04182514562D

 36 41  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,821)
2826

>  <Formula> (2,821)
C30H32F2O2

>  <MolWeight> (2,821)
462.5706864

>  <Cat> (2,821)
S0472

>  <Name> (2,821)
EC330

>  <Synonyms> (2,821)
N/A

>  <Target> (2,821)
Interleukins

>  <Form> (2,821)
Free Base

>  <CAS> (2,821)
2016795-77-8

>  <URL> (2,821)
http://www.selleckchem.com/products/ec330.html

$$$$

csChFnd80/04182514562D

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>  <Mol_ID> (2,822)
2827

>  <Formula> (2,822)
C26H38N2O9

>  <MolWeight> (2,822)
522.58792

>  <Cat> (2,822)
S0993

>  <Name> (2,822)
Remogliflozin etabonate (GSK189075)

>  <Synonyms> (2,822)
N/A

>  <Target> (2,822)
SGLT

>  <Form> (2,822)
Free Base

>  <CAS> (2,822)
442201-24-3

>  <URL> (2,822)
http://www.selleckchem.com/products/remogliflozin-etabonate.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (2,823)
2828

>  <Formula> (2,823)
C20H27N7O3S

>  <MolWeight> (2,823)
445.53848

>  <Cat> (2,823)
S3566

>  <Name> (2,823)
Cerdulatinib (PRT062070)

>  <Synonyms> (2,823)
PRT2070

>  <Target> (2,823)
JAK,Syk

>  <Form> (2,823)
Free Base

>  <CAS> (2,823)
1198300-79-6

>  <URL> (2,823)
http://www.selleckchem.com/products/cerdulatinib.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (2,824)
2829

>  <Formula> (2,824)
C29H26N2O5

>  <MolWeight> (2,824)
482.52714

>  <Cat> (2,824)
S3572

>  <Name> (2,824)
BMS-986020

>  <Synonyms> (2,824)
AM152, AP-3152 free acid

>  <Target> (2,824)
LPA Receptor

>  <Form> (2,824)
Free Base

>  <CAS> (2,824)
1257213-50-5

>  <URL> (2,824)
http://www.selleckchem.com/products/bms-986020.html

$$$$

csChFnd80/04182514562D

 28 30  0  0  0  0  0  0  0  0999 V2000
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   15.7820    2.1126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2771    2.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0656    3.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7000    2.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5776    1.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9765    4.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9114    2.1283    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   14.5557    2.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3412    4.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5557    4.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5583    0.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4229    1.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7820    0.6954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 16  1  0  0  0  0
  2 25  1  0  0  0  0
  3 21  1  0  0  0  0
  4 26  1  0  0  0  0
  4 28  1  0  0  0  0
  5 27  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 20  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 13  1  0  0  0  0
 13 15  1  0  0  0  0
 14 17  2  0  0  0  0
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 15 16  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  2  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 23 26  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,825)
2830

>  <Formula> (2,825)
C21H26N2O5

>  <MolWeight> (2,825)
386.44154

>  <Cat> (2,825)
S4485

>  <Name> (2,825)
Olodaterol (BI 1744)

>  <Synonyms> (2,825)
N/A

>  <Target> (2,825)
Adrenergic Receptor

>  <Form> (2,825)
Free Base

>  <CAS> (2,825)
868049-49-4

>  <URL> (2,825)
http://www.selleckchem.com/products/olodaterol-bi-1744-.html

$$$$

csChFnd80/04182514562D

 15 15  0  0  0  0  0  0  0  0999 V2000
    9.7014    2.7986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4889    0.6986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2765    2.7986    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
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  4  5  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  1  0  0  0
  7 15  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (2,826)
2831

>  <Formula> (2,826)
C13H18O2

>  <MolWeight> (2,826)
206.28082

>  <Cat> (2,826)
S5899

>  <Name> (2,826)
(R)-(-)-Ibuprofen

>  <Synonyms> (2,826)
(R)-Ibuprofen

>  <Target> (2,826)
NF-¦ÊB

>  <Form> (2,826)
Free Base

>  <CAS> (2,826)
51146-57-7

>  <URL> (2,826)
http://www.selleckchem.com/products/-r-ibuprofen.html

$$$$

csChFnd80/04182514562D

 31 34  0  0  0  0  0  0  0  0999 V2000
   12.0951    3.2534    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.4094    0.6276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0671    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.9288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3451    2.1059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7028    3.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5 11  2  0  0  0  0
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  6  8  1  0  0  0  0
  6 30  2  0  0  0  0
  7  9  2  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
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 15 17  2  0  0  0  0
 15 25  1  0  0  0  0
 16 23  1  0  0  0  0
 18 21  1  0  0  0  0
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 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 24  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 26 28  2  0  0  0  0
 26 30  1  0  0  0  0
 27 29  1  0  0  0  0
 28 31  1  0  0  0  0
 29 31  2  0  0  0  0
M  END
>  <Mol_ID> (2,827)
2832

>  <Formula> (2,827)
C22H21ClN6O2

>  <MolWeight> (2,827)
436.89414

>  <Cat> (2,827)
S5980

>  <Name> (2,827)
Losartan Carboxylic Acid (EXP-3174)

>  <Synonyms> (2,827)
E-3174

>  <Target> (2,827)
Angiotensin Receptor

>  <Form> (2,827)
Free Base

>  <CAS> (2,827)
124750-92-1

>  <URL> (2,827)
http://www.selleckchem.com/products/losartan-carboxylic-acid-exp-3174-.html

$$$$

csChFnd80/04182514562D

 24 24  0  0  0  0  0  0  0  0999 V2000
    1.4000   12.0673    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3 15  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
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  7 13  1  0  0  0  0
  8 22  2  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
>  <Mol_ID> (2,828)
2833

>  <Formula> (2,828)
C16H23Cl2N3O2S

>  <MolWeight> (2,828)
392.34372

>  <Cat> (2,828)
S6214

>  <Name> (2,828)
H-1152 dihydrochloride

>  <Synonyms> (2,828)
H-1152 2HCl

>  <Target> (2,828)
Aurora Kinase,CaMK,PKA,PKC,PKG,ROCK

>  <Form> (2,828)
Dihydrochloride

>  <CAS> (2,828)
871543-07-6

>  <URL> (2,828)
http://www.selleckchem.com/products/h-1152-dihydrochloride.html

$$$$

csChFnd80/04182514562D

 65 70  0  0  0  0  0  0  0  0999 V2000
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2834

>  <Formula> (2,829)
C47H65N11O7

>  <MolWeight> (2,829)
896.0885

>  <Cat> (2,829)
S6239

>  <Name> (2,829)
PMX-53

>  <Synonyms> (2,829)
N/A

>  <Target> (2,829)
CD markers,Immunology & Inflammation related

>  <Form> (2,829)
Free Base

>  <CAS> (2,829)
219639-75-5

>  <URL> (2,829)
http://www.selleckchem.com/products/pmx-53.html

$$$$

csChFnd80/04182514562D

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>  <Mol_ID> (2,830)
2835

>  <Formula> (2,830)
C21H22N2O4S

>  <MolWeight> (2,830)
398.47538

>  <Cat> (2,830)
S6304

>  <Name> (2,830)
KL001

>  <Synonyms> (2,830)
N/A

>  <Target> (2,830)
Others

>  <Form> (2,830)
Free Base

>  <CAS> (2,830)
309928-48-1

>  <URL> (2,830)
http://www.selleckchem.com/products/kl001.html

$$$$

csChFnd80/04182514562D

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>  <Mol_ID> (2,831)
2836

>  <Formula> (2,831)
C27H40N8O7

>  <MolWeight> (2,831)
588.6559

>  <Cat> (2,831)
S6387

>  <Name> (2,831)
Cilengitide

>  <Synonyms> (2,831)
EMD 121974, EMD-12192, EMD-85189, NSC-?707544

>  <Target> (2,831)
Integrin

>  <Form> (2,831)
Free Base

>  <CAS> (2,831)
188968-51-6

>  <URL> (2,831)
http://www.selleckchem.com/products/cilengitide.html

$$$$

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C14H21N3O

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N/A

>  <Target> (2,832)
ROCK

>  <Form> (2,832)
Free Base

>  <CAS> (2,832)
146986-50-7

>  <URL> (2,832)
https://www.selleckchem.com/products/y-27632-rock.html

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csChFnd80/04182514562D

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S6391

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Sephin-1

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NSC-65390

>  <Target> (2,833)
phosphatase

>  <Form> (2,833)
Free Base

>  <CAS> (2,833)
951441-04-6

>  <URL> (2,833)
http://www.selleckchem.com/products/sephin-1.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (2,834)
2839

>  <Formula> (2,834)
C26H39N7O3

>  <MolWeight> (2,834)
497.63296

>  <Cat> (2,834)
S6884

>  <Name> (2,834)
LY3405105

>  <Synonyms> (2,834)
N/A

>  <Target> (2,834)
CDK

>  <Form> (2,834)
Free Base

>  <CAS> (2,834)
2326428-25-3

>  <URL> (2,834)
http://www.selleckchem.com/products/ly3405105.html

$$$$

csChFnd80/04182514562D

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>  <Mol_ID> (2,835)
2840

>  <Formula> (2,835)
C41H43ClFN9O6

>  <MolWeight> (2,835)
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>  <Cat> (2,835)
S6965

>  <Name> (2,835)
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>  <Synonyms> (2,835)
N/A

>  <Target> (2,835)
Androgen Receptor

>  <Form> (2,835)
Free Base

>  <CAS> (2,835)
2222112-77-6

>  <URL> (2,835)
http://www.selleckchem.com/products/arv-110.html

$$$$

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    8.5008   11.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.5628    2.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3565    4.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0041    2.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5049   12.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0800   12.5567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5669    4.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2945   13.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 19  1  0  0  0  0
  2  9  1  0  0  0  0
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  3 24  1  0  0  0  0
  4 19  2  0  0  0  0
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  6 24  2  0  0  0  0
  7  9  1  0  0  0  0
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  8 11  1  0  0  0  0
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 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
 15 21  1  0  0  0  0
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 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
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 21 27  2  0  0  0  0
 21 29  1  0  0  0  0
 22 28  2  0  0  0  0
 22 30  1  0  0  0  0
 25 31  1  0  0  0  0
 26 32  2  0  0  0  0
 27 33  1  0  0  0  0
 28 34  1  0  0  0  0
 29 35  2  0  0  0  0
 30 36  2  0  0  0  0
 31 37  2  0  0  0  0
 32 37  1  0  0  0  0
 33 38  2  0  0  0  0
 34 39  2  0  0  0  0
 35 38  1  0  0  0  0
 36 39  1  0  0  0  0
M  END
>  <Mol_ID> (2,836)
2841

>  <Formula> (2,836)
C33H38O6

>  <MolWeight> (2,836)
530.65122

>  <Cat> (2,836)
S6981

>  <Name> (2,836)
Glycerol phenylbutyrate

>  <Synonyms> (2,836)
GT4P, HPN-100M, Ravicti

>  <Target> (2,836)
Sigma Receptor

>  <Form> (2,836)
Free Base

>  <CAS> (2,836)
611168-24-2

>  <URL> (2,836)
http://www.selleckchem.com/products/glycerol-phenylbutyrate.html

$$$$

csChFnd80/04182514562D

 16 19  0  0  0  0  0  0  0  0999 V2000
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    0.9082    2.6136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  2 13  2  0  0  0  0
  2 15  1  0  0  0  0
  3 14  2  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
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 13 14  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
>  <Mol_ID> (2,837)
2842

>  <Formula> (2,837)
C13H13N3

>  <MolWeight> (2,837)
211.26242

>  <Cat> (2,837)
S6985

>  <Name> (2,837)
Varenicline

>  <Synonyms> (2,837)
Chantix, Champix,CP 526555

>  <Target> (2,837)
AChR

>  <Form> (2,837)
Free Base

>  <CAS> (2,837)
249296-44-4

>  <URL> (2,837)
http://www.selleckchem.com/products/varenicline.html

$$$$

csChFnd80/04182514562D

 34 37  0  0  0  0  0  0  0  0999 V2000
   12.1373    3.6091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4160    4.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4268    5.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2120    6.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0019    5.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0066    4.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2074    7.8156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9926    8.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7825    7.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7592    6.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1373    2.2144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0407    3.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5510    5.7427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.9419    4.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4200    3.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5650    2.2680    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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   15.8324    4.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3314    1.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9684    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 17  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 12 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 12  1  0  0  0  0
 12 30  1  0  0  0  0
  2 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 12  1  0  0  0  0
 11 33  1  0  0  0  0
M  END
>  <Mol_ID> (2,838)
2843

>  <Formula> (2,838)
C26H26ClN3O4

>  <MolWeight> (2,838)
479.95534

>  <Cat> (2,838)
S7647

>  <Name> (2,838)
Lucitanib (E3810) hydrochloride

>  <Synonyms> (2,838)
AL3810

>  <Target> (2,838)
FGFR,VEGFR

>  <Form> (2,838)
Hydrochloride

>  <CAS> (2,838)
1058137-23-7

>  <URL> (2,838)
http://www.selleckchem.com/products/lucitanib.html

$$$$

csChFnd80/04182514562D

 20 19  0  0  0  0  0  0  0  0999 V2000
    6.7769    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
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    3.6496    1.7292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5756    3.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9899    1.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0745    1.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2684    4.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
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  4 13  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,839)
2844

>  <Formula> (2,839)
C16H27ClN2O

>  <MolWeight> (2,839)
298.85138

>  <Cat> (2,839)
S7848

>  <Name> (2,839)
QX-314 chloride

>  <Synonyms> (2,839)
N/A

>  <Target> (2,839)
Sodium Channel,TRP Channel

>  <Form> (2,839)
Chloride

>  <CAS> (2,839)
5369-03-9

>  <URL> (2,839)
http://www.selleckchem.com/products/qx-314-chloride.html

$$$$

csChFnd80/04182514562D

 29 32  0  0  0  0  0  0  0  0999 V2000
    0.7000    4.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.4641    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8000    3.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8000    5.6765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8114    8.1920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1492    8.6047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3059    7.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3924    6.4389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 13 17  2  0  0  0  0
 12 14  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 10 20  1  0  0  0  0
 11 18  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 24 27  1  1  0  0  0
 19 23  1  0  0  0  0
  6 16  1  0  0  0  0
  2  6  1  1  0  0  0
M  END
>  <Mol_ID> (2,840)
2845

>  <Formula> (2,840)
C18H19F2N5O4

>  <MolWeight> (2,840)
407.3713664

>  <Cat> (2,840)
S8668

>  <Name> (2,840)
Inavolisib (GDC-0077)

>  <Synonyms> (2,840)
RG6114, RO-7113755

>  <Target> (2,840)
PI3K

>  <Form> (2,840)
Free Base

>  <CAS> (2,840)
2060571-02-8

>  <URL> (2,840)
http://www.selleckchem.com/products/gdc-0077.html

$$$$

csChFnd80/04182514562D

 32 35  0  0  0  0  0  0  0  0999 V2000
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>  <Formula> (2,841)
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>  <MolWeight> (2,841)
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>  <Cat> (2,841)
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>  <Name> (2,841)
CC-90009

>  <Synonyms> (2,841)
N/A

>  <Target> (2,841)
E3 Ligase

>  <Form> (2,841)
Free Base

>  <CAS> (2,841)
1860875-51-9

>  <URL> (2,841)
http://www.selleckchem.com/products/cc-90009.html

$$$$

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>  <Mol_ID> (2,842)
2847

>  <Formula> (2,842)
C31H30FN5O4

>  <MolWeight> (2,842)
555.5994032

>  <Cat> (2,842)
S9851

>  <Name> (2,842)
Danuglipron (PF-06882961)

>  <Synonyms> (2,842)
N/A

>  <Target> (2,842)
Glucagon Receptor

>  <Form> (2,842)
Free Base

>  <CAS> (2,842)
2230198-02-2

>  <URL> (2,842)
http://www.selleckchem.com/products/pf-06882961.html

$$$$

csChFnd80/04182514562D

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>  <Mol_ID> (2,843)
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>  <Formula> (2,843)
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>  <MolWeight> (2,843)
444.52882

>  <Cat> (2,843)
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>  <Name> (2,843)
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>  <Synonyms> (2,843)
N/A

>  <Target> (2,843)
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>  <Form> (2,843)
Free Base

>  <CAS> (2,843)
2499663-01-1

>  <URL> (2,843)
http://www.selleckchem.com/products/stm2457.html

$$$$

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306959-01-3

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70132-50-2

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1970972-74-7

>  <URL> (2,847)
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    1.4000   14.4791    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    0.8585    9.1002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0711   11.2002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7084   14.7003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1334    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4960   11.2002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7084    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9209    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3458    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4960    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2835    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4960   15.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0711   16.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4960   16.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2835   17.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1334   13.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3458   12.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 24  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 30  1  0  0  0  0
  6 36  1  0  0  0  0
  7 27  1  0  0  0  0
  8 29  2  0  0  0  0
  9 30  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 17  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 18  1  0  0  0  0
 21 12  1  1  0  0  0
 12 29  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 17 19  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 22  1  0  0  0  0
 21 30  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  2  0  0  0  0
 24 28  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 25 29  1  0  0  0  0
 26 31  2  0  0  0  0
 26 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  2  0  0  0  0
 34 35  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
>  <Mol_ID> (2,849)
2854

>  <Formula> (2,849)
C25H33Cl4N3O5

>  <MolWeight> (2,849)
597.35862

>  <Cat> (2,849)
E0314

>  <Name> (2,849)
JTE-607 Dihydrochloride

>  <Synonyms> (2,849)
N/A

>  <Target> (2,849)
Interleukins,TNF-alpha

>  <Form> (2,849)
Dihydrochloride

>  <CAS> (2,849)
188791-09-5

>  <URL> (2,849)
http://www.selleckchem.com/products/jte-607-dihydrochloride.html

$$$$

csChFnd80/04182514562D

 41 44  0  0  0  0  0  0  0  0999 V2000
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    6.0622    5.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    8.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.7659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746   16.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   17.8659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   17.1659    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   14.3659    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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  6 11  2  0  0  0  0
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 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 16 19  1  6  0  0  0
  7 14  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 23 28  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
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 30 35  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 31 36  1  0  0  0  0
 33 40  1  0  0  0  0
 34 41  1  0  0  0  0
 29 30  1  0  0  0  0
 25 29  1  0  0  0  0
 22 23  1  0  0  0  0
 10 22  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
>  <Mol_ID> (2,850)
2855

>  <Formula> (2,850)
C29H35ClFN7O3

>  <MolWeight> (2,850)
584.0847032

>  <Cat> (2,850)
E0368

>  <Name> (2,850)
Sunvozertinib

>  <Synonyms> (2,850)
DZD9008

>  <Target> (2,850)
EGFR

>  <Form> (2,850)
Free Base

>  <CAS> (2,850)
2370013-49-1

>  <URL> (2,850)
http://www.selleckchem.com/products/dzd9008.html

$$$$

csChFnd80/04182514562D

 32 34  0  0  0  0  0  0  0  0999 V2000
   15.7612    6.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5487    4.1999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7612    4.8999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9736    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1861    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3983    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3983    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6108    4.8999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9736    6.9998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3364    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  1  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  1  9  2  0  0  0  0
  1 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 11 18  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 21 30  2  0  0  0  0
 25 30  1  0  0  0  0
 24 31  1  0  0  0  0
 22 32  1  0  0  0  0
 20 27  1  0  0  0  0
 19 20  1  0  0  0  0
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M  END
>  <Mol_ID> (2,851)
2856

>  <Formula> (2,851)
C19H20N8O5

>  <MolWeight> (2,851)
440.4127

>  <Cat> (2,851)
E1003

>  <Name> (2,851)
Aminopterin

>  <Synonyms> (2,851)
4-amino Folic Acid, 4-amino PGA, 4-Aminofolic acid, 4-Aminopteroylglutamic acid, Aminopteroylglutamic acid, APGA, NSC 739

>  <Target> (2,851)
DHFR

>  <Form> (2,851)
Free Base

>  <CAS> (2,851)
54-62-6

>  <URL> (2,851)
http://www.selleckchem.com/products/aminopterin.html

$$$$

csChFnd80/04182514562D

 27 28  0  0  0  0  0  0  0  0999 V2000
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    8.4868    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9115    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  2  0  0  0  0
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2857

>  <Formula> (2,852)
C19H20BrN2O4P

>  <MolWeight> (2,852)
451.250861

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S0536

>  <Name> (2,852)
Ibrolipim

>  <Synonyms> (2,852)
NO-1886

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Lipase

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Free Base

>  <CAS> (2,852)
133208-93-2

>  <URL> (2,852)
http://www.selleckchem.com/products/Ibrolipim-no-1886.html

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csChFnd80/04182514562D

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>  <Formula> (2,853)
C19H15Cl3N2O5S

>  <MolWeight> (2,853)
489.7568

>  <Cat> (2,853)
S0874

>  <Name> (2,853)
Vonafexor (EYP001)

>  <Synonyms> (2,853)
PLX007

>  <Target> (2,853)
FXR

>  <Form> (2,853)
Free Base

>  <CAS> (2,853)
1192171-69-9

>  <URL> (2,853)
http://www.selleckchem.com/products/vonafexor.html

$$$$

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2859

>  <Formula> (2,854)
C21H17F4N2O7P

>  <MolWeight> (2,854)
516.3362538

>  <Cat> (2,854)
S1335

>  <Name> (2,854)
VX-150

>  <Synonyms> (2,854)
EOS-62073

>  <Target> (2,854)
Sodium Channel

>  <Form> (2,854)
Free Base

>  <CAS> (2,854)
1793080-72-4

>  <URL> (2,854)
http://www.selleckchem.com/products/vx-150.html

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>  <Mol_ID> (2,855)
2860

>  <Formula> (2,855)
C18H27NO2

>  <MolWeight> (2,855)
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>  <Target> (2,855)
TRP Channel

>  <Form> (2,855)
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>  <CAS> (2,855)
68489-09-8

>  <URL> (2,855)
http://www.selleckchem.com/products/ws-12.html

$$$$

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2861

>  <Formula> (2,856)
C26H29N5O3S

>  <MolWeight> (2,856)
491.60516

>  <Cat> (2,856)
S6694

>  <Name> (2,856)
Grapiprant (CJ-023,423)

>  <Synonyms> (2,856)
AT-001, AAT-007, RQ-00000007, CJ-23423

>  <Target> (2,856)
Prostaglandin Receptor

>  <Form> (2,856)
Free Base

>  <CAS> (2,856)
415903-37-6

>  <URL> (2,856)
http://www.selleckchem.com/products/grapiprant-cj-023423.html

$$$$

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>  <Mol_ID> (2,857)
2862

>  <Formula> (2,857)
C27H23FN4O4S

>  <MolWeight> (2,857)
518.5593232

>  <Cat> (2,857)
S6764

>  <Name> (2,857)
Pamufetinib (TAS-115)

>  <Synonyms> (2,857)
N/A

>  <Target> (2,857)
c-Met,VEGFR

>  <Form> (2,857)
Free Base

>  <CAS> (2,857)
1190836-34-0

>  <URL> (2,857)
http://www.selleckchem.com/products/tas-115.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (2,858)
2863

>  <Formula> (2,858)
C21H31N7O

>  <MolWeight> (2,858)
397.51714

>  <Cat> (2,858)
S7371

>  <Name> (2,858)
Fadraciclib (CYC065)

>  <Synonyms> (2,858)
N/A

>  <Target> (2,858)
CDK

>  <Form> (2,858)
Free Base

>  <CAS> (2,858)
1070790-89-4

>  <URL> (2,858)
http://www.selleckchem.com/products/fadraciclib.html

$$$$

csChFnd80/04182514562D

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>  <Mol_ID> (2,859)
2864

>  <Formula> (2,859)
C19H17NO5S

>  <MolWeight> (2,859)
371.40698

>  <Cat> (2,859)
S7454

>  <Name> (2,859)
Azemiglitazone (MSDC-0602)

>  <Synonyms> (2,859)
N/A

>  <Target> (2,859)
Mitochondrial pyruvate carrier

>  <Form> (2,859)
Free Base

>  <CAS> (2,859)
1133819-87-0

>  <URL> (2,859)
http://www.selleckchem.com/products/azemiglitazone-msdc-0602.html

$$$$

csChFnd80/04182514562D

 32 35  0  0  0  0  0  0  0  0999 V2000
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2865

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>  <MolWeight> (2,860)
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   12.7936    1.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 51  1  1  6  0  0  0
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 70 77  1  6  0  0  0
M  END
>  <Mol_ID> (2,864)
2869

>  <Formula> (2,864)
C42H70O35

>  <MolWeight> (2,864)
1134.9842

>  <Cat> (2,864)
E0046

>  <Name> (2,864)
¦Â-Cyclodextrin

>  <Synonyms> (2,864)
¦Â-CD, Beta-Cyclodextrin

>  <Target> (2,864)
Others

>  <Form> (2,864)
Free Base

>  <CAS> (2,864)
7585-39-9

>  <URL> (2,864)
http://www.selleckchem.com/products/beta-cyclodextrin.html

$$$$

csChFnd80/04182514562D

 33 36  0  0  0  0  0  0  0  0999 V2000
   15.8569    4.8998    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.2195    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8567    0.6999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4319    2.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6444    2.7999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7324    6.3001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5822    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0071    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5821    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0692    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2816    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7946    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7946    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0070    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2195    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8568    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 32  2  0  0  0  0
M  END
>  <Mol_ID> (2,865)
2870

>  <Formula> (2,865)
C27H20ClN3O2

>  <MolWeight> (2,865)
453.9196

>  <Cat> (2,865)
E0047

>  <Name> (2,865)
Vodobatinib (K0706)

>  <Synonyms> (2,865)
SCO-088, SUN K706, SUN-K0706

>  <Target> (2,865)
Bcr-Abl

>  <Form> (2,865)
Free Base

>  <CAS> (2,865)
1388803-90-4

>  <URL> (2,865)
http://www.selleckchem.com/products/vodobatinib.html

$$$$

csChFnd80/04182514562D

 37 41  0  0  0  0  0  0  0  0999 V2000
   21.6829    6.2117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0469    9.7101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2791    5.5861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4290    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3846    6.2378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2548    7.6166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6407    2.0980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5052    3.4715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9459    1.5292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8354    7.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8354    6.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5991    8.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6145    5.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3846    7.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0469    8.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.6829    7.6140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4705    5.5117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8 32  1  0  0  0  0
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 13 15  1  0  0  0  0
 17 22  2  0  0  0  0
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 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 22 29  1  0  0  0  0
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 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 36  1  0  0  0  0
 35 36  2  0  0  0  0
M  END
>  <Mol_ID> (2,866)
2871

>  <Formula> (2,866)
C27H36N6O4

>  <MolWeight> (2,866)
508.61254

>  <Cat> (2,866)
E0049

>  <Name> (2,866)
Pizuglanstat (TAS-205)

>  <Synonyms> (2,866)
N/A

>  <Target> (2,866)
PGDS

>  <Form> (2,866)
Free Base

>  <CAS> (2,866)
1244967-98-3

>  <URL> (2,866)
http://www.selleckchem.com/products/pizuglanstat.html

$$$$

csChFnd80/04182514562D

 35 38  0  0  0  0  0  0  0  0999 V2000
   20.6114    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 29 30  2  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
M  END
>  <Mol_ID> (2,867)
2872

>  <Formula> (2,867)
C27H27N5O3

>  <MolWeight> (2,867)
469.53498

>  <Cat> (2,867)
E0050

>  <Name> (2,867)
Seralutinib (GB002)

>  <Synonyms> (2,867)
PK10571

>  <Target> (2,867)
PDGFR

>  <Form> (2,867)
Free Base

>  <CAS> (2,867)
1619931-27-9

>  <URL> (2,867)
http://www.selleckchem.com/products/seralutinib-pk10571.html

$$$$

csChFnd80/04182514562D

 21 21  0  0  0  0  0  0  0  0999 V2000
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 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,868)
2873

>  <Formula> (2,868)
C15H23Cl2N3O

>  <MolWeight> (2,868)
332.26862

>  <Cat> (2,868)
E0076

>  <Name> (2,868)
Simufilam dihydrochloride

>  <Synonyms> (2,868)
PTI-125 dihydrochloride

>  <Target> (2,868)
Actin

>  <Form> (2,868)
Dihydrochloride

>  <CAS> (2,868)
2480226-06-8

>  <URL> (2,868)
http://www.selleckchem.com/products/simufilam-dihydrochloride.html

$$$$

csChFnd80/04182514562D

 15 16  0  0  0  0  0  0  0  0999 V2000
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  2  7  2  0  0  0  0
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  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (2,869)
2874

>  <Formula> (2,869)
C12H10FNO

>  <MolWeight> (2,869)
203.2123032

>  <Cat> (2,869)
E0084

>  <Name> (2,869)
Fluorofenidone

>  <Synonyms> (2,869)
AKF-PD

>  <Target> (2,869)
NADPH-oxidase

>  <Form> (2,869)
Free Base

>  <CAS> (2,869)
848353-85-5

>  <URL> (2,869)
http://www.selleckchem.com/products/fluorofenidone.html

$$$$

csChFnd80/04182514562D

 33 35  0  0  0  0  0  0  0  0999 V2000
   15.8686    2.5151    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.9562    2.0026    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4438    5.3179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 32  7  1  0  0  0  0
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 20  4  1  0  0  0  0
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 24  9  1  0  0  0  0
 25  7  1  0  0  0  0
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 31 14  1  0  0  0  0
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 17  7  1  0  0  0  0
 31 33  1  6  0  0  0
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 11 16  2  0  0  0  0
 31  4  1  0  0  0  0
 19  8  1  0  0  0  0
  3 21  1  0  0  0  0
  7 24  1  0  0  0  0
  5 23  2  0  0  0  0
 16 13  1  0  0  0  0
 21 29  1  0  0  0  0
 14 27  1  0  0  0  0
 20 23  1  0  0  0  0
 30 13  1  0  0  0  0
 29 19  1  0  0  0  0
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  6 16  1  0  0  0  0
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M  END
>  <Mol_ID> (2,870)
2875

>  <Formula> (2,870)
C18H19F8N5O2

>  <MolWeight> (2,870)
489.3629856

>  <Cat> (2,870)
E0122

>  <Name> (2,870)
Gemigliptin

>  <Synonyms> (2,870)
Zemiglo, LC15-0444

>  <Target> (2,870)
DPP

>  <Form> (2,870)
Free Base

>  <CAS> (2,870)
911637-19-9

>  <URL> (2,870)
http://www.selleckchem.com/products/gemigliptin.html

$$$$

csChFnd80/04182514562D

  7  6  0  0  0  0  0  0  0  0999 V2000
    4.8498    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  2  0  0  0  0
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  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,871)
2876

>  <Formula> (2,871)
C4H10N2O

>  <MolWeight> (2,871)
102.135

>  <Cat> (2,871)
E0136

>  <Name> (2,871)
N-Nitrosodiethylamine

>  <Synonyms> (2,871)
N-Nitroso-diethylamine, NDEA, diethylnitrosamine, DEN

>  <Target> (2,871)
Others

>  <Form> (2,871)
Free Base

>  <CAS> (2,871)
55-18-5

>  <URL> (2,871)
http://www.selleckchem.com/products/n-nitrosodiethylamine.html

$$$$

csChFnd80/04182514562D

 32 35  0  0  0  0  0  0  0  0999 V2000
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 11  6  1  6  0  0  0
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M  END
>  <Mol_ID> (2,872)
2877

>  <Formula> (2,872)
C24H29ClO7

>  <MolWeight> (2,872)
464.93586

>  <Cat> (2,872)
E0141

>  <Name> (2,872)
Bexagliflozin (EGT1442)

>  <Synonyms> (2,872)
EGT-0001442, THR-1442

>  <Target> (2,872)
SGLT

>  <Form> (2,872)
Free Base

>  <CAS> (2,872)
1118567-05-7

>  <URL> (2,872)
http://www.selleckchem.com/products/bexgliflozin-egt1442.html

$$$$

csChFnd80/04182514562D

 36 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,873)
2878

>  <Formula> (2,873)
C26H44NNaO7S

>  <MolWeight> (2,873)
537.68483

>  <Cat> (2,873)
E0154

>  <Name> (2,873)
Taurocholic acid sodium salt

>  <Synonyms> (2,873)
Sodium Taurocholate, TANa

>  <Target> (2,873)
Others

>  <Form> (2,873)
Sodium salt

>  <CAS> (2,873)
145-42-6

>  <URL> (2,873)
http://www.selleckchem.com/products/taurocholic-acid-sodium-salt.html

$$$$

csChFnd80/04182514562D

 31 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,874)
2879

>  <Formula> (2,874)
C25H28ClN3O2

>  <MolWeight> (2,874)
437.96172

>  <Cat> (2,874)
S0007

>  <Name> (2,874)
RO 5028442 (RG7713)

>  <Synonyms> (2,874)
N/A

>  <Target> (2,874)
Vasopressin Receptor

>  <Form> (2,874)
free base

>  <CAS> (2,874)
920022-47-5

>  <URL> (2,874)
http://www.selleckchem.com/products/ro-5028442-rg7713.html

$$$$

csChFnd80/04182514562D

 32 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,875)
2880

>  <Formula> (2,875)
C27H31ClN2O2

>  <MolWeight> (2,875)
451.00024

>  <Cat> (2,875)
S0009

>  <Name> (2,875)
Asimadoline hydrochloride

>  <Synonyms> (2,875)
EMD-61753 hydrochloride

>  <Target> (2,875)
Opioid Receptor

>  <Form> (2,875)
hydrochloride

>  <CAS> (2,875)
185951-07-9

>  <URL> (2,875)
http://www.selleckchem.com/products/asimadoline.html

$$$$

csChFnd80/04182514562D

 30 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,876)
2881

>  <Formula> (2,876)
C22H22N2O6

>  <MolWeight> (2,876)
410.41988

>  <Cat> (2,876)
S0017

>  <Name> (2,876)
Lu-135252

>  <Synonyms> (2,876)
Darusentan, HMR-4005

>  <Target> (2,876)
Endothelin Receptor

>  <Form> (2,876)
free base

>  <CAS> (2,876)
171714-84-4

>  <URL> (2,876)
http://www.selleckchem.com/products/lu-135252.html

$$$$

csChFnd80/04182514562D

 36 41  0  0  0  0  0  0  0  0999 V2000
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 14 18  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
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 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (2,881)
2886

>  <Formula> (2,881)
C19H16KNO5S

>  <MolWeight> (2,881)
409.49734

>  <Cat> (2,881)
S9951

>  <Name> (2,881)
MSDC-0602K Potassium

>  <Synonyms> (2,881)
N/A

>  <Target> (2,881)
Mitochondrial pyruvate carrier

>  <Form> (2,881)
potassium salt

>  <CAS> (2,881)
1314533-27-1

>  <URL> (2,881)
http://www.selleckchem.com/products/msdc-0602k-potassium.html

$$$$

csChFnd80/04182514562D

 26 28  0  0  0  0  0  0  0  0999 V2000
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    3.6372    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0621    5.5999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  1  0  0  0  0
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  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  8  9  1  0  0  0  0
 10 19  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 21 22  2  0  0  0  0
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 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (2,882)
2887

>  <Formula> (2,882)
C21H22N2O3

>  <MolWeight> (2,882)
350.41098

>  <Cat> (2,882)
S9963

>  <Name> (2,882)
paquinimod

>  <Synonyms> (2,882)
ABR 25757

>  <Target> (2,882)
COVID-19,SARS-CoV

>  <Form> (2,882)
free base

>  <CAS> (2,882)
248282-01-1

>  <URL> (2,882)
http://www.selleckchem.com/products/paquinimod.html

$$$$

csChFnd80/04182514562D

 41 45  0  0  0  0  0  0  0  0999 V2000
    3.6331    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    7.6879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  4  7  1  0  0  0  0
  2  8  1  0  0  0  0
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 28 29  2  0  0  0  0
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 27 34  1  0  0  0  0
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 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 35  1  0  0  0  0
 38 41  1  0  0  0  0
M  END
>  <Mol_ID> (2,883)
2888

>  <Formula> (2,883)
C29H29F3N8O

>  <MolWeight> (2,883)
562.5887696

>  <Cat> (2,883)
S9973

>  <Name> (2,883)
Flumatinib (HH-GV-678)

>  <Synonyms> (2,883)
HH-GV678

>  <Target> (2,883)
Bcr-Abl,c-Kit,PDGFR

>  <Form> (2,883)
free base

>  <CAS> (2,883)
895519-90-1

>  <URL> (2,883)
http://www.selleckchem.com/products/flumatinib-hh-gv-678.html

$$$$

csChFnd80/04182514562D

 29 30  0  0  0  0  0  0  0  0999 V2000
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  4  5  1  0  0  0  0
 21  4  1  1  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
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  6  9  1  0  0  0  0
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 11 12  1  0  0  0  0
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 18 29  1  1  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
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 23 24  1  0  0  0  0
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 26 28  2  0  0  0  0
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M  END
>  <Mol_ID> (2,884)
2889

>  <Formula> (2,884)
C18H26FN3O6

>  <MolWeight> (2,884)
399.4139432

>  <Cat> (2,884)
E0097

>  <Name> (2,884)
Mericitabine

>  <Synonyms> (2,884)
RG 7128, R-7128, PSI 6130 diisobutyrate

>  <Target> (2,884)
HCV Protease

>  <Form> (2,884)
free base

>  <CAS> (2,884)
940908-79-2

>  <URL> (2,884)
http://www.selleckchem.com/products/mericitabine.html

$$$$

csChFnd80/04182514562D

 27 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,885)
2890

>  <Formula> (2,885)
C20H22N4O3

>  <MolWeight> (2,885)
366.41368

>  <Cat> (2,885)
E0101

>  <Name> (2,885)
AZD-6280

>  <Target> (2,885)
GABA Receptor

>  <Form> (2,885)
free base

>  <CAS> (2,885)
942436-93-3

>  <URL> (2,885)
http://www.selleckchem.com/products/azd-6280.html

$$$$

csChFnd80/04182514562D

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>  <Mol_ID> (2,886)
2891

>  <Formula> (2,886)
C22H25N3

>  <MolWeight> (2,886)
331.454

>  <Cat> (2,886)
E0104

>  <Name> (2,886)
Centhaquin

>  <Synonyms> (2,886)
Centhaquine, PMZ-2010

>  <Target> (2,886)
Others

>  <Form> (2,886)
free base

>  <CAS> (2,886)
57961-90-7

>  <URL> (2,886)
http://www.selleckchem.com/products/centhaquin.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (2,887)
2892

>  <Formula> (2,887)
C11H11NO4S

>  <MolWeight> (2,887)
253.27434

>  <Cat> (2,887)
E0117

>  <Name> (2,887)
Deferitrin

>  <Synonyms> (2,887)
GT-56-252

>  <Target> (2,887)
Others

>  <Form> (2,887)
free base

>  <CAS> (2,887)
239101-33-8

>  <URL> (2,887)
http://www.selleckchem.com/products/deferitrin.html

$$$$

csChFnd80/04182514562D

 22 23  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,888)
2893

>  <Formula> (2,888)
C15H20Cl2N2O3

>  <MolWeight> (2,888)
347.2369

>  <Cat> (2,888)
E0125

>  <Name> (2,888)
Raclopride

>  <Target> (2,888)
Dopamine Receptor

>  <Form> (2,888)
free base

>  <CAS> (2,888)
84225-95-6

>  <URL> (2,888)
http://www.selleckchem.com/products/raclopride.html

$$$$

csChFnd80/04182514562D

 24 22  0  0  0  0  0  0  0  0999 V2000
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2894

>  <Formula> (2,889)
C12H24O12

>  <MolWeight> (2,889)
360.31176

>  <Cat> (2,889)
E0190

>  <Name> (2,889)
Invert sugar

>  <Synonyms> (2,889)
N/A

>  <Target> (2,889)
Others

>  <Form> (2,889)
free base

>  <CAS> (2,889)
8013-17-0

>  <URL> (2,889)
http://www.selleckchem.com/products/invert-sugar.html

$$$$

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    4.8496    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    5.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  4  2  0  0  0  0
  7  5  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 18 25  1  6  0  0  0
 14 26  1  6  0  0  0
  1 11  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
 10 29  1  0  0  0  0
  1 30  1  6  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 31 34  1  0  0  0  0
  9 34  1  0  0  0  0
M  END
>  <Mol_ID> (2,890)
2895

>  <Formula> (2,890)
C31H52O3

>  <MolWeight> (2,890)
472.74278

>  <Cat> (2,890)
E0191

>  <Name> (2,890)
DL-¦Á-tocopherol acetate

>  <Synonyms> (2,890)
DL-Alpha-tocopherol acetate, Vitamin E acetate

>  <Target> (2,890)
Others

>  <Form> (2,890)
free base

>  <CAS> (2,890)
52225-20-4

>  <URL> (2,890)
http://www.selleckchem.com/products/dl-alpha-tocopherol-acetate.html

$$$$

csChFnd80/04182514562D

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  2 35  1  0  0  0  0
 27 36  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
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 37 41  1  0  0  0  0
 38 42  1  0  0  0  0
 42 43  2  0  0  0  0
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M  END
>  <Mol_ID> (2,891)
2896

>  <Formula> (2,891)
C32H34Cl2O9

>  <MolWeight> (2,891)
633.51296

>  <Cat> (2,891)
E0193

>  <Name> (2,891)
Mometasone Furoate Hydrate

>  <Synonyms> (2,891)
SCH 32088 hydrate

>  <Target> (2,891)
Immunology & Inflammation related

>  <Form> (2,891)
Monohydrate

>  <CAS> (2,891)
141646-00-6

>  <URL> (2,891)
http://www.selleckchem.com/products/mometasone-furoate-hydrate.html

$$$$

csChFnd80/04182514562D

 11 10  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.4002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  3  2  1  6  0  0  0
  7  4  1  6  0  0  0
  1  8  1  1  0  0  0
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  3 11  1  0  0  0  0
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M  END
>  <Mol_ID> (2,892)
2897

>  <Formula> (2,892)
C6H12O5

>  <MolWeight> (2,892)
164.15648

>  <Cat> (2,892)
E0245

>  <Name> (2,892)
Rhamnose

>  <Synonyms> (2,892)
L-Rhamnose

>  <Target> (2,892)
Others

>  <Form> (2,892)
free base

>  <CAS> (2,892)
3615-41-6

>  <URL> (2,892)
http://www.selleckchem.com/products/rhamnose.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (2,893)
2898

>  <Formula> (2,893)
C13H16F3NO2

>  <MolWeight> (2,893)
275.2668496

>  <Cat> (2,893)
S0026

>  <Name> (2,893)
GET-73

>  <Synonyms> (2,893)
Gamma hydroxybutyric acid analogue, GET 73, GHB analogue

>  <Target> (2,893)
Others

>  <Form> (2,893)
free base

>  <CAS> (2,893)
202402-01-5

>  <URL> (2,893)
http://www.selleckchem.com/products/get-73.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (2,894)
2899

>  <Formula> (2,894)
C24H22N4O5S

>  <MolWeight> (2,894)
478.52028

>  <Cat> (2,894)
S0111

>  <Name> (2,894)
Taprenepag

>  <Synonyms> (2,894)
CP-544326

>  <Target> (2,894)
Prostaglandin Receptor

>  <Form> (2,894)
free base

>  <CAS> (2,894)
752187-80-7

>  <URL> (2,894)
http://www.selleckchem.com/products/cp544326.html

$$$$

csChFnd80/04182514562D

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  1  9  1  0  0  0  0
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 19 20  1  0  0  0  0
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 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
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 31 32  1  0  0  0  0
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 12 13  1  0  0  0  0
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  5 10  1  0  0  0  0
  9 35  1  0  0  0  0
M  END
>  <Mol_ID> (2,895)
2900

>  <Formula> (2,895)
C26H24N4O5

>  <MolWeight> (2,895)
472.49256

>  <Cat> (2,895)
S0190

>  <Name> (2,895)
Lotamilast (RVT-501)

>  <Synonyms> (2,895)
E6005

>  <Target> (2,895)
PDE

>  <Form> (2,895)
free base

>  <CAS> (2,895)
947620-48-6

>  <URL> (2,895)
http://www.selleckchem.com/products/e6005.html

$$$$

csChFnd80/04182514562D

 23 24  0  0  0  0  0  0  0  0999 V2000
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  1  3  1  0  0  0  0
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  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
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  8 13  2  0  0  0  0
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 12 15  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
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 19 21  2  0  0  0  0
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M  END
>  <Mol_ID> (2,896)
2901

>  <Formula> (2,896)
C18H23ClN2O2

>  <MolWeight> (2,896)
334.84042

>  <Cat> (2,896)
S0282

>  <Name> (2,896)
YL 0919

>  <Synonyms> (2,896)
N/A

>  <Target> (2,896)
5-HT Receptor,5-HT Receptor

>  <Form> (2,896)
hydrochloride

>  <CAS> (2,896)
1339058-04-6

>  <URL> (2,896)
http://www.selleckchem.com/products/yl-0919.html

$$$$

csChFnd80/04182514562D

 21 21  0  0  0  0  0  0  0  0999 V2000
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  5 14  1  0  0  0  0
  3 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
  9 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,897)
2902

>  <Formula> (2,897)
C11H15N3O5S2

>  <MolWeight> (2,897)
333.3839

>  <Cat> (2,897)
S0312

>  <Name> (2,897)
Rimeporide

>  <Synonyms> (2,897)
EMD-87580

>  <Target> (2,897)
Sodium Channel

>  <Form> (2,897)
free base

>  <CAS> (2,897)
187870-78-6

>  <URL> (2,897)
http://www.selleckchem.com/products/rimeporide.html

$$$$

csChFnd80/04182514562D

 29 30  0  0  0  0  0  0  0  0999 V2000
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 25 27  2  0  0  0  0
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 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (2,898)
2903

>  <Formula> (2,898)
C24H32ClNO3

>  <MolWeight> (2,898)
417.96878

>  <Cat> (2,898)
S0318

>  <Name> (2,898)
Ansofaxine hydrochloride

>  <Synonyms> (2,898)
LY03005, LPM570065

>  <Target> (2,898)
5-HT Receptor,Dopamine Receptor

>  <Form> (2,898)
hydrochloride

>  <CAS> (2,898)
916918-84-8

>  <URL> (2,898)
http://www.selleckchem.com/products/ansofaxine-hydrochloride.html

$$$$

csChFnd80/04182514562D

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  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  2  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  2  0  0  0  0
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M  END
>  <Mol_ID> (2,899)
2904

>  <Formula> (2,899)
C11H15Cl2N5

>  <MolWeight> (2,899)
288.1763

>  <Cat> (2,899)
S0320

>  <Name> (2,899)
Cycloguanil hydrochloride

>  <Target> (2,899)
Anti-infection

>  <Form> (2,899)
hydrochloride

>  <CAS> (2,899)
152-53-4

>  <URL> (2,899)
http://www.selleckchem.com/products/cycloguanil-hydrochloride.html

$$$$

csChFnd80/04182514562D

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  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
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M  END
>  <Mol_ID> (2,900)
2905

>  <Formula> (2,900)
C9H8N2O

>  <MolWeight> (2,900)
160.17262

>  <Cat> (2,900)
S0388

>  <Name> (2,900)
SD169

>  <Synonyms> (2,900)
5-Carbamoylindole

>  <Target> (2,900)
p38 MAPK

>  <Form> (2,900)
free base

>  <CAS> (2,900)
1670-87-7

>  <URL> (2,900)
http://www.selleckchem.com/products/sd169.html

$$$$

csChFnd80/04182514562D

 24 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,901)
2906

>  <Formula> (2,901)
C19H15NO3S

>  <MolWeight> (2,901)
337.3923

>  <Cat> (2,901)
S0418

>  <Name> (2,901)
Ezutromid

>  <Synonyms> (2,901)
SMT C1100, BMN 195, VOX-C1100

>  <Target> (2,901)
P450 (e.g. CYP17)

>  <Form> (2,901)
free base

>  <CAS> (2,901)
945531-77-1

>  <URL> (2,901)
http://www.selleckchem.com/products/ezutromid.html

$$$$

csChFnd80/04182514562D

 35 39  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,902)
2907

>  <Formula> (2,902)
C32H32N2O

>  <MolWeight> (2,902)
460.60928

>  <Cat> (2,902)
S0452

>  <Name> (2,902)
NP118809

>  <Synonyms> (2,902)
39-1B4

>  <Target> (2,902)
Calcium Channel

>  <Form> (2,902)
free base

>  <CAS> (2,902)
41332-24-5

>  <URL> (2,902)
http://www.selleckchem.com/products/np118809.html

$$$$

csChFnd80/04182514562D

 23 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,903)
2908

>  <Formula> (2,903)
C14H9Cl2F3N2O2

>  <MolWeight> (2,903)
365.1346696

>  <Cat> (2,903)
S0518

>  <Name> (2,903)
NS 1738

>  <Synonyms> (2,903)
NSC 213859

>  <Target> (2,903)
AChR

>  <Form> (2,903)
free base

>  <CAS> (2,903)
501684-93-1

>  <URL> (2,903)
http://www.selleckchem.com/products/ns-1738.html

$$$$

csChFnd80/04182514562D

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>  <Mol_ID> (2,904)
2909

>  <Formula> (2,904)
C14H17FN2O2

>  <MolWeight> (2,904)
264.2953832

>  <Cat> (2,904)
S0535

>  <Name> (2,904)
FK962

>  <Synonyms> (2,904)
N/A

>  <Target> (2,904)
Calcium Channel,SSTR

>  <Form> (2,904)
free base

>  <CAS> (2,904)
283167-06-6

>  <URL> (2,904)
http://www.selleckchem.com/products/fk962.html

$$$$

csChFnd80/04182514562D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  8  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 18  2  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,905)
2910

>  <Formula> (2,905)
C13H14N2O3

>  <MolWeight> (2,905)
246.26186

>  <Cat> (2,905)
S0730

>  <Name> (2,905)
(Rac)-Antineoplaston A10

>  <Synonyms> (2,905)
N/A

>  <Target> (2,905)
Ras

>  <Form> (2,905)
free base

>  <CAS> (2,905)
77658-84-5

>  <URL> (2,905)
http://www.selleckchem.com/products/-rac--antineoplaston-a10.html

$$$$

csChFnd80/04182514562D

 26 28  0  0  0  0  0  0  0  0999 V2000
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    3.7215    5.7088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2663    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9752    0.9367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 11 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 13 16  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 20 25  2  0  0  0  0
 23 26  1  0  0  0  0
 15 20  1  0  0  0  0
  4 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,906)
2911

>  <Formula> (2,906)
C16H11ClF3N3O2S

>  <MolWeight> (2,906)
401.7906496

>  <Cat> (2,906)
S0762

>  <Name> (2,906)
SC 236

>  <Synonyms> (2,906)
N/A

>  <Target> (2,906)
COX

>  <Form> (2,906)
free base

>  <CAS> (2,906)
170569-86-5

>  <URL> (2,906)
http://www.selleckchem.com/products/sc-236.html

$$$$

csChFnd80/04182514562D

 34 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9348    4.8516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2195    6.9709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0621    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9511    6.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9511    9.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 33  2  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 22  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  4 23  1  0  0  0  0
  5 22  1  0  0  0  0
  5 27  2  0  0  0  0
  6 22  2  0  0  0  0
  6 29  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 24  3  0  0  0  0
  9 10  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 16 24  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 25 31  1  0  0  0  0
 26 32  2  0  0  0  0
 27 30  1  0  0  0  0
 28 31  2  0  0  0  0
 28 32  1  0  0  0  0
 29 30  2  0  0  0  0
 29 34  1  0  0  0  0
 30 33  1  0  0  0  0
M  END
>  <Mol_ID> (2,907)
2912

>  <Formula> (2,907)
C24H28N8O2

>  <MolWeight> (2,907)
460.53152

>  <Cat> (2,907)
S0871

>  <Name> (2,907)
Gusacitinib (ASN-002)

>  <Synonyms> (2,907)
N/A

>  <Target> (2,907)
JAK,Syk

>  <Form> (2,907)
free base

>  <CAS> (2,907)
1425381-60-7

>  <URL> (2,907)
http://www.selleckchem.com/products/gusacitinib.html

$$$$

csChFnd80/04182514562D

 21 22  0  0  0  0  0  0  0  0999 V2000
    2.1682    3.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1682    1.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3860    3.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7910    3.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3860    0.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6095    3.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6646    3.7561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8598    3.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,908)
2913

>  <Formula> (2,908)
C15H15ClN4O

>  <MolWeight> (2,908)
302.7588

>  <Cat> (2,908)
S0893

>  <Name> (2,908)
SB-200646A

>  <Synonyms> (2,908)
N/A

>  <Target> (2,908)
5-HT Receptor

>  <Form> (2,908)
hydrochloride

>  <CAS> (2,908)
143797-62-0

>  <URL> (2,908)
http://www.selleckchem.com/products/sb-200646a.html

$$$$

csChFnd80/04182514562D

 40 44  0  0  0  0  0  0  0  0999 V2000
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    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   15.3322    0.5622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8285    2.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.8285    4.2000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   14.0449    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1703    8.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5352    8.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2533    7.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
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 10 15  1  0  0  0  0
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  9 13  1  0  0  0  0
 17 18  1  0  0  0  0
  6 17  1  0  0  0  0
  3 19  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 21 27  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 28 31  2  0  0  0  0
 29 22  2  0  0  0  0
 30 23  2  0  0  0  0
 25 32  2  0  0  0  0
 24 33  1  0  0  0  0
 26 34  1  0  0  0  0
 26 35  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 36 40  1  0  0  0  0
 21 36  1  0  0  0  0
 20 28  1  0  0  0  0
  5 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,909)
2914

>  <Formula> (2,909)
C27H34F3N7O3

>  <MolWeight> (2,909)
561.5991696

>  <Cat> (2,909)
S1239

>  <Name> (2,909)
TAK-960

>  <Target> (2,909)
PLK

>  <Form> (2,909)
free base

>  <CAS> (2,909)
1137868-52-0

>  <URL> (2,909)
http://www.selleckchem.com/products/tak-960.html

$$$$

csChFnd80/04182514562D

 24 26  0  0  0  0  0  0  0  0999 V2000
   13.3252    3.5405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1102    2.8424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8992    3.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6882    2.8424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4771    3.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.8424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0551    3.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441    2.8424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0551    4.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4220    2.8424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    3.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7686    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8475    3.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3747    2.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0800    0.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0800    2.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1048    3.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6111    0.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,910)
2915

>  <Formula> (2,910)
C22H38N2

>  <MolWeight> (2,910)
330.55052

>  <Cat> (2,910)
S1265

>  <Name> (2,910)
SQ109

>  <Target> (2,910)
Parasite

>  <Form> (2,910)
free base

>  <CAS> (2,910)
502487-67-4

>  <URL> (2,910)
http://www.selleckchem.com/products/sq109.html

$$$$

csChFnd80/04182514562D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4857    9.8324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7319    4.3729    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6372    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0967    4.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7319    1.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7041    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0967    1.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4203    5.7378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0825    6.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4466    6.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7710    7.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    8.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7972    8.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3 14  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,911)
2916

>  <Formula> (2,911)
C16H16ClNO3

>  <MolWeight> (2,911)
305.75614

>  <Cat> (2,911)
S2089

>  <Name> (2,911)
Fenoldopam

>  <Synonyms> (2,911)
SKF 82526

>  <Target> (2,911)
Dopamine Receptor

>  <Form> (2,911)
free base

>  <CAS> (2,911)
67227-56-9

>  <URL> (2,911)
http://www.selleckchem.com/products/fenoldopam-corlopam.html

$$$$

csChFnd80/04182514562D

 20 20  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    0.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    2.0999    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    4.1999    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.4868    5.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    3.4999    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
  8 12  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  9 16  1  0  0  0  0
  5  6  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,912)
2917

>  <Formula> (2,912)
C11H11F3N2O4

>  <MolWeight> (2,912)
292.2112496

>  <Cat> (2,912)
S2174

>  <Name> (2,912)
Hydroxyflutamide (Hydroxyniphtholide)

>  <Synonyms> (2,912)
Hydroxy-flutamide, SCH-16423

>  <Target> (2,912)
Adrenergic Receptor

>  <Form> (2,912)
free base

>  <CAS> (2,912)
52806-53-8

>  <URL> (2,912)
http://www.selleckchem.com/products/hydroxyflutamide-sch-16423-hydroxyniphtholide.html

$$$$

csChFnd80/04182514562D

 29 29  0  0  0  0  0  0  0  0999 V2000
   32.8241    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.0365    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8241    4.8999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.0365    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9123    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6998    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4874    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6116    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6116    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3993    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3993    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1868    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1868    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5495    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.5495    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3372    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.1247    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1247    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2750    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0626    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2750    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8502    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0626    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8502    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   19.2895    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   19.2895    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
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 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,913)
2918

>  <Formula> (2,913)
C23H34Cl2N2O2

>  <MolWeight> (2,913)
441.43426

>  <Cat> (2,913)
S2917

>  <Name> (2,913)
Cutamesine Dihydrochloride

>  <Synonyms> (2,913)
SA4503 dihydrochloride, AGY94806 dihydrochloride

>  <Target> (2,913)
Sigma Receptor

>  <Form> (2,913)
Dihydrochloride

>  <CAS> (2,913)
165377-44-6

>  <URL> (2,913)
http://www.selleckchem.com/products/sa-4503.html

$$$$

csChFnd80/04182514562D

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.2125    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6376    2.1001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    2.1001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2750    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6998    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6998    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2750    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9124    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1249    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9124    0.6999    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1249    2.7999    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 11 12  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 16 20  1  0  0  0  0
 13 14  1  0  0  0  0
 11 13  1  0  0  0  0
 10 11  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,914)
2919

>  <Formula> (2,914)
C15H11F3N2O3

>  <MolWeight> (2,914)
324.2546496

>  <Cat> (2,914)
S2955

>  <Name> (2,914)
NS1652

>  <Synonyms> (2,914)
N/A

>  <Target> (2,914)
Chloride Channel,VRAC

>  <Form> (2,914)
free base

>  <CAS> (2,914)
1566-81-0

>  <URL> (2,914)
http://www.selleckchem.com/products/ns1652.html

$$$$

csChFnd80/04182514562D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    2.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5791    3.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    4.7699    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9791    3.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6791    2.4247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6791    4.8496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4671    5.2706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3947    4.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0790    4.8496    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8601    6.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8572    7.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7561    7.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    6.4371    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    6.6791    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1  9  2  0  0  0  0
  2  6  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  4 10  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 13 20  1  0  0  0  0
 15 12  1  6  0  0  0
  9 21  1  0  0  0  0
 15 22  1  1  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,915)
2920

>  <Formula> (2,915)
C16H18Cl2N2OS

>  <MolWeight> (2,915)
357.29792

>  <Cat> (2,915)
S2957

>  <Name> (2,915)
Encenicline (EVP-6124) hydrochloride

>  <Synonyms> (2,915)
N/A

>  <Target> (2,915)
AChR

>  <Form> (2,915)
hydrochloride

>  <CAS> (2,915)
550999-74-1

>  <URL> (2,915)
http://www.selleckchem.com/products/encenicline-hydrochloride.html

$$$$

csChFnd80/04182514562D

 22 23  0  0  0  0  0  0  0  0999 V2000
    6.0621    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9025    2.7422    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
  4 11  1  0  0  0  0
  2 12  1  0  0  0  0
 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 20 21  1  0  0  0  0
 17 20  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (2,916)
2921

>  <Formula> (2,916)
C17H18ClN3O

>  <MolWeight> (2,916)
315.79732

>  <Cat> (2,916)
S3374

>  <Name> (2,916)
Verubulin hydrochloride

>  <Synonyms> (2,916)
MPC 6827 hydrochloride

>  <Target> (2,916)
Microtubule Associated

>  <Form> (2,916)
hydrochloride

>  <CAS> (2,916)
917369-31-4

>  <URL> (2,916)
http://www.selleckchem.com/products/verubulin-hydrochloride.html

$$$$

csChFnd80/04182514562D

 11 12  0  0  0  0  0  0  0  0999 V2000
    4.9687    2.5325    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    5.7916    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9687    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4013    3.8639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  6  4  2  0  0  0  0
  1 10  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,917)
2922

>  <Formula> (2,917)
C7H6BClO2

>  <MolWeight> (2,917)
168.38534

>  <Cat> (2,917)
S3532

>  <Name> (2,917)
AN-2718

>  <Synonyms> (2,917)
N/A

>  <Target> (2,917)
Fungal

>  <Form> (2,917)
free base

>  <CAS> (2,917)
174672-06-1

>  <URL> (2,917)
http://www.selleckchem.com/products/an-2718.html

$$$$

csChFnd80/04182514562D

 27 30  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1234    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5271    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0621    2.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8271    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5691    4.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    1.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    1.4272    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6993    3.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.5271    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   11.1234    0.0000    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   12.3359    0.7000    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   12.3359    2.1000    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3 18  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  1  0  0  0
  4  8  1  0  0  0  0
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  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 15  1  0  0  0  0
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 13 18  1  0  0  0  0
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 16 20  1  0  0  0  0
 17 20  2  0  0  0  0
M  ISO  1  21   2
M  ISO  1  22   2
M  ISO  1  23   2
M  ISO  1  24   2
M  ISO  1  25   2
M  ISO  1  26   2
M  END
>  <Mol_ID> (2,918)
2923

>  <Formula> (2,918)
C18H19D6NO

>  <MolWeight> (2,918)
277.434170668

>  <Cat> (2,918)
S3535

>  <Name> (2,918)
Deudextromethorphan (AVP-786)

>  <Synonyms> (2,918)
N/A

>  <Target> (2,918)
NMDAR

>  <Form> (2,918)
free base

>  <CAS> (2,918)
1079043-55-2

>  <URL> (2,918)
http://www.selleckchem.com/products/deudextromethorphan-avp-786.html

$$$$

csChFnd80/04182514562D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.4250    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0042    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2125    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.4042    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  3  1  0  0  0  0
  7  4  1  0  0  0  0
  5 10  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  6 11  1  0  0  0  0
 14 15  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
>  <Mol_ID> (2,919)
2924

>  <Formula> (2,919)
C5H4N6O3S

>  <MolWeight> (2,919)
228.18866

>  <Cat> (2,919)
S3553

>  <Name> (2,919)
Riamilovir

>  <Synonyms> (2,919)
Triazavirin

>  <Target> (2,919)
Antiviral,COVID-19,SARS-CoV

>  <Form> (2,919)
free base

>  <CAS> (2,919)
123606-06-4

>  <URL> (2,919)
http://www.selleckchem.com/products/riamilovir.html

$$$$

csChFnd80/04182514562D

 45 50  0  0  0  0  0  0  0  0999 V2000
    8.4871   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,920)
2925

>  <Formula> (2,920)
C32H38N2O8

>  <MolWeight> (2,920)
578.65272

>  <Cat> (2,920)
S3562

>  <Name> (2,920)
Deserpidine

>  <Synonyms> (2,920)
Harmonyl

>  <Target> (2,920)
ACE

>  <Form> (2,920)
free base

>  <CAS> (2,920)
131-01-1

>  <URL> (2,920)
http://www.selleckchem.com/products/deserpidine.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (2,921)
2926

>  <Formula> (2,921)
C26H39Cl2N5O5S

>  <MolWeight> (2,921)
604.58936

>  <Cat> (2,921)
S5894

>  <Name> (2,921)
Mirodenafil Dihydrochloride

>  <Synonyms> (2,921)
SK-3530 dihydrochloride

>  <Target> (2,921)
PDE

>  <Form> (2,921)
Dihydrochloride

>  <CAS> (2,921)
862189-96-6

>  <URL> (2,921)
http://www.selleckchem.com/products/mirodenafil-dihydrochloride.html

$$$$

csChFnd80/04182514562D

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A   57
.
M  END
>  <Mol_ID> (2,922)
2927

>  <Formula> (2,922)
C35H36F2N8O9RS2

>  <MolWeight> (2,922)
814.8353464

>  <Cat> (2,922)
S6458

>  <Name> (2,922)
Isavuconazonium sulfate

>  <Synonyms> (2,922)
BAL8557-002

>  <Target> (2,922)
Anti-infection

>  <Form> (2,922)
sulfate

>  <CAS> (2,922)
946075-13-4

>  <URL> (2,922)
http://www.selleckchem.com/products/isavuconazonium-sulfate.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (2,923)
2928

>  <Formula> (2,923)
C23H24N4O

>  <MolWeight> (2,923)
372.46286

>  <Cat> (2,923)
S7002

>  <Name> (2,923)
Zotiraciclib

>  <Synonyms> (2,923)
SB1317 (TG02)

>  <Target> (2,923)
FLT3,JAK

>  <Form> (2,923)
free base

>  <CAS> (2,923)
937270-47-8

>  <URL> (2,923)
http://www.selleckchem.com/products/sb1317-tg02.html

$$$$

csChFnd80/04182514562D

 30 29  0  0  0  0  0  0  0  0999 V2000
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.
M  END
>  <Mol_ID> (2,924)
2929

>  <Formula> (2,924)
C23H29NO5R

>  <MolWeight> (2,924)
399.48006

>  <Cat> (2,924)
E0376

>  <Name> (2,924)
DPPE fumarate

>  <Synonyms> (2,924)
Tesmilifene fumarate

>  <Target> (2,924)
Others

>  <Form> (2,924)
fumarate

>  <CAS> (2,924)
1185241-83-1

>  <URL> (2,924)
http://www.selleckchem.com/products/dppe-fumarate.html

$$$$

csChFnd80/04182514562D

 30 32  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,925)
2930

>  <Formula> (2,925)
C22H21ClN2O4S

>  <MolWeight> (2,925)
444.93114

>  <Cat> (2,925)
E0395

>  <Name> (2,925)
Vercirnon

>  <Synonyms> (2,925)
GSK-1605786, CCX-282, Traficet-EN

>  <Target> (2,925)
CCR

>  <Form> (2,925)
free base

>  <CAS> (2,925)
698394-73-9

>  <URL> (2,925)
http://www.selleckchem.com/products/vercirnon.html

$$$$

csChFnd80/04182514562D

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>  <Mol_ID> (2,926)
2931

>  <Formula> (2,926)
C13H7ClF2INO2

>  <MolWeight> (2,926)
409.5544564

>  <Cat> (2,926)
E0404

>  <Name> (2,926)
Zapnometinib (PD0184264)

>  <Synonyms> (2,926)
ATR-002

>  <Target> (2,926)
MEK

>  <Form> (2,926)
free base

>  <CAS> (2,926)
303175-44-2

>  <URL> (2,926)
http://www.selleckchem.com/products/zapnometinib-pd0184264.html

$$$$

csChFnd80/04182514562D

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C24H24N4

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E0408

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JP1302

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MMV006172

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Adrenergic Receptor

>  <Form> (2,927)
free base

>  <CAS> (2,927)
80259-18-3

>  <URL> (2,927)
http://www.selleckchem.com/products/mmv006172.html

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>  <MolWeight> (2,928)
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>  <Name> (2,928)
(R)-Avanafil

>  <Synonyms> (2,928)
N/A

>  <Target> (2,928)
PDE

>  <Form> (2,928)
free base

>  <CAS> (2,928)
1638497-26-3

>  <URL> (2,928)
http://www.selleckchem.com/products/r-avanafil.html

$$$$

csChFnd80/04182514562D

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(E)
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2934

>  <Formula> (2,929)
C18H20O4R

>  <MolWeight> (2,929)
300.349

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E0487

>  <Name> (2,929)
SP-8356

>  <Target> (2,929)
Others

>  <Form> (2,929)
free base

>  <CAS> (2,929)
1454885-45-0

>  <URL> (2,929)
http://www.selleckchem.com/products/sp-8356.html

$$$$

csChFnd80/04182514562D

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Senicapoc (ICA-17043)

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Potassium Channel

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free base

>  <CAS> (2,930)
289656-45-7

>  <URL> (2,930)
http://www.selleckchem.com/products/senicapoc-ica-17043.html

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C12H11I3N2O4

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>  <Cat> (2,931)
E0502

>  <Name> (2,931)
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>  <Target> (2,931)
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free base

>  <CAS> (2,931)
1949-45-7

>  <URL> (2,931)
http://www.selleckchem.com/products/metrizoic-acid.html

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M  END
>  <Mol_ID> (2,932)
2938

>  <Formula> (2,932)
C23H31NO3

>  <MolWeight> (2,932)
369.49714

>  <Cat> (2,932)
E0527

>  <Name> (2,932)
Norgestimate

>  <Target> (2,932)
Estrogen/progestogen Receptor

>  <Form> (2,932)
free base

>  <CAS> (2,932)
35189-28-7

>  <URL> (2,932)
http://www.selleckchem.com/products/norgestimate.html

$$$$

csChFnd80/04182514562D

 28 29  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  2  7  2  0  0  0  0
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 11 12  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
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 17 18  1  0  0  0  0
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 18 19  1  0  0  0  0
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  3 16  1  0  0  0  0
 23 24  1  0  0  0  0
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 27 28  1  0  0  0  0
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M  END
>  <Mol_ID> (2,933)
2939

>  <Formula> (2,933)
C17H20F6N2O3

>  <MolWeight> (2,933)
414.3427192

>  <Cat> (2,933)
E0528

>  <Name> (2,933)
Flecainide

>  <Target> (2,933)
Others

>  <Form> (2,933)
free base

>  <CAS> (2,933)
54143-55-4

>  <URL> (2,933)
http://www.selleckchem.com/products/flecainide.html

$$$$

csChFnd80/04182514562D

 22 22  0  0  0  0  0  0  0  0999 V2000
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 11 12  1  0  0  0  0
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 10 11  1  0  0  0  0
 15 16  1  0  0  0  0
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  4 10  1  0  0  0  0
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  1 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,934)
2940

>  <Formula> (2,934)
C17H27NO4

>  <MolWeight> (2,934)
309.40058

>  <Cat> (2,934)
E0529

>  <Name> (2,934)
Metipranolol

>  <Synonyms> (2,934)
Betamann

>  <Target> (2,934)
Adrenergic Receptor

>  <Form> (2,934)
free base

>  <CAS> (2,934)
22664-55-7

>  <URL> (2,934)
http://www.selleckchem.com/products/metipranolol.html

$$$$

csChFnd80/04182514562D

 38 41  0  0  0  0  0  0  0  0999 V2000
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 18 38  1  6  0  0  0
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 29 33  2  0  0  0  0
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 34 35  2  0  0  0  0
M  END
>  <Mol_ID> (2,935)
2941

>  <Formula> (2,935)
C27H36O8

>  <MolWeight> (2,935)
488.56994

>  <Cat> (2,935)
E0530

>  <Name> (2,935)
Prednicarbate

>  <Synonyms> (2,935)
Dermatop

>  <Target> (2,935)
Others

>  <Form> (2,935)
free base

>  <CAS> (2,935)
73771-04-7

>  <URL> (2,935)
http://www.selleckchem.com/products/prednicarbate.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (2,936)
2942

>  <Formula> (2,936)
C23H32N6O5S

>  <MolWeight> (2,936)
504.60238

>  <Cat> (2,936)
E0617

>  <Name> (2,936)
Lodenafil

>  <Synonyms> (2,936)
Hydroxyhomosildenafil

>  <Target> (2,936)
PDE

>  <Form> (2,936)
free base

>  <CAS> (2,936)
139755-85-4

>  <URL> (2,936)
http://www.selleckchem.com/products/lodenafil.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (2,937)
2943

>  <Formula> (2,937)
C13H16N2O2S

>  <MolWeight> (2,937)
264.34334

>  <Cat> (2,937)
E0626

>  <Name> (2,937)
AX 20017

>  <Target> (2,937)
Anti-infection

>  <Form> (2,937)
free base

>  <CAS> (2,937)
329221-38-7

>  <URL> (2,937)
http://www.selleckchem.com/products/ax-20017.html

$$$$

csChFnd80/04182514562D

 35 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,938)
2944

>  <Formula> (2,938)
C24H20Cl3F3N2O3

>  <MolWeight> (2,938)
547.7814096

>  <Cat> (2,938)
E0637

>  <Name> (2,938)
Cedirogant

>  <Synonyms> (2,938)
ABBV-157

>  <Target> (2,938)
ROR

>  <Form> (2,938)
free base

>  <CAS> (2,938)
2055496-11-0

>  <URL> (2,938)
http://www.selleckchem.com/products/cedirogant.html

$$$$

csChFnd80/04182514562D

 37 38  0  0  0  0  0  0  0  0999 V2000
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A   37
.
M  END
>  <Mol_ID> (2,939)
2945

>  <Formula> (2,939)
C24H30FN3O7RS

>  <MolWeight> (2,939)
523.5743032

>  <Cat> (2,939)
E0646

>  <Name> (2,939)
Ibiglustat succinate

>  <Synonyms> (2,939)
Venglustat succinate

>  <Target> (2,939)
Glucosylceramide Synthase

>  <Form> (2,939)
succinate

>  <CAS> (2,939)
1629063-78-0

>  <URL> (2,939)
http://www.selleckchem.com/products/ibiglustat-succinate.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (2,940)
2946

>  <Formula> (2,940)
C22H21F3N2O4S

>  <MolWeight> (2,940)
466.4733496

>  <Cat> (2,940)
E0704

>  <Name> (2,940)
Esaxerenone (CS-3150)

>  <Target> (2,940)
Mineralocorticoid Receptor

>  <Form> (2,940)
free base

>  <CAS> (2,940)
1632006-28-0

>  <URL> (2,940)
http://www.selleckchem.com/products/esaxerenone.html

$$$$

csChFnd80/04182514562D

 34 35  0  0  0  0  0  0  0  0999 V2000
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A   34
.
M  END
>  <Mol_ID> (2,941)
2947

>  <Formula> (2,941)
C19H24FN5O7RS

>  <MolWeight> (2,941)
485.4865632

>  <Cat> (2,941)
E0706

>  <Name> (2,941)
Gemifloxacin mesylate

>  <Synonyms> (2,941)
SB265805 mesylate; LB20304 mesylate

>  <Target> (2,941)
Antibiotics

>  <Form> (2,941)
Mesylate

>  <CAS> (2,941)
210353-53-0

>  <URL> (2,941)
http://www.selleckchem.com/products/gemifloxacin-mesylate.html

$$$$

csChFnd80/04182514562D

 31 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,942)
2948

>  <Formula> (2,942)
C23H30O4

>  <MolWeight> (2,942)
370.4819

>  <Cat> (2,942)
E0707

>  <Name> (2,942)
Nomegestrol Acetate

>  <Target> (2,942)
Estrogen/progestogen Receptor

>  <Form> (2,942)
free base

>  <CAS> (2,942)
58652-20-3

>  <URL> (2,942)
http://www.selleckchem.com/products/nomegestrol-acetate.html

$$$$

csChFnd80/04182514562D

 38 43  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,943)
2949

>  <Formula> (2,943)
C25H22O10

>  <MolWeight> (2,943)
482.43618

>  <Cat> (2,943)
E0758

>  <Name> (2,943)
Silydianin

>  <Synonyms> (2,943)
N/A

>  <Target> (2,943)
phosphatase

>  <Form> (2,943)
free base

>  <CAS> (2,943)
29782-68-1

>  <URL> (2,943)
http://www.selleckchem.com/products/silydianin.html

$$$$

csChFnd80/04182514562D

 26 27  0  0  0  0  0  0  0  0999 V2000
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free base

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1199236-64-0

>  <URL> (2,944)
http://www.selleckchem.com/products/z944.html

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2951

>  <Formula> (2,945)
C17H12F4N2O2S

>  <MolWeight> (2,945)
384.3479928

>  <Cat> (2,945)
E0789

>  <Name> (2,945)
SC-58125

>  <Target> (2,945)
COX

>  <Form> (2,945)
free base

>  <CAS> (2,945)
162054-19-5

>  <URL> (2,945)
http://www.selleckchem.com/products/sc-58125.html

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csChFnd80/04182514562D

 20 21  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,946)
2952

>  <Formula> (2,946)
C12H11N3O4S

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293.29844

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E0794

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MID-1

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IGF-1R

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free base

>  <CAS> (2,946)
312608-54-1

>  <URL> (2,946)
http://www.selleckchem.com/products/mid-1.html

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csChFnd80/04182514562D

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2953

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C21H17FN2NaO2

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371.3600532

>  <Cat> (2,947)
E0809

>  <Name> (2,947)
Timapiprant Sodium

>  <Synonyms> (2,947)
OC000459 sodium

>  <Target> (2,947)
Prostaglandin Receptor

>  <Form> (2,947)
Sodium salt

>  <CAS> (2,947)
950688-14-9

>  <URL> (2,947)
http://www.selleckchem.com/products/timapiprant-sodium.html

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>  <Cat> (2,948)
E0812

>  <Name> (2,948)
CXD101

>  <Synonyms> (2,948)
HDAC-IN-4

>  <Target> (2,948)
HDAC

>  <Form> (2,948)
free base

>  <CAS> (2,948)
934828-12-3

>  <URL> (2,948)
http://www.selleckchem.com/products/cxd101.html

$$$$

csChFnd80/04182514562D

 42 44  0  0  0  0  0  0  0  0999 V2000
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 38 40  2  0  0  0  0
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A   42
.
M  END
>  <Mol_ID> (2,949)
2955

>  <Formula> (2,949)
C29H34N6O4RS2

>  <MolWeight> (2,949)
594.74806

>  <Cat> (2,949)
E0814

>  <Name> (2,949)
Masitinib mesylate

>  <Synonyms> (2,949)
AB-1010 mesylate

>  <Target> (2,949)
c-Kit,FAK,FGFR,PDGFR,Src

>  <Form> (2,949)
Mesylate

>  <CAS> (2,949)
1048007-93-7

>  <URL> (2,949)
https://www.selleckchem.com/products/masitinib-mesylate.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (2,950)
2956

>  <Formula> (2,950)
C22H19ClN6

>  <MolWeight> (2,950)
402.87946

>  <Cat> (2,950)
E0815

>  <Name> (2,950)
Rilpivirine Hydrochloride

>  <Synonyms> (2,950)
TMC278

>  <Target> (2,950)
Reverse Transcriptase

>  <Form> (2,950)
hydrochloride

>  <CAS> (2,950)
700361-47-3

>  <URL> (2,950)
http://www.selleckchem.com/products/rilpivirine-hydrochloride.html

$$$$

csChFnd80/04182514562D

239248  0  0  0  0  0  0  0  0999 V2000
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 .
M  END
>  <Mol_ID> (2,951)
2957

>  <Formula> (2,951)
C86H103Cl3N10O34P2R

>  <MolWeight> (2,951)
1989.091142

>  <Cat> (2,951)
E0816

>  <Name> (2,951)
Oritavancin Diphosphate

>  <Synonyms> (2,951)
N/A

>  <Target> (2,951)
Bacterial

>  <Form> (2,951)
Diphosphate

>  <CAS> (2,951)
192564-14-0

>  <URL> (2,951)
http://www.selleckchem.com/products/oritavancin-diphosphate.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (2,952)
2958

>  <Formula> (2,952)
C24H18ClFN4O2

>  <MolWeight> (2,952)
448.8767232

>  <Cat> (2,952)
E0822

>  <Name> (2,952)
AST-1306

>  <Synonyms> (2,952)
Allitinib

>  <Target> (2,952)
EGFR

>  <Form> (2,952)
free base

>  <CAS> (2,952)
897383-62-9

>  <URL> (2,952)
http://www.selleckchem.com/products/ast-1306.html

$$$$

csChFnd80/04182514562D

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A   39
.
M  END
>  <Mol_ID> (2,953)
2959

>  <Formula> (2,953)
C26H31ClN2O8RS

>  <MolWeight> (2,953)
567.05094

>  <Cat> (2,953)
E0826

>  <Name> (2,953)
Levamlodipine Besylate

>  <Target> (2,953)
Calcium Channel

>  <Form> (2,953)
Besylate

>  <CAS> (2,953)
150566-71-5

>  <URL> (2,953)
http://www.selleckchem.com/products/levamlodipine-besylate.html

$$$$

csChFnd80/04182514562D

 23 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,954)
2960

>  <Formula> (2,954)
C16H15N3O4

>  <MolWeight> (2,954)
313.308

>  <Cat> (2,954)
E0828

>  <Name> (2,954)
Mitonafide

>  <Target> (2,954)
Bacterial

>  <Form> (2,954)
free base

>  <CAS> (2,954)
54824-17-8

>  <URL> (2,954)
http://www.selleckchem.com/products/mitonafide.html

$$$$

csChFnd80/04182514562D

 31 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,955)
2961

>  <Formula> (2,955)
C23H30O4

>  <MolWeight> (2,955)
370.4819

>  <Cat> (2,955)
E0937

>  <Name> (2,955)
Segesterone acetate

>  <Synonyms> (2,955)
Nestoron, ST-1435

>  <Target> (2,955)
Estrogen/progestogen Receptor

>  <Form> (2,955)
free base

>  <CAS> (2,955)
7759-35-5

>  <URL> (2,955)
http://www.selleckchem.com/products/segesterone.html

$$$$

csChFnd80/04182514562D

 34 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,956)
2962

>  <Formula> (2,956)
C25H26ClN3O5

>  <MolWeight> (2,956)
483.94404

>  <Cat> (2,956)
E0948

>  <Name> (2,956)
Rebamipide mofetil

>  <Target> (2,956)
Procollagen C Proteinase

>  <Form> (2,956)
free base

>  <CAS> (2,956)
1527495-76-6

>  <URL> (2,956)
http://www.selleckchem.com/products/rebamipide-mofetil.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (2,957)
2963

>  <Formula> (2,957)
C21H20FN3O5S

>  <MolWeight> (2,957)
445.4640032

>  <Cat> (2,957)
E0960

>  <Name> (2,957)
RO5186582

>  <Synonyms> (2,957)
Basmisanil, RG1662

>  <Target> (2,957)
GABA Receptor

>  <Form> (2,957)
free base

>  <CAS> (2,957)
1159600-41-5

>  <URL> (2,957)
http://www.selleckchem.com/products/ro5186582.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (2,958)
2964

>  <Formula> (2,958)
C32H47N5O6S

>  <MolWeight> (2,958)
629.81048

>  <Cat> (2,958)
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>  <Name> (2,958)
Upamostat (WX-671)

>  <Synonyms> (2,958)
WX-671

>  <Target> (2,958)
Serine Protease

>  <Form> (2,958)
free base

>  <CAS> (2,958)
590368-25-5

>  <URL> (2,958)
http://www.selleckchem.com/products/upamostat-wx-671.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (2,959)
2965

>  <Formula> (2,959)
C18H19N5O2

>  <MolWeight> (2,959)
337.37576

>  <Cat> (2,959)
E1016

>  <Name> (2,959)
Aficamten (CK-274)

>  <Synonyms> (2,959)
CK 3773274

>  <Target> (2,959)
Cardiac Myosin

>  <Form> (2,959)
free base

>  <CAS> (2,959)
2364554-48-1

>  <URL> (2,959)
http://www.selleckchem.com/products/aficamten-ck-274.html

$$$$

csChFnd80/04182514562D

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>  <Mol_ID> (2,960)
2966

>  <Formula> (2,960)
C22H21N3O3

>  <MolWeight> (2,960)
375.42044

>  <Cat> (2,960)
E1095

>  <Name> (2,960)
ODM-207

>  <Target> (2,960)
Epigenetic Reader Domain

>  <Form> (2,960)
free base

>  <CAS> (2,960)
1801503-93-4

>  <URL> (2,960)
http://www.selleckchem.com/products/odm-207.html

$$$$

csChFnd80/04182514562D

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>  <Mol_ID> (2,961)
2967

>  <Formula> (2,961)
C16H13ClF3NO2

>  <MolWeight> (2,961)
343.7281296

>  <Cat> (2,961)
E1107

>  <Name> (2,961)
CTB

>  <Target> (2,961)
Histone Acetyltransferase

>  <Form> (2,961)
free base

>  <CAS> (2,961)
451491-47-7

>  <URL> (2,961)
http://www.selleckchem.com/products/ctb.html

$$$$

csChFnd80/04182514562D

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>  <Mol_ID> (2,962)
2968

>  <Formula> (2,962)
C22H21N3O3

>  <MolWeight> (2,962)
375.42044

>  <Cat> (2,962)
E1126

>  <Name> (2,962)
AFN-1252

>  <Synonyms> (2,962)
Debio 1452

>  <Target> (2,962)
Anti-infection

>  <Form> (2,962)
free base

>  <CAS> (2,962)
620175-39-5

>  <URL> (2,962)
http://www.selleckchem.com/products/afn-1252.html

$$$$

csChFnd80/04182514562D

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  2  7  1  0  0  0  0
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 12 20  2  0  0  0  0
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 27 22  1  0  0  0  0
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M  END
>  <Mol_ID> (2,963)
2969

>  <Formula> (2,963)
C27H29NO4

>  <MolWeight> (2,963)
431.52346

>  <Cat> (2,963)
E1152

>  <Name> (2,963)
AGX51

>  <Target> (2,963)
DNA/RNA Synthesis

>  <Form> (2,963)
free base

>  <CAS> (2,963)
330834-54-3

>  <URL> (2,963)
http://www.selleckchem.com/products/agx51.html

$$$$

csChFnd80/04182514562D

  5  4  0  0  0  0  0  0  0  0999 V2000
    1.4000    1.4000    0.0000 Mo  0  6  0  0  0  8  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,964)
2970

>  <Formula> (2,964)
MoS4-2

>  <MolWeight> (2,964)
224.2

>  <Cat> (2,964)
E1166

>  <Name> (2,964)
tetrathiomolybdate

>  <Target> (2,964)
ATPase

>  <Form> (2,964)
free base

>  <CAS> (2,964)
16330-92-0

>  <URL> (2,964)
http://www.selleckchem.com/products/tetrathiomolybdate.html

$$$$

csChFnd80/04182514562D

 38 41  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,965)
2971

>  <Formula> (2,965)
C24H30N6O6S2

>  <MolWeight> (2,965)
562.6616

>  <Cat> (2,965)
E1178

>  <Name> (2,965)
FHD-286

>  <Target> (2,965)
ATPase

>  <Form> (2,965)
free base

>  <CAS> (2,965)
2671128-05-3

>  <URL> (2,965)
http://www.selleckchem.com/products/fhd-286.html

$$$$

csChFnd80/04182514562D

 94 98  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,970)
2976

>  <Formula> (2,970)
C21H29N5O2

>  <MolWeight> (2,970)
383.48726

>  <Cat> (2,970)
E2356

>  <Name> (2,970)
Tandospirone

>  <Synonyms> (2,970)
SM-3997

>  <Target> (2,970)
5-HT Receptor

>  <Form> (2,970)
free base

>  <CAS> (2,970)
87760-53-0

>  <URL> (2,970)
http://www.selleckchem.com/products/tandospirone.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (2,971)
2977

>  <Formula> (2,971)
C12H11ClN6O2S2

>  <MolWeight> (2,971)
370.83774

>  <Cat> (2,971)
E2358

>  <Name> (2,971)
Azosemide

>  <Target> (2,971)
NKCC

>  <Form> (2,971)
free base

>  <CAS> (2,971)
27589-33-9

>  <URL> (2,971)
http://www.selleckchem.com/products/azosemide.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (2,972)
2978

>  <Formula> (2,972)
C14H17ClN2O2

>  <MolWeight> (2,972)
280.74998

>  <Cat> (2,972)
E2385

>  <Name> (2,972)
SAR407899 hydrochloride

>  <Target> (2,972)
Rho

>  <Form> (2,972)
hydrochloride

>  <CAS> (2,972)
923262-96-8

>  <URL> (2,972)
http://www.selleckchem.com/products/sar407899-hydrochloride.html

$$$$

csChFnd80/04182514562D

 20 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,973)
2979

>  <Formula> (2,973)
C18H30O2

>  <MolWeight> (2,973)
278.4296

>  <Cat> (2,973)
E2391

>  <Name> (2,973)
¦Á-Linolenic acid

>  <Target> (2,973)
Akt,PI3K

>  <Form> (2,973)
free base

>  <CAS> (2,973)
463-40-1

>  <URL> (2,973)
http://www.selleckchem.com/products/alpha-Linolenic-acid.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (2,974)
2980

>  <Formula> (2,974)
C18H16FN3O2

>  <MolWeight> (2,974)
325.3369432

>  <Cat> (2,974)
E2393

>  <Name> (2,974)
JNJ-10198409

>  <Target> (2,974)
PDGFR

>  <Form> (2,974)
free base

>  <CAS> (2,974)
627518-40-5

>  <URL> (2,974)
http://www.selleckchem.com/products/jnj-10198409.html

$$$$

csChFnd80/04182514562D

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.
M  END
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2981

>  <Formula> (2,975)
C31H31N5O6RS3

>  <MolWeight> (2,975)
665.80274

>  <Cat> (2,975)
E2402

>  <Name> (2,975)
T-1101 tosylate

>  <Synonyms> (2,975)
TAI-95 tosylate

>  <Target> (2,975)
Microtubule Associated

>  <Form> (2,975)
tosylate

>  <CAS> (2,975)
2250404-95-4

>  <URL> (2,975)
http://www.selleckchem.com/products/t-1101-tosylate.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (2,976)
2982

>  <Formula> (2,976)
C27H29NO11

>  <MolWeight> (2,976)
543.51926

>  <Cat> (2,976)
E2516

>  <Name> (2,976)
Doxorubicin

>  <Synonyms> (2,976)
Adriamycin,Hydroxydaunorubicin

>  <Target> (2,976)
Topoisomerase

>  <Form> (2,976)
free base

>  <CAS> (2,976)
23214-92-8

>  <URL> (2,976)
http://www.selleckchem.com/products/doxorubicin.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (2,977)
2983

>  <Formula> (2,977)
C18H18ClN5O

>  <MolWeight> (2,977)
355.82142

>  <Cat> (2,977)
E2642

>  <Name> (2,977)
CGP60474

>  <Target> (2,977)
CDK

>  <Form> (2,977)
free base

>  <CAS> (2,977)
164658-13-3

>  <URL> (2,977)
http://www.selleckchem.com/products/cgp60474.html

$$$$

csChFnd80/04182514562D

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>  <Mol_ID> (2,978)
2984

>  <Formula> (2,978)
C15H11NO3

>  <MolWeight> (2,978)
253.25274

>  <Cat> (2,978)
E2664

>  <Name> (2,978)
Cridanimod

>  <Target> (2,978)
STING

>  <Form> (2,978)
free base

>  <CAS> (2,978)
38609-97-1

>  <URL> (2,978)
http://www.selleckchem.com/products/cridanimod.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (2,979)
2985

>  <Formula> (2,979)
C24H39NaO4

>  <MolWeight> (2,979)
414.55383

>  <Cat> (2,979)
E2683

>  <Name> (2,979)
Ursodeoxycholic acid sodium

>  <Target> (2,979)
Others

>  <Form> (2,979)
Sodium salt

>  <CAS> (2,979)
2898-95-5

>  <URL> (2,979)
http://www.selleckchem.com/products/ursodeoxycholic-acid-sodium.html

$$$$

csChFnd80/04182514562D

 33 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,980)
2986

>  <Formula> (2,980)
C25H26FN5O2

>  <MolWeight> (2,980)
447.5046432

>  <Cat> (2,980)
E2838

>  <Name> (2,980)
M7583

>  <Target> (2,980)
BTK

>  <Form> (2,980)
free base

>  <CAS> (2,980)
1415823-49-2

>  <URL> (2,980)
http://www.selleckchem.com/products/tl-895.html

$$$$

csChFnd80/04182514562D

 74 74  0  0  0  0  0  0  0  0999 V2000
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A   74
.
M  END
>  <Mol_ID> (2,981)
2987

>  <Formula> (2,981)
C47H73N11O14RS

>  <MolWeight> (2,981)
1048.21282

>  <Cat> (2,981)
P1008

>  <Name> (2,981)
Carbetocin Acetate

>  <Target> (2,981)
Oxytocin receptor

>  <Form> (2,981)
Acetate

>  <CAS> (2,981)
37025-55-1

>  <URL> (2,981)
http://www.selleckchem.com/peptide/carbetocin-acetate.html

$$$$

csChFnd80/04182514562D

140146  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,982)
2988

>  <Formula> (2,982)
C91H127N25O23S

>  <MolWeight> (2,982)
1971.20078

>  <Cat> (2,982)
P1095

>  <Name> (2,982)
BAM (8-22)

>  <Target> (2,982)
Others

>  <Form> (2,982)
Diacetate

>  <CAS> (2,982)
412961-36-5

>  <URL> (2,982)
http://www.selleckchem.com/products/bam--8-22-.html

$$$$

csChFnd80/04182514562D

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.
M  END
>  <Mol_ID> (2,983)
2989

>  <Formula> (2,983)
C52H72N14O12R

>  <MolWeight> (2,983)
1085.21468

>  <Cat> (2,983)
P1108

>  <Name> (2,983)
Bremelanotide Acetate

>  <Synonyms> (2,983)
PT141 Acetate

>  <Target> (2,983)
Melanocortin Receptor

>  <Form> (2,983)
Acetate

>  <CAS> (2,983)
1607799-13-2

>  <URL> (2,983)
http://www.selleckchem.com/products/bremelanotide-acetate.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (2,984)
2990

>  <Formula> (2,984)
C38H74ClN21O10S2

>  <MolWeight> (2,984)
1084.71186

>  <Cat> (2,984)
P1110

>  <Name> (2,984)
Etelcalcetide?HCl

>  <Synonyms> (2,984)
AMG 416

>  <Target> (2,984)
CaSR

>  <Form> (2,984)
hydrochloride

>  <CAS> (2,984)
1334237-71-6

>  <URL> (2,984)
http://www.selleckchem.com/products/etelcalcetide-hcl.html

$$$$

csChFnd80/04182514562D

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free base

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307297-39-8

>  <URL> (2,986)
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 14 18  1  0  0  0  0
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 16 20  1  0  0  0  0
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 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
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M  END
>  <Mol_ID> (2,987)
2993

>  <Formula> (2,987)
C16H19N3O5

>  <MolWeight> (2,987)
333.33916

>  <Cat> (2,987)
P1152

>  <Name> (2,987)
Oglufanide

>  <Synonyms> (2,987)
H-Glu-Trp-OH, L-Glutamyl-L-tryptophan

>  <Target> (2,987)
Antiviral,Bacterial,VEGFR

>  <Form> (2,987)
free base

>  <CAS> (2,987)
38101-59-6

>  <URL> (2,987)
http://www.selleckchem.com/products/qglufanide.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (2,988)
2994

>  <Formula> (2,988)
C39H62N10O15

>  <MolWeight> (2,988)
910.96758

>  <Cat> (2,988)
P1161

>  <Name> (2,988)
Angstrom6

>  <Synonyms> (2,988)
A6 Peptide

>  <Target> (2,988)
CD markers

>  <Form> (2,988)
free base

>  <CAS> (2,988)
220334-14-5

>  <URL> (2,988)
http://www.selleckchem.com/products/angstrom6.html

$$$$

csChFnd80/04182514562D

 44 43  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,989)
2995

>  <Formula> (2,989)
C25H42N6O11S2

>  <MolWeight> (2,989)
666.76458

>  <Cat> (2,989)
P1216

>  <Name> (2,989)
Box5

>  <Target> (2,989)
Wnt/beta-catenin

>  <Form> (2,989)
free base

>  <CAS> (2,989)
881188-48-3

>  <URL> (2,989)
http://www.selleckchem.com/products/box5.html

$$$$

csChFnd80/04182514562D

109110  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,990)
2996

>  <Formula> (2,990)
C68H109N17O22S2

>  <MolWeight> (2,990)
1580.82376

>  <Cat> (2,990)
P1218

>  <Name> (2,990)
Disitertide(P144)

>  <Target> (2,990)
PI3K,TGF-beta/Smad

>  <Form> (2,990)
free base

>  <CAS> (2,990)
272105-42-7

>  <URL> (2,990)
http://www.selleckchem.com/products/disitertide.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (2,991)
2997

>  <Formula> (2,991)
C105H188N42O30

>  <MolWeight> (2,991)
2518.87962

>  <Cat> (2,991)
P1220

>  <Name> (2,991)
tat-nr2b9c

>  <Synonyms> (2,991)
Nerinetide, NA-1

>  <Target> (2,991)
Others

>  <Form> (2,991)
free base

>  <CAS> (2,991)
500992-11-0

>  <URL> (2,991)
http://www.selleckchem.com/products/tat-nr2b9c.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (2,992)
2998

>  <Formula> (2,992)
C19H14F2N6O

>  <MolWeight> (2,992)
380.3508664

>  <Cat> (2,992)
S7048

>  <Name> (2,992)
Talazoparib (BMN 673)

>  <Synonyms> (2,992)
LT-673

>  <Target> (2,992)
PARP

>  <Form> (2,992)
free base

>  <CAS> (2,992)
1207456-01-6

>  <URL> (2,992)
http://www.selleckchem.com/products/bmn-673.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (2,993)
2999

>  <Formula> (2,993)
C30H42N8O3

>  <MolWeight> (2,993)
562.70628

>  <Cat> (2,993)
S7062

>  <Name> (2,993)
Pinometostat (EPZ5676)

>  <Synonyms> (2,993)
N/A

>  <Target> (2,993)
DOT1,Histone Methyltransferase

>  <Form> (2,993)
free base

>  <CAS> (2,993)
1380288-87-8

>  <URL> (2,993)
http://www.selleckchem.com/products/epz-5676.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (2,994)
3000

>  <Formula> (2,994)
C28H27F3N8S

>  <MolWeight> (2,994)
564.6277896

>  <Cat> (2,994)
S7817

>  <Name> (2,994)
MI-503

>  <Synonyms> (2,994)
N/A

>  <Target> (2,994)
Histone Methyltransferase,MLL

>  <Form> (2,994)
free base

>  <CAS> (2,994)
1857417-13-0

>  <URL> (2,994)
http://www.selleckchem.com/products/mi-503.html

$$$$

csChFnd80/04182514562D

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    2.0749    6.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3749   10.1658    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7003    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1787    0.1571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1519    1.3954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4878    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5648    4.3261    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  6  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 13 16  2  0  0  0  0
 11 17  2  0  0  0  0
  7 18  2  0  0  0  0
  9 19  2  0  0  0  0
  1 20  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 33  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 48 47  1  0  0  0  0
 45 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 46  1  0  0  0  0
 49 52  1  0  0  0  0
 50 53  1  0  0  0  0
 44 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 59 54  1  0  0  0  0
 57 60  1  0  0  0  0
 47 61  1  0  0  0  0
 61 62  2  0  0  0  0
 63 48  2  0  0  0  0
 61 64  1  0  0  0  0
 62 63  1  0  0  0  0
 46 47  1  0  0  0  0
 43 65  1  0  0  0  0
 65 48  1  0  0  0  0
 65 41  1  1  0  0  0
M  END
>  <Mol_ID> (2,995)
3001

>  <Formula> (2,995)
C46H47ClN8O9S

>  <MolWeight> (2,995)
923.43158

>  <Cat> (2,995)
S8297

>  <Name> (2,995)
ARV-825

>  <Synonyms> (2,995)
N/A

>  <Target> (2,995)
Epigenetic Reader Domain,PROTAC

>  <Form> (2,995)
free base

>  <CAS> (2,995)
1818885-28-7

>  <URL> (2,995)
http://www.selleckchem.com/products/arv-825.html

$$$$

csChFnd80/04182514562D

 49 54  0  0  0  0  0  0  0  0999 V2000
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    1.2106    2.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    1.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6354    2.2452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6354    3.6452    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4230    4.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479    4.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    5.7430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6254    1.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9777    1.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9676    0.6276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3199    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3099    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6622    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0245    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0346    2.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6823    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3768    2.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3668    1.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7191    1.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0814    2.8017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0915    3.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7392    3.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4337    3.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4236    2.1741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7759    2.5364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1383    3.8887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1483    4.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7960    4.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9501    1.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0381    2.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5364    3.9620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3124    0.4216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6647    0.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4753   12.8557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4753   11.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6877   10.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9001   11.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9001   12.8557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6877   13.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1126   10.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3250   11.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3250   12.8557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1126   13.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6773   13.2180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1230   11.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9105   11.7933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1230    9.6933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  1  0  0  0
  6  9  2  0  0  0  0
 10  4  1  0  0  0  0
 11 10  1  0  0  0  0
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 13 12  1  0  0  0  0
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 14 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 28  2  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 36  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 40  1  0  0  0  0
 44 46  1  0  0  0  0
 37 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
M  END
>  <Mol_ID> (2,996)
3002

>  <Formula> (2,996)
C36H41N7O6

>  <MolWeight> (2,996)
667.75404

>  <Cat> (2,996)
S8344

>  <Name> (2,996)
AZD-5153 6-hydroxy-2-naphthoic acid

>  <Synonyms> (2,996)
AZD-5153 HNT salt

>  <Target> (2,996)
Epigenetic Reader Domain,NSD

>  <Form> (2,996)
free base

>  <CAS> (2,996)
1869912-40-2

>  <URL> (2,996)
http://www.selleckchem.com/products/azd5153-6-hydroxy-2-naphthoic-acid.html

$$$$

csChFnd80/04182514562D

 28 32  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9620    0.2734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1746    8.8266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9916    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500   12.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9620    2.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7791    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8500   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4251   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
  3 17  1  0  0  0  0
  4 17  1  0  0  0  0
  4 19  1  0  0  0  0
  4 23  1  0  0  0  0
  5 17  2  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  2  0  0  0  0
  7 23  2  0  0  0  0
  8 24  1  0  0  0  0
  8 28  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 18  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (2,997)
3003

>  <Formula> (2,997)
C20H17FN6O

>  <MolWeight> (2,997)
376.3869832

>  <Cat> (2,997)
S8983

>  <Name> (2,997)
MAK683

>  <Synonyms> (2,997)
EED inhibitor-1

>  <Target> (2,997)
Histone Methyltransferase

>  <Form> (2,997)
free base

>  <CAS> (2,997)
1951408-58-4

>  <URL> (2,997)
http://www.selleckchem.com/products/mak683.html

$$$$

csChFnd80/04182514562D

 33 35  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  9  2  0  0  0  0
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M  END
>  <Mol_ID> (2,998)
3004

>  <Formula> (2,998)
C27H44O2

>  <MolWeight> (2,998)
400.63706

>  <Cat> (2,998)
S1469

>  <Name> (2,998)
Calcifediol

>  <Synonyms> (2,998)
Calcidiol, Didrogyl, Hidroferol, 25-hydroxyvitamin D3, 25-Hydroxycholecalciferol

>  <Target> (2,998)
Vitamin

>  <Form> (2,998)
free base

>  <CAS> (2,998)
19356-17-3

>  <URL> (2,998)
http://www.selleckchem.com/products/Calcifediol.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (2,999)
3005

>  <Formula> (2,999)
C32H48O9

>  <MolWeight> (2,999)
576.71812

>  <Cat> (2,999)
S6918

>  <Name> (2,999)
Oleandrin (PBI-05204)

>  <Synonyms> (2,999)
Foliandrin, Neriolin, Neriostene, Folinerin, Corrigen, Neriol

>  <Target> (2,999)
ATPase

>  <Form> (2,999)
free base

>  <CAS> (2,999)
465-16-7

>  <URL> (2,999)
http://www.selleckchem.com/products/oleandrin-pbi-05204.html

$$$$

csChFnd80/04182514562D

 40 45  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,000)
3006

>  <Formula> (3,000)
C28H38O6

>  <MolWeight> (3,000)
470.59772

>  <Cat> (3,000)
S8587

>  <Name> (3,000)
Withaferin A

>  <Synonyms> (3,000)
WA, WFA

>  <Target> (3,000)
NF-¦ÊB

>  <Form> (3,000)
free base

>  <CAS> (3,000)
5119-48-2

>  <URL> (3,000)
http://www.selleckchem.com/products/withaferin-a.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (3,001)
3007

>  <Formula> (3,001)
C30H34N8

>  <MolWeight> (3,001)
506.64456

>  <Cat> (3,001)
S2841

>  <Name> (3,001)
Bemcentinib (R428)

>  <Synonyms> (3,001)
BGB324

>  <Target> (3,001)
Axl

>  <Form> (3,001)
free base

>  <CAS> (3,001)
1037624-75-1

>  <URL> (3,001)
http://www.selleckchem.com/products/r428.html

$$$$

csChFnd80/04182514562D

 36 38  0  0  0  0  0  0  0  0999 V2000
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 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (3,002)
3008

>  <Formula> (3,002)
C22H27ClFN7O4S

>  <MolWeight> (3,002)
540.0106832

>  <Cat> (3,002)
S7108

>  <Name> (3,002)
Encorafenib (LGX818)

>  <Synonyms> (3,002)
N/A

>  <Target> (3,002)
Raf

>  <Form> (3,002)
free base

>  <CAS> (3,002)
1269440-17-6

>  <URL> (3,002)
http://www.selleckchem.com/products/lgx818.html

$$$$

csChFnd80/04182514562D

 28 31  0  0  0  0  0  0  0  0999 V2000
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 24  1  1  1  0  0  0
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M  END
>  <Mol_ID> (3,003)
3009

>  <Formula> (3,003)
C17H19F3N6O

>  <MolWeight> (3,003)
380.3675696

>  <Cat> (3,003)
S8162

>  <Name> (3,003)
Upadacitinib (ABT-494)

>  <Synonyms> (3,003)
N/A

>  <Target> (3,003)
JAK

>  <Form> (3,003)
free base

>  <CAS> (3,003)
1310726-60-3

>  <URL> (3,003)
http://www.selleckchem.com/products/upadacitinib.html

$$$$

csChFnd80/04182514562D

 42 47  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,004)
3010

>  <Formula> (3,004)
C32H30F2N4O4

>  <MolWeight> (3,004)
572.6018064

>  <Cat> (3,004)
S8381

>  <Name> (3,004)
BMS-986142

>  <Synonyms> (3,004)
N/A

>  <Target> (3,004)
BTK

>  <Form> (3,004)
free base

>  <CAS> (3,004)
1643368-58-4

>  <URL> (3,004)
http://www.selleckchem.com/products/bms-986142.html

$$$$

csChFnd80/04182514562D

 49 56  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,005)
3011

>  <Formula> (3,005)
C37H44N8O4

>  <MolWeight> (3,005)
664.79646

>  <Cat> (3,005)
S8421

>  <Name> (3,005)
Fenebrutinib (GDC-0853)

>  <Synonyms> (3,005)
N/A

>  <Target> (3,005)
BTK

>  <Form> (3,005)
free base

>  <CAS> (3,005)
1434048-34-6

>  <URL> (3,005)
http://www.selleckchem.com/products/fenebrutinib-gdc-0853.html

$$$$

csChFnd80/04182514562D

 37 42  0  0  0  0  0  0  0  0999 V2000
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 36 37  1  0  0  0  0
M  END
>  <Mol_ID> (3,006)
3012

>  <Formula> (3,006)
C26H27FN10

>  <MolWeight> (3,006)
498.5579832

>  <Cat> (3,006)
S8553

>  <Name> (3,006)
Avapritinib (BLU-285)

>  <Synonyms> (3,006)
N/A

>  <Target> (3,006)
c-Kit,PDGFR

>  <Form> (3,006)
free base

>  <CAS> (3,006)
1703793-34-3

>  <URL> (3,006)
http://www.selleckchem.com/products/blu-285.html

$$$$

csChFnd80/04182514562D

 30 33  0  0  0  0  0  0  0  0999 V2000
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 25  5  1  1  0  0  0
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 28  7  1  1  0  0  0
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M  END
>  <Mol_ID> (3,007)
3013

>  <Formula> (3,007)
C22H28ClN5O2

>  <MolWeight> (3,007)
429.94302

>  <Cat> (3,007)
S8719

>  <Name> (3,007)
AZD4573

>  <Synonyms> (3,007)
N/A

>  <Target> (3,007)
CDK

>  <Form> (3,007)
free base

>  <CAS> (3,007)
2057509-72-3

>  <URL> (3,007)
http://www.selleckchem.com/products/azd4573.html

$$$$

csChFnd80/04182514562D

 27 29  0  0  0  0  0  0  0  0999 V2000
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 25  7  1  1  0  0  0
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M  END
>  <Mol_ID> (3,008)
3014

>  <Formula> (3,008)
C20H23FN4O2

>  <MolWeight> (3,008)
370.4206232

>  <Cat> (3,008)
S8832

>  <Name> (3,008)
Branebrutinib (BMS-986195)

>  <Synonyms> (3,008)
N/A

>  <Target> (3,008)
BTK

>  <Form> (3,008)
free base

>  <CAS> (3,008)
1912445-55-6

>  <URL> (3,008)
http://www.selleckchem.com/products/branebrutinib.html

$$$$

csChFnd80/04182514562D

 37 40  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,009)
3015

>  <Formula> (3,009)
C26H32N8O3

>  <MolWeight> (3,009)
504.58408

>  <Cat> (3,009)
S8833

>  <Name> (3,009)
TAS0728

>  <Synonyms> (3,009)
TPC 107

>  <Target> (3,009)
HER2

>  <Form> (3,009)
free base

>  <CAS> (3,009)
2088323-16-2

>  <URL> (3,009)
http://www.selleckchem.com/products/tas0728.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (3,010)
3016

>  <Formula> (3,010)
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>  <MolWeight> (3,010)
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>  <Cat> (3,010)
S8879

>  <Name> (3,010)
Deucravacitinib (BMS-986165)

>  <Synonyms> (3,010)
N/A

>  <Target> (3,010)
IFN,Interleukins,JAK

>  <Form> (3,010)
free base

>  <CAS> (3,010)
1609392-27-9

>  <URL> (3,010)
http://www.selleckchem.com/products/bms-986165.html

$$$$

csChFnd80/04182514562D

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>  <Mol_ID> (3,011)
3017

>  <Formula> (3,011)
C19H15ClN4O2

>  <MolWeight> (3,011)
366.801

>  <Cat> (3,011)
S7736

>  <Name> (3,011)
MLN120B

>  <Synonyms> (3,011)
ML120B

>  <Target> (3,011)
I¦ÊB/IKK

>  <Form> (3,011)
Free base

>  <CAS> (3,011)
783348-36-7

>  <URL> (3,011)
http://www.selleckchem.com/products/mln120b.html

$$$$

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 29 31  2  0  0  0  0
 31 33  1  0  0  0  0
 32 36  1  0  0  0  0
 33 37  1  0  0  0  0
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 36 39  2  0  0  0  0
 38 39  1  0  0  0  0
M  END
>  <Mol_ID> (3,012)
3018

>  <Formula> (3,012)
C29H28ClF3N4O2

>  <MolWeight> (3,012)
557.0064296

>  <Cat> (3,012)
S7739

>  <Name> (3,012)
Telacebec (Q203)

>  <Synonyms> (3,012)
IAP6

>  <Target> (3,012)
Bacterial

>  <Form> (3,012)
Free base

>  <CAS> (3,012)
1334719-95-7

>  <URL> (3,012)
http://www.selleckchem.com/products/telacebec-q203.html

$$$$

csChFnd80/04182514562D

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  3  2  1  0  0  0  0
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 36 19  1  0  0  0  0
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 36 41  1  1  0  0  0
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 45 23  1  0  0  0  0
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 46 47  1  0  0  0  0
M  END
>  <Mol_ID> (3,013)
3019

>  <Formula> (3,013)
C36H56O8

>  <MolWeight> (3,013)
616.82504

>  <Cat> (3,013)
S7791

>  <Name> (3,013)
Phorbol 12-myristate 13-acetate (PMA)

>  <Synonyms> (3,013)
12-O-Tetradecanoylphorbol-13-acetate,TPA, Phorbol myristate acetate

>  <Target> (3,013)
PKC,S1P Receptor

>  <Form> (3,013)
Free base

>  <CAS> (3,013)
16561-29-8

>  <URL> (3,013)
http://www.selleckchem.com/products/phorbol-12-myristate-13-acetate.html

$$$$

csChFnd80/04182514562D

 37 43  0  0  0  0  0  0  0  0999 V2000
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   20.4567    1.2460    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.9180    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8539    5.7658    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   11.0310    6.8983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  7  8  1  0  0  0  0
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M  END
>  <Mol_ID> (3,014)
3020

>  <Formula> (3,014)
C25H17F3N4O3

>  <MolWeight> (3,014)
478.4226896

>  <Cat> (3,014)
S7926

>  <Name> (3,014)
Lifirafenib (BGB-283)

>  <Synonyms> (3,014)
Beigene-283

>  <Target> (3,014)
EGFR,Raf

>  <Form> (3,014)
Free base

>  <CAS> (3,014)
1446090-79-4

>  <URL> (3,014)
http://www.selleckchem.com/products/bgb-283-bgb283.html

$$$$

csChFnd80/04182514562D

 35 37  0  0  0  0  0  0  0  0999 V2000
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  8  9  1  0  0  0  0
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M  END
>  <Mol_ID> (3,015)
3021

>  <Formula> (3,015)
C27H42N2O5S

>  <MolWeight> (3,015)
506.69778

>  <Cat> (3,015)
S7930

>  <Name> (3,015)
Ixabepilone (BMS-247550)

>  <Synonyms> (3,015)
Azaepothilone B, BMS-247550, Ixempra, Aza-epothilone B

>  <Target> (3,015)
Microtubule Associated

>  <Form> (3,015)
Free base

>  <CAS> (3,015)
219989-84-1

>  <URL> (3,015)
http://www.selleckchem.com/products/ixabepilone-bms-247550.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (3,016)
3022

>  <Formula> (3,016)
C17H18N4O2

>  <MolWeight> (3,016)
310.35042

>  <Cat> (3,016)
S8055

>  <Name> (3,016)
Lersivirine (UK-453061)

>  <Synonyms> (3,016)
N/A

>  <Target> (3,016)
Reverse Transcriptase

>  <Form> (3,016)
Free base

>  <CAS> (3,016)
473921-12-9

>  <URL> (3,016)
http://www.selleckchem.com/products/uk-453061-lersivirine.html

$$$$

csChFnd80/04182514562D

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>  <Mol_ID> (3,017)
3023

>  <Formula> (3,017)
C35H30N4O4

>  <MolWeight> (3,017)
570.6371

>  <Cat> (3,017)
S8064

>  <Name> (3,017)
Midostaurin (PKC412)

>  <Synonyms> (3,017)
CGP 41251

>  <Target> (3,017)
PKC

>  <Form> (3,017)
Free base

>  <CAS> (3,017)
120685-11-2

>  <URL> (3,017)
http://www.selleckchem.com/products/midostaurin-pkc412.html

$$$$

csChFnd80/04182514562D

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>  <Mol_ID> (3,018)
3024

>  <Formula> (3,018)
C29H34F3N3O6

>  <MolWeight> (3,018)
577.5919696

>  <Cat> (3,018)
S8220

>  <Name> (3,018)
INCB3344

>  <Target> (3,018)
CCR

>  <Form> (3,018)
Free base

>  <CAS> (3,018)
1262238-11-8

>  <URL> (3,018)
http://www.selleckchem.com/products/incb3344.html

$$$$

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M  END
>  <Mol_ID> (3,019)
3025

>  <Formula> (3,019)
C19H20F3N5O5S2

>  <MolWeight> (3,019)
519.5178096

>  <Cat> (3,019)
S8341

>  <Name> (3,019)
TAK-243 (MLN7243)

>  <Synonyms> (3,019)
N/A

>  <Target> (3,019)
Apoptosis related,E1 Activating,NF-¦ÊB

>  <Form> (3,019)
Free base

>  <CAS> (3,019)
1450833-55-2

>  <URL> (3,019)
http://www.selleckchem.com/products/tak-243-mln243.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (3,020)
3026

>  <Formula> (3,020)
C27H35N5O2

>  <MolWeight> (3,020)
461.5991

>  <Cat> (3,020)
S8524

>  <Name> (3,020)
Edicotinib(JNJ-40346527)

>  <Target> (3,020)
CSF-1R

>  <Form> (3,020)
Free base

>  <CAS> (3,020)
1142363-52-7

>  <URL> (3,020)
http://www.selleckchem.com/products/edicotinib.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (3,021)
3027

>  <Formula> (3,021)
C18H20FN3O4

>  <MolWeight> (3,021)
361.3675032

>  <Cat> (3,021)
S8531

>  <Name> (3,021)
Zimlovisertib (PF-06650833)

>  <Synonyms> (3,021)
N/A

>  <Target> (3,021)
IRAK

>  <Form> (3,021)
Free base

>  <CAS> (3,021)
1817626-54-2

>  <URL> (3,021)
http://www.selleckchem.com/products/pf-06650833.html

$$$$

csChFnd80/04182514562D

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PROTAC

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1949837-12-0

>  <URL> (3,022)
http://www.selleckchem.com/products/arv-771.html

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>  <Formula> (3,023)
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>  <MolWeight> (3,023)
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>  <Cat> (3,023)
S8535

>  <Name> (3,023)
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>  <Synonyms> (3,023)
GLPG2222

>  <Target> (3,023)
CFTR

>  <Form> (3,023)
Free base

>  <CAS> (3,023)
1918143-53-9

>  <URL> (3,023)
http://www.selleckchem.com/products/abbv-2222.html

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csChFnd80/04182514562D

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3030

>  <Formula> (3,024)
C21H13F3N2O

>  <MolWeight> (3,024)
366.3359296

>  <Cat> (3,024)
S0014

>  <Name> (3,024)
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>  <Synonyms> (3,024)
SNAP 37889

>  <Target> (3,024)
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>  <Form> (3,024)
Free base

>  <CAS> (3,024)
303149-14-6

>  <URL> (3,024)
http://www.selleckchem.com/products/ht-2157.html

$$$$

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>  <Formula> (3,025)
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>  <MolWeight> (3,025)
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>  <Cat> (3,025)
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>  <Synonyms> (3,025)
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>  <Target> (3,025)
FXR

>  <Form> (3,025)
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>  <CAS> (3,025)
1773489-72-7

>  <URL> (3,025)
http://www.selleckchem.com/products/nidufexor-lmb-763.html

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 25 20  1  0  0  0  0
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 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
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M  END
>  <Mol_ID> (3,026)
3032

>  <Formula> (3,026)
C24H27N3O7S

>  <MolWeight> (3,026)
501.55208

>  <Cat> (3,026)
S0099

>  <Name> (3,026)
Asapiprant

>  <Synonyms> (3,026)
S-555739

>  <Target> (3,026)
Prostaglandin Receptor

>  <Form> (3,026)
Free base

>  <CAS> (3,026)
932372-01-5

>  <URL> (3,026)
http://www.selleckchem.com/products/asapiprant.html

$$$$

csChFnd80/04182514562D

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 13 14  1  0  0  0  0
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 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 19 20  1  0  0  0  0
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 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 19 24  2  0  0  0  0
 16 19  1  0  0  0  0
 12 13  1  0  0  0  0
  2  9  1  0  0  0  0
  4 25  1  0  0  0  0
M  END
>  <Mol_ID> (3,027)
3033

>  <Formula> (3,027)
C16H23N7O2

>  <MolWeight> (3,027)
345.39952

>  <Cat> (3,027)
S0113

>  <Name> (3,027)
Eptapirone

>  <Synonyms> (3,027)
F 11440

>  <Target> (3,027)
5-HT Receptor

>  <Form> (3,027)
Free base

>  <CAS> (3,027)
179756-58-2

>  <URL> (3,027)
http://www.selleckchem.com/products/eptapirone.html

$$$$

csChFnd80/04182514562D

 28 30  0  0  0  0  0  0  0  0999 V2000
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  3  7  1  0  0  0  0
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  5  9  1  0  0  0  0
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 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 24 25  1  0  0  0  0
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  3 28  1  6  0  0  0
M  END
>  <Mol_ID> (3,028)
3034

>  <Formula> (3,028)
C22H28FNO3

>  <MolWeight> (3,028)
373.4610232

>  <Cat> (3,028)
S0313

>  <Name> (3,028)
Volinanserin

>  <Synonyms> (3,028)
Volinanserin Hydrochloride Salt, MDL100907, M 100907, MDL-100,907

>  <Target> (3,028)
5-HT Receptor

>  <Form> (3,028)
Free base

>  <CAS> (3,028)
139290-65-6

>  <URL> (3,028)
http://www.selleckchem.com/products/volinanserin.html

$$$$

csChFnd80/04182514562D

 31 33  0  0  0  0  0  0  0  0999 V2000
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 18 13  1  0  0  0  0
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M  END
>  <Mol_ID> (3,029)
3035

>  <Formula> (3,029)
C27H31NOS2

>  <MolWeight> (3,029)
449.67114

>  <Cat> (3,029)
S0338

>  <Name> (3,029)
NB 598

>  <Synonyms> (3,029)
N/A

>  <Target> (3,029)
Others

>  <Form> (3,029)
Free base

>  <CAS> (3,029)
131060-14-5

>  <URL> (3,029)
http://www.selleckchem.com/products/nb-598.html

$$$$

csChFnd80/04182514562D

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 26 32  1  0  0  0  0
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 28 30  1  0  0  0  0
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 31 34  1  0  0  0  0
 32 35  2  0  0  0  0
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 35 36  1  0  0  0  0
 38 39  2  0  0  0  0
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 40 42  2  0  0  0  0
 41 43  2  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <Mol_ID> (3,030)
3036

>  <Formula> (3,030)
C30H29F2N5O5S

>  <MolWeight> (3,030)
609.6435664

>  <Cat> (3,030)
S0356

>  <Name> (3,030)
Pulrodemstat (CC-90011) besylate

>  <Synonyms> (3,030)
LSD1-IN-7 benzenesulfonate

>  <Target> (3,030)
Histone Demethylase,LSD1

>  <Form> (3,030)
Besylate

>  <CAS> (3,030)
2097523-60-7

>  <URL> (3,030)
http://www.selleckchem.com/products/cc-90011.html

$$$$

csChFnd80/04182514562D

 40 43  0  0  0  0  0  0  0  0999 V2000
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 29 30  1  0  0  0  0
 25 30  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
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 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 31 36  2  0  0  0  0
 25 31  1  0  0  0  0
 26 37  1  0  0  0  0
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 39 40  1  0  0  0  0
 29 39  1  0  0  0  0
 24 28  1  0  0  0  0
 23 24  1  0  0  0  0
 13 20  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (3,031)
3037

>  <Formula> (3,031)
C33H33FO6

>  <MolWeight> (3,031)
544.6099232

>  <Cat> (3,031)
S0428

>  <Name> (3,031)
Etalocib

>  <Synonyms> (3,031)
LY293111, VML295

>  <Target> (3,031)
LTR

>  <Form> (3,031)
Free base

>  <CAS> (3,031)
161172-51-6

>  <URL> (3,031)
http://www.selleckchem.com/products/ly-293111.html

$$$$

csChFnd80/04182514562D

 27 30  0  0  0  0  0  0  0  0999 V2000
    1.9619    3.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12  7  1  0  0  0  0
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M  END
>  <Mol_ID> (3,032)
3038

>  <Formula> (3,032)
C21H18N4O2

>  <MolWeight> (3,032)
358.39322

>  <Cat> (3,032)
S0491

>  <Name> (3,032)
Manogepix (E1210)

>  <Synonyms> (3,032)
MGX, APX001A

>  <Target> (3,032)
Fungal

>  <Form> (3,032)
Free base

>  <CAS> (3,032)
936339-60-5

>  <URL> (3,032)
http://www.selleckchem.com/products/e1210.html

$$$$

csChFnd80/04182514562D

 32 35  0  0  0  0  0  0  0  0999 V2000
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 13  3  1  1  0  0  0
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M  END
>  <Mol_ID> (3,033)
3039

>  <Formula> (3,033)
C23H27FN4O4

>  <MolWeight> (3,033)
442.4832832

>  <Cat> (3,033)
S0504

>  <Name> (3,033)
SU14813

>  <Synonyms> (3,033)
SU 014813

>  <Target> (3,033)
c-Kit,PDGFR,VEGFR

>  <Form> (3,033)
Free base

>  <CAS> (3,033)
627908-92-3

>  <URL> (3,033)
http://www.selleckchem.com/products/su14813.html

$$$$

csChFnd80/04182514562D

 40 44  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,034)
3040

>  <Formula> (3,034)
C28H36N4O6S2

>  <MolWeight> (3,034)
588.73864

>  <Cat> (3,034)
S0733

>  <Name> (3,034)
Tegatrabetan (BC-2059)

>  <Synonyms> (3,034)
N/A

>  <Target> (3,034)
Wnt/beta-catenin

>  <Form> (3,034)
Free base

>  <CAS> (3,034)
1227637-23-1

>  <URL> (3,034)
http://www.selleckchem.com/products/tegatrabetan.html

$$$$

csChFnd80/04182514562D

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>  <Mol_ID> (3,035)
3041

>  <Formula> (3,035)
C26H23BrFN7O3

>  <MolWeight> (3,035)
580.4083232

>  <Cat> (3,035)
S0803

>  <Name> (3,035)
Danicopan (ACH-4471)

>  <Synonyms> (3,035)
ACH-0144471, ACH-CFDIS, ALXN 2040

>  <Target> (3,035)
Complement System

>  <Form> (3,035)
Free base

>  <CAS> (3,035)
1903768-17-1

>  <URL> (3,035)
http://www.selleckchem.com/products/danicopan.html

$$$$

csChFnd80/04182514562D

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>  <Mol_ID> (3,036)
3042

>  <Formula> (3,036)
C22H23ClFN3O2S

>  <MolWeight> (3,036)
447.9533232

>  <Cat> (3,036)
S0825

>  <Name> (3,036)
MDR-652

>  <Synonyms> (3,036)
N/A

>  <Target> (3,036)
TRP Channel

>  <Form> (3,036)
Free base

>  <CAS> (3,036)
1933528-96-1

>  <URL> (3,036)
http://www.selleckchem.com/products/mdr-652.html

$$$$

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 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  9 17  1  1  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 19  1  0  0  0  0
 21 26  1  0  0  0  0
  8 27  1  6  0  0  0
  7 28  1  6  0  0  0
M  END
>  <Mol_ID> (3,037)
3043

>  <Formula> (3,037)
C21H18BrNO3

>  <MolWeight> (3,037)
412.27652

>  <Cat> (3,037)
S0851

>  <Name> (3,037)
G-1

>  <Synonyms> (3,037)
LNS 8801

>  <Target> (3,037)
Estrogen/progestogen Receptor,GPR

>  <Form> (3,037)
Free base

>  <CAS> (3,037)
881639-98-1

>  <URL> (3,037)
http://www.selleckchem.com/products/g-1.html

$$$$

csChFnd80/04182514562D

 33 33  0  0  0  0  0  0  0  0999 V2000
    6.0623    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6375    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6375    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4871    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1866    5.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  1  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  5  7  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 14 22  2  0  0  0  0
 13 14  1  0  0  0  0
 12 13  1  0  0  0  0
 23 24  1  0  0  0  0
 10 23  1  1  0  0  0
 11 25  1  1  0  0  0
  1 10  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
  3 26  1  1  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 30 33  1  0  0  0  0
  2 33  1  6  0  0  0
M  END
>  <Mol_ID> (3,038)
3044

>  <Formula> (3,038)
C21H36N4O8

>  <MolWeight> (3,038)
472.53254

>  <Cat> (3,038)
S0861

>  <Name> (3,038)
Laninamivir Octanoate

>  <Synonyms> (3,038)
CS-8958, R-118958, Inavir, LANI

>  <Target> (3,038)
Influenza Virus,Neuraminidase

>  <Form> (3,038)
Free base

>  <CAS> (3,038)
203120-46-1

>  <URL> (3,038)
http://www.selleckchem.com/products/laninamivir-octanoate.html

$$$$

csChFnd80/04182514562D

 41 45  0  0  0  0  0  0  0  0999 V2000
    9.6992    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4833    2.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9109    2.0986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4833    0.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1254    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9109    0.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0585    2.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3364    2.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1254    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0585    0.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8461    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5474    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3364    0.6986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8461    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7619    2.0986    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6372    4.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.6986    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4213    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7619    0.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9729    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    6.2993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4213    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9729    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9729    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1909    2.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1909    4.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3984    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    8.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    6.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1909    6.2993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3984    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6094    2.0986    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    9.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7419    7.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  6  0  0  0
  9 13  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  2  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  1  1  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  2  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  2  0  0  0  0
 24 29  1  0  0  0  0
 25 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  2  0  0  0  0
 30 33  1  0  0  0  0
 30 34  1  0  0  0  0
 31 35  1  0  0  0  0
 31 36  2  0  0  0  0
 32 36  1  0  0  0  0
 32 37  1  0  0  0  0
 33 38  1  0  0  0  0
 34 39  1  0  0  0  0
 35 40  1  0  0  0  0
 38 41  1  0  0  0  0
 39 41  1  0  0  0  0
M  END
>  <Mol_ID> (3,039)
3045

>  <Formula> (3,039)
C29H31ClFN5O5

>  <MolWeight> (3,039)
584.0383432

>  <Cat> (3,039)
S0872

>  <Name> (3,039)
ASTX-029

>  <Synonyms> (3,039)
N/A

>  <Target> (3,039)
ERK

>  <Form> (3,039)
Free base

>  <CAS> (3,039)
2095719-92-7

>  <URL> (3,039)
http://www.selleckchem.com/products/astx-029.html

$$$$

csChFnd80/04182514562D

 29 32  0  0  0  0  0  0  0  0999 V2000
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.1998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.0998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4208    4.2076    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5536    6.1693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4903    5.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7903    3.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8903    5.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5903    3.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8903    2.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4903    2.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9903    3.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6903    2.7041    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.3903    3.9164    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.6903    5.1289    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.6998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  7 10  1  0  0  0  0
  7  2  2  0  0  0  0
  8  3  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
  4 12  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 20  2  0  0  0  0
 21 19  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 22 25  1  0  0  0  0
 15 17  1  0  0  0  0
  6 15  1  0  0  0  0
  1 29  2  0  0  0  0
M  END
>  <Mol_ID> (3,040)
3046

>  <Formula> (3,040)
C17H10F3N5O3S

>  <MolWeight> (3,040)
421.3532096

>  <Cat> (3,040)
S0878

>  <Name> (3,040)
AT-001

>  <Synonyms> (3,040)
Aldose reductase-IN-1

>  <Target> (3,040)
Aldose Reductase

>  <Form> (3,040)
Free base

>  <CAS> (3,040)
1355612-71-3

>  <URL> (3,040)
http://www.selleckchem.com/products/at-001.html

$$$$

csChFnd80/04182514562D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.4422    2.4249    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    3.7422    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4422    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8422    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8422    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8046    3.7772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0899    2.7872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7276    4.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3753    4.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1629    3.8019    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3899    1.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    1.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5848    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (3,041)
3047

>  <Formula> (3,041)
C7H15Cl2N2O2P

>  <MolWeight> (3,041)
261.085961

>  <Cat> (3,041)
S1217

>  <Name> (3,041)
Cyclophosphamide

>  <Synonyms> (3,041)
NSC 26271,Endoxan, Cytoxan, Neosar, Procytox, Revimmune, Cytophosphane

>  <Target> (3,041)
DNA/RNA Synthesis

>  <Form> (3,041)
Free base

>  <CAS> (3,041)
50-18-0

>  <URL> (3,041)
http://www.selleckchem.com/products/Clafen.html

$$$$

csChFnd80/04182514562D

 29 30  0  0  0  0  0  0  0  0999 V2000
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406.4727

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Tosedostat (CHR2797)

>  <Target> (3,042)
Aminopeptidase

>  <Form> (3,042)
Free base

>  <CAS> (3,042)
238750-77-1

>  <URL> (3,042)
http://www.selleckchem.com/products/CHR-2797(Tosedostat).html

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csChFnd80/04182514562D

 33 35  0  0  0  0  0  0  0  0999 V2000
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3049

>  <Formula> (3,043)
C22H20F5N3O3

>  <MolWeight> (3,043)
469.404516

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S1575

>  <Name> (3,043)
RO4929097

>  <Synonyms> (3,043)
RG-4733

>  <Target> (3,043)
Beta Amyloid,Notch,Secretase

>  <Form> (3,043)
Free base

>  <CAS> (3,043)
847925-91-1

>  <URL> (3,043)
http://www.selleckchem.com/products/RO4929097.html

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csChFnd80/04182514562D

 35 39  0  0  0  0  0  0  0  0999 V2000
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3050

>  <Formula> (3,044)
C26H22FN7O

>  <MolWeight> (3,044)
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>  <Cat> (3,044)
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>  <Name> (3,044)
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>  <Synonyms> (3,044)
AG-013958

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VEGFR

>  <Form> (3,044)
Free base

>  <CAS> (3,044)
319460-94-1

>  <URL> (3,044)
http://www.selleckchem.com/products/ag-13958.html

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csChFnd80/04182514562D

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>  <Formula> (3,045)
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>  <Cat> (3,045)
S2345

>  <Name> (3,045)
Podophyllotoxin (Podofilox)

>  <Synonyms> (3,045)
Condylox,Podofilox

>  <Target> (3,045)
5-alpha Reductase

>  <Form> (3,045)
Free base

>  <CAS> (3,045)
518-28-5

>  <URL> (3,045)
http://www.selleckchem.com/products/Podophyllotoxin(Podofilox).html

$$$$

csChFnd80/04182514562D

 27 31  0  0  0  0  0  0  0  0999 V2000
    7.0056    5.8406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9703    4.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1851    4.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1498    3.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3982    5.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8527    5.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7573    3.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    6.5360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6418    4.4334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7220    2.0073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1802    6.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1145    1.8639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6358    7.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3629    4.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278    5.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9351    2.9983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2187    6.8315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    7.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6867    0.5863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3643    1.6657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080    8.6282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8226    0.6111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2169    4.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031    5.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0823    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  5  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  3  1  0  0  0  0
  7  3  2  0  0  0  0
  8 11  1  0  0  0  0
  9  6  1  0  0  0  0
 10  4  1  0  0  0  0
 11  1  1  0  0  0  0
 12 10  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 15  2  1  0  0  0  0
 16  9  2  0  0  0  0
 17 15  1  0  0  0  0
 18  5  2  0  0  0  0
 19 13  1  0  0  0  0
 20 12  2  0  0  0  0
 10 21  1  1  0  0  0
 22 19  1  0  0  0  0
 10 23  1  0  0  0  0
 24 16  1  0  0  0  0
 25 24  2  0  0  0  0
 26 19  2  0  0  0  0
 27 23  1  0  0  0  0
  6  8  2  0  0  0  0
  7  4  1  0  0  0  0
 12 17  1  0  0  0  0
 16 13  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (3,046)
3052

>  <Formula> (3,046)
C20H17N3O4

>  <MolWeight> (3,046)
363.36668

>  <Cat> (3,046)
S2653

>  <Name> (3,046)
9-amino-CPT (9-Aminocamptothecin)

>  <Synonyms> (3,046)
9-AC, Aminocamptothecin, 9-amino-20(S)-camptothecin

>  <Target> (3,046)
Topoisomerase

>  <Form> (3,046)
Free base

>  <CAS> (3,046)
91421-43-1

>  <URL> (3,046)
http://www.selleckchem.com/products/9-amino-cpt.html

$$$$

csChFnd80/04182514562D

 36 39  0  0  0  0  0  0  0  0999 V2000
   14.5235    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.9644    1.3719    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    7.7762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.5762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.9762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    5.6762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1635    8.5247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1472    4.2277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4319    6.3470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    9.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248   12.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497   11.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    8.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    9.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    8.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1635    5.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4319    7.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    6.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3515    3.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3353    2.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5719    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5396    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7762    3.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7601    2.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 33  1  0  0  0  0
  2 35  1  0  0  0  0
  3 28  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 17  1  0  0  0  0
  6 21  1  0  0  0  0
  6 28  1  0  0  0  0
  7 24  1  0  0  0  0
  7 27  2  0  0  0  0
  8 26  1  0  0  0  0
  8 29  1  0  0  0  0
  9 26  2  0  0  0  0
  9 27  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 18 19  3  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 25  2  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 28 32  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 33  1  0  0  0  0
 31 34  2  0  0  0  0
 32 36  2  0  0  0  0
 33 35  2  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (3,047)
3053

>  <Formula> (3,047)
C27H28ClFN6O

>  <MolWeight> (3,047)
507.0022232

>  <Cat> (3,047)
S2733

>  <Name> (3,047)
AV-412 free base

>  <Synonyms> (3,047)
MP-412 free base

>  <Target> (3,047)
EGFR

>  <Form> (3,047)
Free base

>  <CAS> (3,047)
451492-95-8

>  <URL> (3,047)
http://www.selleckchem.com/products/av-412-free-base.html

$$$$

csChFnd80/04182514562D

 34 38  0  0  0  0  0  0  0  0999 V2000
    8.1315    7.2518    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.7216    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3127    4.8337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7655   10.7220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3477    1.0083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3091    3.4677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7621    9.3560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9091    3.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0362    2.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    0.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8705    1.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1820    2.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6498    2.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1511    0.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9166    4.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9240    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5688    2.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1039    1.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1280    5.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3694   10.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1883   13.0355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1847   11.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3996   14.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5844   13.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3961   12.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0036   14.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 33  1  0  0  0  0
  3 15  2  0  0  0  0
  4 28  2  0  0  0  0
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  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  7 24  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  9 13  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  2  0  0  0  0
 31 34  2  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (3,048)
3054

>  <Formula> (3,048)
C27H21ClFN3O2

>  <MolWeight> (3,048)
473.9259432

>  <Cat> (3,048)
S2815

>  <Name> (3,048)
Lixivaptan (VPA-985)

>  <Synonyms> (3,048)
CRTX 080, WAY VPA 985

>  <Target> (3,048)
Vasopressin Receptor

>  <Form> (3,048)
Free base

>  <CAS> (3,048)
168079-32-1

>  <URL> (3,048)
http://www.selleckchem.com/products/lixivaptan.html

$$$$

csChFnd80/04182514562D

 41 42  0  0  0  0  0  0  0  0999 V2000
    1.2124    7.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6547    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    6.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    8.4547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3273    2.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273    1.5399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6796    2.3899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2920    3.0899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6796    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4671    0.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6695    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373   11.9547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    9.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5915    5.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9438    5.3798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7526    3.8609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  1  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 11  1  1  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  4 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 14  1  0  0  0  0
 14 18  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 18  1  0  0  0  0
 24 26  2  0  0  0  0
 23 27  1  6  0  0  0
  1 28  2  0  0  0  0
  3 29  1  6  0  0  0
 15 30  1  0  0  0  0
 19 31  1  6  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 24 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 10  9  1  0  0  0  0
 39 40  2  0  0  0  0
 35 39  1  0  0  0  0
 39 10  1  0  0  0  0
  3 41  1  0  0  0  0
 41  7  1  0  0  0  0
M  END
>  <Mol_ID> (3,049)
3055

>  <Formula> (3,049)
C24H36N4O6S2

>  <MolWeight> (3,049)
540.69584

>  <Cat> (3,049)
S3020

>  <Name> (3,049)
Romidepsin

>  <Synonyms> (3,049)
FK228, Depsipeptide, FR 901228, NSC 630176,

>  <Target> (3,049)
Apoptosis related,HDAC

>  <Form> (3,049)
Free base

>  <CAS> (3,049)
128517-07-7

>  <URL> (3,049)
http://www.selleckchem.com/products/Romidepsin-FK228.html

$$$$

csChFnd80/04182514562D

 37 41  0  0  0  0  0  0  0  0999 V2000
    2.4207    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.1976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2903    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2903    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    0.7024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6556    0.2698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4785    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6556    2.5351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8737    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5737    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9737    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6737    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9737    2.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5737    2.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8761    3.8231    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 25  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 31  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
>  <Mol_ID> (3,050)
3056

>  <Formula> (3,050)
C25H14F7N5

>  <MolWeight> (3,050)
517.4009824

>  <Cat> (3,050)
S3395

>  <Name> (3,050)
Tegobuvir

>  <Synonyms> (3,050)
TGV, GS 333126, GS-9190

>  <Target> (3,050)
HCV Protease

>  <Form> (3,050)
Free base

>  <CAS> (3,050)
1000787-75-6

>  <URL> (3,050)
http://www.selleckchem.com/products/tegobuvir.html

$$$$

csChFnd80/04182514562D

 48 50  0  0  0  0  0  0  0  0999 V2000
   11.7396   14.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7396   13.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9520   12.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1645   13.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1645   14.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9520   15.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3727   15.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5809   14.9541    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.3727   17.0468    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.5809   16.3492    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.5314   12.8565    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3231   13.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5314   11.4613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3189   10.7613    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3189    9.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5314    8.6613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7438    9.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7438   10.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3231   14.9492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1149   15.6468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5314    7.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8314    6.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5314    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9314    4.8413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6314    6.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9314    7.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1838    7.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6289    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9314    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0241    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5314    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8314    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5314    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9314    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6314    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8338    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0265    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1065   11.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.9318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.9270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.2270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.2270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.0270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.4270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896    7.6893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 21 27  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 29  1  0  0  0  0
 31 36  1  0  0  0  0
 35 37  1  0  0  0  0
 14 38  1  6  0  0  0
 11 12  1  1  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 40 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 39 46  1  0  0  0  0
 40 47  1  0  0  0  0
 42 48  1  0  0  0  0
M  END
>  <Mol_ID> (3,051)
3057

>  <Formula> (3,051)
C32H42F3N5O6

>  <MolWeight> (3,051)
649.7009896

>  <Cat> (3,051)
S3494

>  <Name> (3,051)
Vicriviroc maleate

>  <Synonyms> (3,051)
SCH-417690 maleate, SCH-D maleate

>  <Target> (3,051)
CCR,HIV Protease

>  <Form> (3,051)
Maleate

>  <CAS> (3,051)
599179-03-0

>  <URL> (3,051)
http://www.selleckchem.com/products/vicriviroc-maleate.html

$$$$

csChFnd80/04182514562D

 16 14  0  0  0  0  0  0  0  0999 V2000
    6.0676    1.4190    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.4201    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.6914    1.4229    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    6.0676    2.8187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0676    0.0193    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.4670    1.4190    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.6676    1.4190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0248    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6251    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8557    3.5184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    4.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8567    4.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6394    2.8173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6406    5.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4233    3.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  4 11  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
>  <Mol_ID> (3,052)
3058

>  <Formula> (3,052)
C6H4NNa2O6P

>  <MolWeight> (3,052)
263.052361

>  <Cat> (3,052)
S4614

>  <Name> (3,052)
PNPP

>  <Synonyms> (3,052)
p-nitrophenyl phosphonate

>  <Target> (3,052)
Dyes

>  <Form> (3,052)
Free base

>  <CAS> (3,052)
4264-83-9

>  <URL> (3,052)
http://www.selleckchem.com/products/pnpp.html

$$$$

csChFnd80/04182514562D

 62 63  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,053)
3059

>  <Formula> (3,053)
C35H44I6N6O15

>  <MolWeight> (3,053)
1550.18188

>  <Cat> (3,053)
S5218

>  <Name> (3,053)
Iodixanol

>  <Synonyms> (3,053)
N/A

>  <Target> (3,053)
Others

>  <Form> (3,053)
Free base

>  <CAS> (3,053)
92339-11-2

>  <URL> (3,053)
http://www.selleckchem.com/products/iodixanol.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (3,054)
3060

>  <Formula> (3,054)
C28H30N4O5

>  <MolWeight> (3,054)
502.5616

>  <Cat> (3,054)
S6145

>  <Name> (3,054)
PF-05221304

>  <Synonyms> (3,054)
NSC 170984, R 6238, STAT5 Inhibitor III

>  <Target> (3,054)
Acetyl-CoA carboxylase

>  <Form> (3,054)
Free base

>  <CAS> (3,054)
1370448-25-1

>  <URL> (3,054)
http://www.selleckchem.com/products/pf-05221304.html

$$$$

csChFnd80/04182514562D

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 21 23  1  0  0  0  0
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M  END
>  <Mol_ID> (3,055)
3061

>  <Formula> (3,055)
C20H23F3N4O3S

>  <MolWeight> (3,055)
456.4818296

>  <Cat> (3,055)
S6549

>  <Name> (3,055)
PBTZ169

>  <Synonyms> (3,055)
macozinone

>  <Target> (3,055)
Antibiotics,Bacterial

>  <Form> (3,055)
Free base

>  <CAS> (3,055)
1377239-83-2

>  <URL> (3,055)
http://www.selleckchem.com/products/pbtz169.html

$$$$

csChFnd80/04182514562D

 24 25  0  0  0  0  0  0  0  0999 V2000
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    4.1498    8.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6290    3.9511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  7  1  0  0  0  0
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  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  2  0  0  0  0
 19 23  2  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (3,056)
3062

>  <Formula> (3,056)
C17H15Cl3N4

>  <MolWeight> (3,056)
381.6868

>  <Cat> (3,056)
S6594

>  <Name> (3,056)
Liarozole dihydrochloride

>  <Target> (3,056)
P450 (e.g. CYP17)

>  <Form> (3,056)
Dihydrochloride

>  <CAS> (3,056)
1883548-96-6

>  <URL> (3,056)
http://www.selleckchem.com/products/liarozole-dihydrochloride.html

$$$$

csChFnd80/04182514562D

 30 34  0  0  0  0  0  0  0  0999 V2000
    3.4315    4.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4315    2.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6439    2.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8564    2.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8564    4.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6439    4.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7005    3.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6904    4.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9417    6.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  2  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 24  1  0  0  0  0
 27 29  1  0  0  0  0
  3 30  2  0  0  0  0
M  END
>  <Mol_ID> (3,057)
3063

>  <Formula> (3,057)
C23H27N5O2

>  <MolWeight> (3,057)
405.49278

>  <Cat> (3,057)
S6672

>  <Name> (3,057)
PF-05175157

>  <Synonyms> (3,057)
N/A

>  <Target> (3,057)
Acetyl-CoA carboxylase

>  <Form> (3,057)
Free base

>  <CAS> (3,057)
1301214-47-0

>  <URL> (3,057)
http://www.selleckchem.com/products/pf-05175157.html

$$$$

csChFnd80/04182514562D

 24 26  0  0  0  0  0  0  0  0999 V2000
    4.8498    2.8001    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0624    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7619    2.1001    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1246    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2 13  1  0  0  0  0
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  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (3,058)
3064

>  <Formula> (3,058)
C20H23ClFNO

>  <MolWeight> (3,058)
347.8541232

>  <Cat> (3,058)
S6731

>  <Name> (3,058)
Eliprodil (SL-820715)

>  <Synonyms> (3,058)
N/A

>  <Target> (3,058)
NMDAR

>  <Form> (3,058)
Free base

>  <CAS> (3,058)
119431-25-3

>  <URL> (3,058)
http://www.selleckchem.com/products/eliprodil.html

$$$$

csChFnd80/04182514562D

 29 31  0  0  0  0  0  0  0  0999 V2000
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    5.5497    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    1.5875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6993    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    5.5999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7615    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5491    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1 12  1  0  0  0  0
  1 18  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
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 10 28  1  0  0  0  0
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 24 25  2  0  0  0  0
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 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (3,059)
3065

>  <Formula> (3,059)
C18H16F4N2O4S

>  <MolWeight> (3,059)
432.3892528

>  <Cat> (3,059)
S6757

>  <Name> (3,059)
NVR 3-778

>  <Synonyms> (3,059)
N/A

>  <Target> (3,059)
Others

>  <Form> (3,059)
Free base

>  <CAS> (3,059)
1445790-55-5

>  <URL> (3,059)
http://www.selleckchem.com/products/nvr-3-778.html

$$$$

csChFnd80/04182514562D

 34 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,060)
3066

>  <Formula> (3,060)
C23H18Cl2F3NO4S

>  <MolWeight> (3,060)
532.3595296

>  <Cat> (3,060)
S6767

>  <Name> (3,060)
GSK805

>  <Synonyms> (3,060)
JNJ 56914845, GSK-2336805

>  <Target> (3,060)
Others

>  <Form> (3,060)
Free base

>  <CAS> (3,060)
1426802-50-7

>  <URL> (3,060)
http://www.selleckchem.com/products/gsk805.html

$$$$

csChFnd80/04182514562D

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 30  9  1  6  0  0  0
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M  END
>  <Mol_ID> (3,061)
3067

>  <Formula> (3,061)
C29H40N6O

>  <MolWeight> (3,061)
488.6675

>  <Cat> (3,061)
S6839

>  <Name> (3,061)
MRX-2843

>  <Synonyms> (3,061)
UNC2371

>  <Target> (3,061)
FLT3,Mertk

>  <Form> (3,061)
Free base

>  <CAS> (3,061)
1429882-07-4

>  <URL> (3,061)
http://www.selleckchem.com/products/mrx-2843.html

$$$$

csChFnd80/04182514562D

 41 44  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,062)
3068

>  <Formula> (3,062)
C30H28Cl2FN5O3

>  <MolWeight> (3,062)
596.4794232

>  <Cat> (3,062)
S6897

>  <Name> (3,062)
Epertinib hydrochloride

>  <Synonyms> (3,062)
Epertinib HCl, S-222611 hydrochloride, S-222611 HCl

>  <Target> (3,062)
EGFR,HER2

>  <Form> (3,062)
Hydrochloride

>  <CAS> (3,062)
2071195-74-7

>  <URL> (3,062)
http://www.selleckchem.com/products/epertinib-hydrochloride.html

$$$$

csChFnd80/04182514562D

 46 45  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,063)
3069

>  <Formula> (3,063)
C26H42N6O12S2

>  <MolWeight> (3,063)
694.77468

>  <Cat> (3,063)
S6961

>  <Name> (3,063)
Foxy-5

>  <Synonyms> (3,063)
N/A

>  <Target> (3,063)
Wnt/beta-catenin

>  <Form> (3,063)
Free base

>  <CAS> (3,063)
881188-51-8

>  <URL> (3,063)
http://www.selleckchem.com/products/foxy5.html

$$$$

csChFnd80/04182514562D

 10 11  0  0  0  0  0  0  0  0999 V2000
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    3.8303    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.7219    3.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  1  1  6  0  0  0
  1  9  1  0  0  0  0
  6  2  1  6  0  0  0
  2 10  1  0  0  0  0
  7  3  1  1  0  0  0
  8  4  1  6  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (3,064)
3070

>  <Formula> (3,064)
C6H10O4

>  <MolWeight> (3,064)
146.1412

>  <Cat> (3,064)
S6984

>  <Name> (3,064)
Dianhydrogalactitol (VAL-083)

>  <Synonyms> (3,064)
Dianhydrodulcitol, Dulcitol Diepoxide

>  <Target> (3,064)
DNA alkylator

>  <Form> (3,064)
Free base

>  <CAS> (3,064)
23261-20-3

>  <URL> (3,064)
http://www.selleckchem.com/products/dianhydrogalactitol-val-083.html

$$$$

csChFnd80/04182514562D

 33 33  0  0  0  0  0  0  0  0999 V2000
    4.2001    3.6375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6001    3.6375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1001    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.2004   10.9121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  1  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  6  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (3,065)
3071

>  <Formula> (3,065)
C22H30FN3O7

>  <MolWeight> (3,065)
467.4879032

>  <Cat> (3,065)
S7023

>  <Name> (3,065)
Z-VAD-FMK

>  <Synonyms> (3,065)
Z-VAD(OMe)-FMK

>  <Target> (3,065)
Caspase

>  <Form> (3,065)
Free base

>  <CAS> (3,065)
187389-52-2

>  <URL> (3,065)
http://www.selleckchem.com/products/z-vad-fmk.html

$$$$

csChFnd80/04182514562D

 31 35  0  0  0  0  0  0  0  0999 V2000
    5.2303    3.9925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8093    3.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9555    1.8483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2344    1.2789    0.0000 S   0  0  0  0  0  6  0  0  0  0  0  0
   15.6651    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5135    0.7095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8040    2.5578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1758    6.2199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9080    3.7558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8676    4.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3386    2.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6551    3.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8676    6.0926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2774    4.0469    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1 15  1  0  0  0  0
 23  1  1  6  0  0  0
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 21  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  2  0  0  0  0
 22  8  1  6  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 18  9  1  1  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  2  0  0  0  0
 27 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
>  <Mol_ID> (3,066)
3072

>  <Formula> (3,066)
C21H25N5O4S

>  <MolWeight> (3,066)
443.5193

>  <Cat> (3,066)
S7109

>  <Name> (3,066)
Pevonedistat (MLN4924)

>  <Target> (3,066)
E1 Activating

>  <Form> (3,066)
Free base

>  <CAS> (3,066)
905579-51-3

>  <URL> (3,066)
http://www.selleckchem.com/products/mln-4924.html

$$$$

csChFnd80/04182514562D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.6082    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6082    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 11  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (3,067)
3073

>  <Formula> (3,067)
C15H17ClFNO4S

>  <MolWeight> (3,067)
361.8161832

>  <Cat> (3,067)
S7455

>  <Name> (3,067)
Resatorvid (TAK-242)

>  <Synonyms> (3,067)
CLI-095

>  <Target> (3,067)
Autophagy,Interleukins,MyD88,TLR,TNF-alpha,TRIF

>  <Form> (3,067)
Free base

>  <CAS> (3,067)
243984-11-4

>  <URL> (3,067)
http://www.selleckchem.com/products/resatorvid.html

$$$$

csChFnd80/04182514562D

 31 34  0  0  0  0  0  0  0  0999 V2000
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   13.3368    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1193    2.9611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0621    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7 24  1  0  0  0  0
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 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
>  <Mol_ID> (3,068)
3074

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C21H18ClFN6O2

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440.8580232

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S7554

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Ravoxertinib (GDC-0994)

>  <Synonyms> (3,068)
N/A

>  <Target> (3,068)
ERK

>  <Form> (3,068)
Free base

>  <CAS> (3,068)
1453848-26-4

>  <URL> (3,068)
http://www.selleckchem.com/products/gdc-0994.html

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>  <Mol_ID> (3,069)
3075

>  <Formula> (3,069)
C25H23F3N4O2

>  <MolWeight> (3,069)
468.4709296

>  <Cat> (3,069)
S8563

>  <Name> (3,069)
TVB-3664

>  <Synonyms> (3,069)
N/A

>  <Target> (3,069)
Fatty Acid Synthase

>  <Form> (3,069)
Free base

>  <CAS> (3,069)
2097262-58-1

>  <URL> (3,069)
http://www.selleckchem.com/products/tvb-3664.html

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csChFnd80/04182514562D

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>  <Mol_ID> (3,070)
3076

>  <Formula> (3,070)
C19H18F3N5O2S

>  <MolWeight> (3,070)
437.4387296

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S8600

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Elenbecestat

>  <Synonyms> (3,070)
E2609

>  <Target> (3,070)
BACE

>  <Form> (3,070)
Free base

>  <CAS> (3,070)
1388651-30-6

>  <URL> (3,070)
http://www.selleckchem.com/products/elenbecestat.html

$$$$

csChFnd80/04182514562D

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>  <Mol_ID> (3,071)
3077

>  <Formula> (3,071)
C20H21FN6O

>  <MolWeight> (3,071)
380.4187432

>  <Cat> (3,071)
S8636

>  <Name> (3,071)
Selitrectinib (LOXO-195)

>  <Synonyms> (3,071)
BAY 2731954

>  <Target> (3,071)
Trk receptor

>  <Form> (3,071)
Free base

>  <CAS> (3,071)
2097002-61-2

>  <URL> (3,071)
http://www.selleckchem.com/products/loxo-195.html

$$$$

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>  <MolWeight> (3,072)
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>  <Synonyms> (3,072)
N/A

>  <Target> (3,072)
IAP

>  <Form> (3,072)
Free base

>  <CAS> (3,072)
1799328-86-1

>  <URL> (3,072)
http://www.selleckchem.com/products/astx660.html

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3079

>  <Formula> (3,073)
C24H24F2N8O2

>  <MolWeight> (3,073)
494.4965664

>  <Cat> (3,073)
S8708

>  <Name> (3,073)
AZD0364 (ATG-017)

>  <Synonyms> (3,073)
N/A

>  <Target> (3,073)
ERK

>  <Form> (3,073)
Free base

>  <CAS> (3,073)
2097416-76-5

>  <URL> (3,073)
http://www.selleckchem.com/products/azd0364.html

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csChFnd80/04182514562D

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>  <Mol_ID> (3,074)
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>  <Formula> (3,074)
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>  <MolWeight> (3,074)
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>  <Cat> (3,074)
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>  <Name> (3,074)
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>  <Synonyms> (3,074)
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>  <Target> (3,074)
c-RET

>  <Form> (3,074)
Free base

>  <CAS> (3,074)
2097132-94-8

>  <URL> (3,074)
http://www.selleckchem.com/products/blu-667.html

$$$$

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>  <Formula> (3,075)
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>  <MolWeight> (3,075)
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>  <Cat> (3,075)
S8718

>  <Name> (3,075)
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>  <Synonyms> (3,075)
N/A

>  <Target> (3,075)
phosphatase

>  <Form> (3,075)
Free base

>  <CAS> (3,075)
2172651-73-7

>  <URL> (3,075)
http://www.selleckchem.com/products/rmc-4550.html

$$$$

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M  END
>  <Mol_ID> (3,076)
3082

>  <Formula> (3,076)
C15H11ClFN5

>  <MolWeight> (3,076)
315.7327432

>  <Cat> (3,076)
S8720

>  <Name> (3,076)
Imaradenant (AZD4635)

>  <Synonyms> (3,076)
HTL1071

>  <Target> (3,076)
Adenosine Receptor

>  <Form> (3,076)
Free base

>  <CAS> (3,076)
1321514-06-0

>  <URL> (3,076)
http://www.selleckchem.com/products/adz-4635.html

$$$$

csChFnd80/04182514562D

 30 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,077)
3083

>  <Formula> (3,077)
C22H31ClN6O

>  <MolWeight> (3,077)
430.97414

>  <Cat> (3,077)
S8722

>  <Name> (3,077)
Samuraciclib hydrochloride (ICEC0942 hydrochloride)

>  <Synonyms> (3,077)
CT7001 hydrochloride

>  <Target> (3,077)
Apoptosis related,CDK

>  <Form> (3,077)
Hydrochloride

>  <CAS> (3,077)
1805789-54-1

>  <URL> (3,077)
http://www.selleckchem.com/products/icec0942-hydrochloride.html

$$$$

csChFnd80/04182514562D

 34 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,078)
3084

>  <Formula> (3,078)
C24H26ClF2N5O2

>  <MolWeight> (3,078)
489.9453464

>  <Cat> (3,078)
S8782

>  <Name> (3,078)
LY3295668

>  <Synonyms> (3,078)
AK-01

>  <Target> (3,078)
Aurora Kinase

>  <Form> (3,078)
Free base

>  <CAS> (3,078)
1919888-06-4

>  <URL> (3,078)
http://www.selleckchem.com/products/ly3295668.html

$$$$

csChFnd80/04182514562D

 38 42  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,079)
3085

>  <Formula> (3,079)
C25H28ClN5O5S2

>  <MolWeight> (3,079)
578.10332

>  <Cat> (3,079)
S8829

>  <Name> (3,079)
Subasumstat (TAK-981)

>  <Synonyms> (3,079)
N/A

>  <Target> (3,079)
SUMO

>  <Form> (3,079)
Free base

>  <CAS> (3,079)
1858276-04-6

>  <URL> (3,079)
http://www.selleckchem.com/products/tak-981.html

$$$$

csChFnd80/04182514562D

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>  <Formula> (3,080)
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>  <Target> (3,080)
Ras

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Free base

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2296729-00-3

>  <URL> (3,080)
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>  <Synonyms> (3,081)
N/A

>  <Target> (3,081)
Galectin

>  <Form> (3,081)
Free base

>  <CAS> (3,081)
1978336-61-6

>  <URL> (3,081)
http://www.selleckchem.com/products/gb1107.html

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>  <Formula> (3,082)
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>  <MolWeight> (3,082)
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>  <Cat> (3,082)
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>  <Synonyms> (3,082)
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>  <CAS> (3,082)
1848959-10-3

>  <URL> (3,082)
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M  END
>  <Mol_ID> (3,083)
3089

>  <Formula> (3,083)
C26H34F3N7O4S

>  <MolWeight> (3,083)
597.6528696

>  <Cat> (3,083)
S8851

>  <Name> (3,083)
Elexacaftor (VX-445)

>  <Synonyms> (3,083)
N/A

>  <Target> (3,083)
CFTR

>  <Form> (3,083)
Free base

>  <CAS> (3,083)
2216712-66-0

>  <URL> (3,083)
http://www.selleckchem.com/products/elexacaftor.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (3,084)
3090

>  <Formula> (3,084)
C20H41Cl3N4O2

>  <MolWeight> (3,084)
475.92414

>  <Cat> (3,084)
S8858

>  <Name> (3,084)
GSK3368715 (EPZ019997) 3HCl

>  <Target> (3,084)
PRMT

>  <Form> (3,084)
Trihydrochloride

>  <CAS> (3,084)
2227587-26-8

>  <URL> (3,084)
http://www.selleckchem.com/products/gsk3368715.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (3,085)
3091

>  <Formula> (3,085)
C27H23F6NO6S

>  <MolWeight> (3,085)
603.5300392

>  <Cat> (3,085)
S8860

>  <Name> (3,085)
Cintirorgon (LYC-55716)

>  <Synonyms> (3,085)
N/A

>  <Target> (3,085)
ROR

>  <Form> (3,085)
Free base

>  <CAS> (3,085)
2055536-64-4

>  <URL> (3,085)
http://www.selleckchem.com/products/cintirorgon-lyc-55716.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (3,086)
3092

>  <Formula> (3,086)
C17H18N4O3

>  <MolWeight> (3,086)
326.34982

>  <Cat> (3,086)
S8869

>  <Name> (3,086)
UNBS5162

>  <Synonyms> (3,086)
N/A

>  <Target> (3,086)
CXCR

>  <Form> (3,086)
Free base

>  <CAS> (3,086)
956590-23-1

>  <URL> (3,086)
http://www.selleckchem.com/products/unbs5162.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (3,087)
3093

>  <Formula> (3,087)
C29H29Cl3FN3O4

>  <MolWeight> (3,087)
608.9156632

>  <Cat> (3,087)
S8881

>  <Name> (3,087)
DS-1001b (DS 1001)

>  <Synonyms> (3,087)
DS-1001

>  <Target> (3,087)
Dehydrogenase

>  <Form> (3,087)
Free base

>  <CAS> (3,087)
1898207-64-1

>  <URL> (3,087)
http://www.selleckchem.com/products/ds-1001b.html

$$$$

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M  END
>  <Mol_ID> (3,088)
3094

>  <Formula> (3,088)
C32H35ClFN7O2

>  <MolWeight> (3,088)
604.1174032

>  <Cat> (3,088)
S8884

>  <Name> (3,088)
Adagrasib (MRTX849)

>  <Synonyms> (3,088)
N/A

>  <Target> (3,088)
Ras

>  <Form> (3,088)
Free base

>  <CAS> (3,088)
2326521-71-3

>  <URL> (3,088)
http://www.selleckchem.com/products/mrtx849.html

$$$$

csChFnd80/04182514562D

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>  <Mol_ID> (3,089)
3095

>  <Formula> (3,089)
C9H14F2N2O3S

>  <MolWeight> (3,089)
268.2808664

>  <Cat> (3,089)
S8890

>  <Name> (3,089)
MK-8719

>  <Synonyms> (3,089)
N/A

>  <Target> (3,089)
OGA

>  <Form> (3,089)
Free base

>  <CAS> (3,089)
1382799-40-7

>  <URL> (3,089)
http://www.selleckchem.com/products/mk-8719.html

$$$$

csChFnd80/04182514562D

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>  <Mol_ID> (3,090)
3096

>  <Formula> (3,090)
C17H19N5OS

>  <MolWeight> (3,090)
341.43066

>  <Cat> (3,090)
S8925

>  <Name> (3,090)
Simurosertib

>  <Synonyms> (3,090)
TAK-931

>  <Target> (3,090)
CDK

>  <Form> (3,090)
Free base

>  <CAS> (3,090)
1330782-76-7

>  <URL> (3,090)
http://www.selleckchem.com/products/simurosertib.html

$$$$

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M  END
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>  <Formula> (3,091)
C26H34ClN3O4

>  <MolWeight> (3,091)
488.01886

>  <Cat> (3,091)
S8926

>  <Name> (3,091)
Valemetostat (DS-3201)

>  <Synonyms> (3,091)
DS-3201b

>  <Target> (3,091)
EZH1/2

>  <Form> (3,091)
Free base

>  <CAS> (3,091)
1809336-39-7

>  <URL> (3,091)
http://www.selleckchem.com/products/valemetostat-ds-3201.html

$$$$

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3098

>  <Formula> (3,092)
C28H44N4O8

>  <MolWeight> (3,092)
564.67096

>  <Cat> (3,092)
S8939

>  <Name> (3,092)
Mizagliflozin (KWA 0711)

>  <Synonyms> (3,092)
N/A

>  <Target> (3,092)
SGLT

>  <Form> (3,092)
Free base

>  <CAS> (3,092)
666843-10-3

>  <URL> (3,092)
http://www.selleckchem.com/products/mizagliflozin.html

$$$$

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>  <Mol_ID> (3,093)
3099

>  <Formula> (3,093)
C51H34N6Na6O23S6

>  <MolWeight> (3,093)
1429.17068

>  <Cat> (3,093)
S8942

>  <Name> (3,093)
Suramin sodium salt

>  <Synonyms> (3,093)
Suramin hexasodium salt

>  <Target> (3,093)
DNA/RNA Synthesis,Sirtuin,Topoisomerase

>  <Form> (3,093)
Sodium salt

>  <CAS> (3,093)
129-46-4

>  <URL> (3,093)
http://www.selleckchem.com/products/suramin-sodium-salt.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (3,094)
3100

>  <Formula> (3,094)
C30H30F2N6O3

>  <MolWeight> (3,094)
560.5944064

>  <Cat> (3,094)
S8955

>  <Name> (3,094)
Sotorasib (AMG510) racemate

>  <Synonyms> (3,094)
N/A

>  <Target> (3,094)
Ras

>  <Form> (3,094)
Free base

>  <CAS> (3,094)
2252403-56-6

>  <URL> (3,094)
http://www.selleckchem.com/products/amg-510-racemate.html

$$$$

csChFnd80/04182514562D

 34 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,095)
3101

>  <Formula> (3,095)
C24H28F4N6

>  <MolWeight> (3,095)
476.5129328

>  <Cat> (3,095)
S8958

>  <Name> (3,095)
Camizestrant (AZD9833)

>  <Synonyms> (3,095)
N/A

>  <Target> (3,095)
Estrogen/progestogen Receptor

>  <Form> (3,095)
Free base

>  <CAS> (3,095)
2222844-89-3

>  <URL> (3,095)
http://www.selleckchem.com/products/azd9833.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (3,096)
3102

>  <Formula> (3,096)
C29H27NO8

>  <MolWeight> (3,096)
517.52658

>  <Cat> (3,096)
S8966

>  <Name> (3,096)
T-5224

>  <Synonyms> (3,096)
N/A

>  <Target> (3,096)
Interleukins,MMP

>  <Form> (3,096)
Free base

>  <CAS> (3,096)
530141-72-1

>  <URL> (3,096)
http://www.selleckchem.com/products/t-5224.html

$$$$

csChFnd80/04182514562D

 48 53  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,097)
3103

>  <Formula> (3,097)
C33H35N6O7P

>  <MolWeight> (3,097)
658.640761

>  <Cat> (3,097)
S8968

>  <Name> (3,097)
PRI-724

>  <Synonyms> (3,097)
C-82 prodrug, ICG-001 analog

>  <Target> (3,097)
Epigenetic Reader Domain,Wnt/beta-catenin

>  <Form> (3,097)
Free base

>  <CAS> (3,097)
1422253-38-0

>  <URL> (3,097)
http://www.selleckchem.com/products/pri-724.html

$$$$

csChFnd80/04182514562D

 28 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,098)
3104

>  <Formula> (3,098)
C18H24ClN7OS

>  <MolWeight> (3,098)
421.94746

>  <Cat> (3,098)
S8987

>  <Name> (3,098)
TNO155

>  <Synonyms> (3,098)
N/A

>  <Target> (3,098)
phosphatase

>  <Form> (3,098)
Free base

>  <CAS> (3,098)
1801765-04-7

>  <URL> (3,098)
http://www.selleckchem.com/products/tno155.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (3,099)
3105

>  <Formula> (3,099)
C25H26FN3O7S

>  <MolWeight> (3,099)
531.5532432

>  <Cat> (3,099)
S8999

>  <Name> (3,099)
Exatecan Mesylate

>  <Synonyms> (3,099)
DX-8951 Mesylate

>  <Target> (3,099)
Topoisomerase

>  <Form> (3,099)
Mesylate

>  <CAS> (3,099)
169869-90-3

>  <URL> (3,099)
http://www.selleckchem.com/products/exatecan-mesylate.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (3,100)
3106

>  <Formula> (3,100)
C14H9BrN6O

>  <MolWeight> (3,100)
357.16486

>  <Cat> (3,100)
S9516

>  <Name> (3,100)
SB 265610

>  <Synonyms> (3,100)
N/A

>  <Target> (3,100)
CXCR

>  <Form> (3,100)
Free base

>  <CAS> (3,100)
211096-49-0

>  <URL> (3,100)
http://www.selleckchem.com/products/sb-265610.html

$$$$

csChFnd80/04182514562D

 51 55  0  0  0  0  0  0  0  0999 V2000
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 49 50  1  0  0  0  0
 42 51  2  0  0  0  0
M  END
>  <Mol_ID> (3,101)
3107

>  <Formula> (3,101)
C34H36F3NO13

>  <MolWeight> (3,101)
723.6437496

>  <Cat> (3,101)
S9522

>  <Name> (3,101)
Valrubicin

>  <Synonyms> (3,101)
AD-32

>  <Target> (3,101)
PKC

>  <Form> (3,101)
Free base

>  <CAS> (3,101)
56124-62-0

>  <URL> (3,101)
http://www.selleckchem.com/products/valrubicin.html

$$$$

csChFnd80/04182514562D

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,102)
3108

>  <Formula> (3,102)
C23H22N8O

>  <MolWeight> (3,102)
426.47378

>  <Cat> (3,102)
S9608

>  <Name> (3,102)
Etrumadenant (AB928)

>  <Synonyms> (3,102)
A2aR/A2bR antagonist-1

>  <Target> (3,102)
Adenosine Receptor

>  <Form> (3,102)
Free base

>  <CAS> (3,102)
2239273-34-6

>  <URL> (3,102)
http://www.selleckchem.com/products/ab928.html

$$$$

csChFnd80/04182514562D

 36 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,103)
3109

>  <Formula> (3,103)
C30H40Cl2N2O2

>  <MolWeight> (3,103)
531.5568

>  <Cat> (3,103)
S9629

>  <Name> (3,103)
Elacestrant (RAD1901) Dihydrochloride

>  <Synonyms> (3,103)
N/A

>  <Target> (3,103)
Estrogen/progestogen Receptor

>  <Form> (3,103)
Dihydrochloride

>  <CAS> (3,103)
1349723-93-8

>  <URL> (3,103)
http://www.selleckchem.com/products/elacestrant.html

$$$$

csChFnd80/04182514562D

 24 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,104)
3110

>  <Formula> (3,104)
C16H14FN5O2

>  <MolWeight> (3,104)
327.3130632

>  <Cat> (3,104)
S9650

>  <Name> (3,104)
LY3143921 hydrate

>  <Synonyms> (3,104)
N/A

>  <Target> (3,104)
CDK

>  <Form> (3,104)
Hydrate

>  <CAS> (3,104)
1627696-53-0

>  <URL> (3,104)
http://www.selleckchem.com/products/ly3143921-hydrate.html

$$$$

csChFnd80/04182514562D

 29 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,105)
3111

>  <Formula> (3,105)
C20H17N9

>  <MolWeight> (3,105)
383.40928

>  <Cat> (3,105)
S9676

>  <Name> (3,105)
Ropsacitinib (PF-06826647)

>  <Synonyms> (3,105)
Tyk2-IN-8, compound 10

>  <Target> (3,105)
JAK

>  <Form> (3,105)
Free base

>  <CAS> (3,105)
2127109-84-4

>  <URL> (3,105)
http://www.selleckchem.com/products/pf-06826647.html

$$$$

csChFnd80/04182514562D

 37 42  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,106)
3112

>  <Formula> (3,106)
C30H33N5O2

>  <MolWeight> (3,106)
495.61532

>  <Cat> (3,106)
S9691

>  <Name> (3,106)
BMS-986158

>  <Synonyms> (3,106)
N/A

>  <Target> (3,106)
Epigenetic Reader Domain

>  <Form> (3,106)
Free base

>  <CAS> (3,106)
1800340-40-2

>  <URL> (3,106)
http://www.selleckchem.com/products/bms-986158.html

$$$$

csChFnd80/04182514562D

 28 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,107)
3113

>  <Formula> (3,107)
C21H22N4O3

>  <MolWeight> (3,107)
378.42438

>  <Cat> (3,107)
S9702

>  <Name> (3,107)
Finerenone

>  <Synonyms> (3,107)
FIN, BAY 94-8862

>  <Target> (3,107)
Mineralocorticoid Receptor

>  <Form> (3,107)
Free base

>  <CAS> (3,107)
1050477-31-0

>  <URL> (3,107)
http://www.selleckchem.com/products/finerenone.html

$$$$

csChFnd80/04182514562D

102109  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,108)
3114

>  <Formula> (3,108)
C78H98N4O20

>  <MolWeight> (3,108)
1411.62752

>  <Cat> (3,108)
S9726

>  <Name> (3,108)
Rimiducid (AP1903)

>  <Synonyms> (3,108)
N/A

>  <Target> (3,108)
FKBP

>  <Form> (3,108)
Free base

>  <CAS> (3,108)
195514-63-7

>  <URL> (3,108)
http://www.selleckchem.com/products/rimiducid-ap1903.html

$$$$

csChFnd80/04182514562D

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>  <Mol_ID> (3,109)
3115

>  <Formula> (3,109)
C22H21F4N5O3

>  <MolWeight> (3,109)
479.4274528

>  <Cat> (3,109)
S9825

>  <Name> (3,109)
Pirtobrutinib (LOXO-305)

>  <Synonyms> (3,109)
LY 3527727, RXC-005

>  <Target> (3,109)
BTK

>  <Form> (3,109)
Free base

>  <CAS> (3,109)
2101700-15-4

>  <URL> (3,109)
http://www.selleckchem.com/products/pirtobrutinib-loxo-305.html

$$$$

csChFnd80/04182514562D

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>  <Mol_ID> (3,110)
3116

>  <Formula> (3,110)
C24H33N4O9P

>  <MolWeight> (3,110)
552.513981

>  <Cat> (3,110)
S9858

>  <Name> (3,110)
Lufotrelvir (PF-07304814)

>  <Synonyms> (3,110)
N/A

>  <Target> (3,110)
COVID-19

>  <Form> (3,110)
Free base

>  <CAS> (3,110)
2468015-78-1

>  <URL> (3,110)
http://www.selleckchem.com/products/lufotrelvir-pf-07304814.html

$$$$

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>  <Mol_ID> (3,111)
3117

>  <Formula> (3,111)
C23H32F3N5O4

>  <MolWeight> (3,111)
499.5264896

>  <Cat> (3,111)
S9866

>  <Name> (3,111)
Nirmatrelvir (PF-07321332)

>  <Synonyms> (3,111)
N/A

>  <Target> (3,111)
COVID-19,SARS-CoV

>  <Form> (3,111)
Free base

>  <CAS> (3,111)
2628280-40-8

>  <URL> (3,111)
http://www.selleckchem.com/products/pf-07321332.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (3,112)
3118

>  <Formula> (3,112)
C15H18N4O2

>  <MolWeight> (3,112)
286.32902

>  <Cat> (3,112)
S9867

>  <Name> (3,112)
LY-3475070

>  <Synonyms> (3,112)
N/A

>  <Target> (3,112)
CD markers

>  <Form> (3,112)
Free base

>  <CAS> (3,112)
2375815-63-5

>  <URL> (3,112)
http://www.selleckchem.com/products/ly-3475070.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (3,113)
3119

>  <Formula> (3,113)
C24H19F4N5O2S

>  <MolWeight> (3,113)
517.4985728

>  <Cat> (3,113)
S9898

>  <Name> (3,113)
Proxalutamide (GT0918)

>  <Synonyms> (3,113)
N/A

>  <Target> (3,113)
Androgen Receptor

>  <Form> (3,113)
Free base

>  <CAS> (3,113)
1398046-21-3

>  <URL> (3,113)
http://www.selleckchem.com/products/proxalutamide-gt0918.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (3,114)
3120

>  <Formula> (3,114)
C16H27Cl2N5

>  <MolWeight> (3,114)
360.32508

>  <Cat> (3,114)
S9901

>  <Name> (3,114)
KB-0742 Dihydrochloride

>  <Synonyms> (3,114)
N/A

>  <Target> (3,114)
CDK

>  <Form> (3,114)
Dihydrochloride

>  <CAS> (3,114)
2416874-75-2

>  <URL> (3,114)
http://www.selleckchem.com/products/kb-0742-dihydrochloride.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (3,115)
3121

>  <Formula> (3,115)
C36H40FN9O3

>  <MolWeight> (3,115)
665.7597032

>  <Cat> (3,115)
S9944

>  <Name> (3,115)
PRN1008

>  <Synonyms> (3,115)
Rilzabrutinib

>  <Target> (3,115)
BTK

>  <Form> (3,115)
Free base

>  <CAS> (3,115)
1575596-29-0

>  <URL> (3,115)
http://www.selleckchem.com/products/prn-008.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (3,116)
3122

>  <Formula> (3,116)
C45H48ClN7O8S

>  <MolWeight> (3,116)
882.42272

>  <Cat> (3,116)
S9970

>  <Name> (3,116)
APG-2575 (lisaftoclax)

>  <Target> (3,116)
Bcl-2

>  <Form> (3,116)
Free base

>  <CAS> (3,116)
2180923-05-9

>  <URL> (3,116)
http://www.selleckchem.com/products/apg-2575-lisaftoclax.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (3,117)
3123

>  <Formula> (3,117)
C31H36F3N7O5

>  <MolWeight> (3,117)
643.6566496

>  <Cat> (3,117)
E0014

>  <Name> (3,117)
BIBO 3304 Trifluoroacetate

>  <Synonyms> (3,117)
BIBO-3304 TFA

>  <Target> (3,117)
NPY receptor

>  <Form> (3,117)
Trifluoroacetate

>  <CAS> (3,117)
191868-14-1

>  <URL> (3,117)
http://www.selleckchem.com/products/bibo-3304-trifluoroacetate.html

$$$$

csChFnd80/04182514562D

 34 38  0  0  0  0  0  0  0  0999 V2000
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 18  7  1  0  0  0  0
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 13  9  1  0  0  0  0
M  END
>  <Mol_ID> (3,118)
3124

>  <Formula> (3,118)
C26H25N5O3

>  <MolWeight> (3,118)
455.5084

>  <Cat> (3,118)
E0041

>  <Name> (3,118)
Tolebrutinib (SAR442168)

>  <Synonyms> (3,118)
PRN2246

>  <Target> (3,118)
BTK

>  <Form> (3,118)
Free base

>  <CAS> (3,118)
1971920-73-6

>  <URL> (3,118)
http://www.selleckchem.com/products/tolebrutinib-sar442168.html

$$$$

csChFnd80/04182514562D

 33 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,119)
3125

>  <Formula> (3,119)
C25H28N2O5S

>  <MolWeight> (3,119)
468.56522

>  <Cat> (3,119)
E0053

>  <Name> (3,119)
Evatanepag

>  <Synonyms> (3,119)
CP-533536 free acid

>  <Target> (3,119)
Prostaglandin Receptor

>  <Form> (3,119)
Free base

>  <CAS> (3,119)
223488-57-1

>  <URL> (3,119)
http://www.selleckchem.com/products/evatanepag.html

$$$$

csChFnd80/04182514562D

 19 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,120)
3126

>  <Formula> (3,120)
C15H21N3O

>  <MolWeight> (3,120)
259.34674

>  <Cat> (3,120)
E0077

>  <Name> (3,120)
Simufilam

>  <Synonyms> (3,120)
PTI-125

>  <Target> (3,120)
Beta Amyloid

>  <Form> (3,120)
Free base

>  <CAS> (3,120)
1224591-33-6

>  <URL> (3,120)
http://www.selleckchem.com/products/simufilam.html

$$$$

csChFnd80/04182514562D

 33 36  0  0  0  0  0  0  0  0999 V2000
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 26 31  2  0  0  0  0
 31 32  1  0  0  0  0
 27 33  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
>  <Mol_ID> (3,121)
3127

>  <Formula> (3,121)
C23H19F3N4O3

>  <MolWeight> (3,121)
456.4171696

>  <Cat> (3,121)
E0114

>  <Name> (3,121)
Dilmapimod (SB-681323)

>  <Synonyms> (3,121)
GW 681323

>  <Target> (3,121)
p38 MAPK

>  <Form> (3,121)
Free base

>  <CAS> (3,121)
444606-18-2

>  <URL> (3,121)
http://www.selleckchem.com/products/dilmapimod-sb-681323.html

$$$$

csChFnd80/04182514562D

 30 33  0  0  0  0  0  0  0  0999 V2000
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 23 24  1  0  0  0  0
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M  END
>  <Mol_ID> (3,122)
3128

>  <Formula> (3,122)
C20H22ClFN6O2

>  <MolWeight> (3,122)
432.8790832

>  <Cat> (3,122)
E0121

>  <Name> (3,122)
Parsaclisib (INCB050465)

>  <Synonyms> (3,122)
INCB-50465, IBI376

>  <Target> (3,122)
PI3K

>  <Form> (3,122)
Free base

>  <CAS> (3,122)
1426698-88-5

>  <URL> (3,122)
http://www.selleckchem.com/products/parsaclisib-incb050465.html

$$$$

csChFnd80/04182514562D

 39 43  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,123)
3129

>  <Formula> (3,123)
C29H25FN4O5

>  <MolWeight> (3,123)
528.5310032

>  <Cat> (3,123)
E0142

>  <Name> (3,123)
XL092

>  <Synonyms> (3,123)
JUN04542

>  <Target> (3,123)
Axl,c-Met,Mertk,VEGFR

>  <Form> (3,123)
Free base

>  <CAS> (3,123)
2367004-54-2

>  <URL> (3,123)
http://www.selleckchem.com/products/xl092.html

$$$$

csChFnd80/04182514562D

 25 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,124)
3130

>  <Formula> (3,124)
C17H22N3O4P

>  <MolWeight> (3,124)
363.348041

>  <Cat> (3,124)
E0164

>  <Name> (3,124)
Antazoline Phosphate

>  <Synonyms> (3,124)
N/A

>  <Target> (3,124)
Histamine Receptor

>  <Form> (3,124)
Phosphate

>  <CAS> (3,124)
154-68-7

>  <URL> (3,124)
http://www.selleckchem.com/products/antazoline-phosphate.html

$$$$

csChFnd80/04182514562D

 33 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,128)
3134

>  <Formula> (3,128)
C27H21N3O3

>  <MolWeight> (3,128)
435.47394

>  <Cat> (3,128)
E0616

>  <Name> (3,128)
Chiauranib

>  <Synonyms> (3,128)
CS2164

>  <Target> (3,128)
Aurora Kinase,c-Kit,CSF-1R,PDGFR,VEGFR

>  <Form> (3,128)
Free base

>  <CAS> (3,128)
1256349-48-0

>  <URL> (3,128)
http://www.selleckchem.com/products/chiauranib.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (3,129)
3135

>  <Formula> (3,129)
C53H67N9O10S

>  <MolWeight> (3,129)
1022.21838

>  <Cat> (3,129)
E0818

>  <Name> (3,129)
Quinupristin

>  <Synonyms> (3,129)
N/A

>  <Target> (3,129)
Others

>  <Form> (3,129)
Free base

>  <CAS> (3,129)
120138-50-3

>  <URL> (3,129)
http://www.selleckchem.com/products/quinupristin.html

$$$$

csChFnd80/04182514562D

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>  <Mol_ID> (3,130)
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>  <Formula> (3,130)
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>  <MolWeight> (3,130)
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>  <Cat> (3,130)
E1000

>  <Name> (3,130)
Zn-C3

>  <Target> (3,130)
Wee1

>  <Form> (3,130)
Free base

>  <CAS> (3,130)
2376146-48-2

>  <URL> (3,130)
http://www.selleckchem.com/products/zn-c3.html

$$$$

csChFnd80/04182514562D

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M  END
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Bemnifosbuvir Hemisulfate (AT-527)

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RG-6422, RO 7496998

>  <Target> (3,131)
SARS-CoV

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Hemisulfate

>  <CAS> (3,131)
2241337-84-6

>  <URL> (3,131)
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3138

>  <Formula> (3,132)
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>  <MolWeight> (3,132)
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>  <Cat> (3,132)
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>  <Name> (3,132)
Emvododstat (PTC299)

>  <Target> (3,132)
Dehydrogenase,VEGFR

>  <Form> (3,132)
Free base

>  <CAS> (3,132)
1256565-36-2

>  <URL> (3,132)
http://www.selleckchem.com/products/emvododstat-ptc299.html

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CORT125134

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Glucocorticoid Receptor

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>  <CAS> (3,133)
1496510-51-0

>  <URL> (3,133)
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 26  9  1  6  0  0  0
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 15 16  1  0  0  0  0
 27 15  1  1  0  0  0
 16 17  1  0  0  0  0
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 18 20  1  0  0  0  0
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 23 24  1  0  0  0  0
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 25 27  1  0  0  0  0
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 32 35  2  0  0  0  0
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 34 36  2  0  0  0  0
 35 36  1  0  0  0  0
M  ISO  1  37   2
M  END
>  <Mol_ID> (3,134)
3140

>  <Formula> (3,134)
C24H30DN5O7

>  <MolWeight> (3,134)
502.538401778

>  <Cat> (3,134)
E1111

>  <Name> (3,134)
VV116

>  <Synonyms> (3,134)
JT001

>  <Target> (3,134)
COVID-19,DNA/RNA Synthesis,SARS-CoV

>  <Form> (3,134)
Free base

>  <CAS> (3,134)
2647442-33-7(free base)

>  <URL> (3,134)
http://www.selleckchem.com/products/vv116.html

$$$$

csChFnd80/04182514562D

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 39 44  2  0  0  0  0
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A   46
.
A   47
(E)
M  END
>  <Mol_ID> (3,135)
3141

>  <Formula> (3,135)
C26H21ClF3N9O6R2

>  <MolWeight> (3,135)
647.9498496

>  <Cat> (3,135)
E1131

>  <Name> (3,135)
Ensitrelvir fumarate

>  <Synonyms> (3,135)
S-217622 fumarate

>  <Target> (3,135)
COVID-19,SARS-CoV

>  <Form> (3,135)
fumarate

>  <CAS> (3,135)
2757470-18-9

>  <URL> (3,135)
http://www.selleckchem.com/products/s-217622.html

$$$$

csChFnd80/04182514562D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,136)
3142

>  <Formula> (3,136)
C22H29FN4O2

>  <MolWeight> (3,136)
400.4896632

>  <Cat> (3,136)
E1179

>  <Name> (3,136)
EZM0414

>  <Target> (3,136)
SETD

>  <Form> (3,136)
Free base

>  <CAS> (3,136)
2411748-50-8

>  <URL> (3,136)
http://www.selleckchem.com/products/ezm0414.html

$$$$

csChFnd80/04182514562D

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2410796-79-9

>  <URL> (3,137)
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2654743-22-1

>  <URL> (3,138)
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>  <CAS> (3,139)
2275774-60-0

>  <URL> (3,139)
http://www.selleckchem.com/products/bay-2666605.html

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M  END
>  <Mol_ID> (3,141)
3147

>  <Formula> (3,141)
C28H30FN5O5

>  <MolWeight> (3,141)
535.5667032

>  <Cat> (3,141)
E1212

>  <Name> (3,141)
CC-99282

>  <Synonyms> (3,141)
Golcadomide

>  <Target> (3,141)
E3 ligase Ligand

>  <Form> (3,141)
Free base

>  <CAS> (3,141)
2379572-34-4

>  <URL> (3,141)
http://www.selleckchem.com/products/cc-99282.html

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csChFnd80/04182514562D

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M  END
>  <Mol_ID> (3,142)
3148

>  <Formula> (3,142)
C24H25NO4

>  <MolWeight> (3,142)
391.4596

>  <Cat> (3,142)
E2227

>  <Name> (3,142)
GLN-1062

>  <Synonyms> (3,142)
Memogain

>  <Target> (3,142)
Others

>  <Form> (3,142)
Free base

>  <CAS> (3,142)
224169-27-1

>  <URL> (3,142)
http://www.selleckchem.com/products/gln-1062.html

$$$$

csChFnd80/04182514562D

 27 30  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (3,143)
3149

>  <Formula> (3,143)
C18H19ClFN7

>  <MolWeight> (3,143)
387.8417632

>  <Cat> (3,143)
E2399

>  <Name> (3,143)
Falnidamol

>  <Synonyms> (3,143)
BIBX1382

>  <Target> (3,143)
EGFR,p38 MAPK

>  <Form> (3,143)
Free base

>  <CAS> (3,143)
196612-93-8

>  <URL> (3,143)
http://www.selleckchem.com/products/falnidamol.html

$$$$

csChFnd80/04182514562D

 34 38  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (3,144)
3150

>  <Formula> (3,144)
C27H22F2N4O

>  <MolWeight> (3,144)
456.4865864

>  <Cat> (3,144)
E2406

>  <Name> (3,144)
Paltusotine

>  <Synonyms> (3,144)
CRN00808

>  <Target> (3,144)
SSTR

>  <Form> (3,144)
Free base

>  <CAS> (3,144)
2172870-89-0

>  <URL> (3,144)
http://www.selleckchem.com/products/paltusotine.html

$$$$

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>  <Mol_ID> (3,149)
3155

>  <Formula> (3,149)
C22H25N9O

>  <MolWeight> (3,149)
431.4936

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E2658

>  <Name> (3,149)
FN-1501

>  <Target> (3,149)
CDK,FLT3

>  <Form> (3,149)
Free base

>  <CAS> (3,149)
1429515-59-2

>  <URL> (3,149)
http://www.selleckchem.com/products/fn-1501.html

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csChFnd80/04182514562D

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>  <Mol_ID> (3,150)
3156

>  <Formula> (3,150)
C24H28F3N3O3

>  <MolWeight> (3,150)
463.4926296

>  <Cat> (3,150)
E2665

>  <Name> (3,150)
Tafenoquine

>  <Synonyms> (3,150)
WR 238605

>  <Target> (3,150)
Anti-infection

>  <Form> (3,150)
Free base

>  <CAS> (3,150)
106635-80-7

>  <URL> (3,150)
http://www.selleckchem.com/products/tafenoquine.html

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csChFnd80/04182514562D

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>  <Mol_ID> (3,151)
3157

>  <Formula> (3,151)
C29H35N7O4

>  <MolWeight> (3,151)
545.6327

>  <Cat> (3,151)
E2821

>  <Name> (3,151)
RGB-286638 free base

>  <Target> (3,151)
CDK,GSK-3,JAK,MEK,TAK1

>  <Form> (3,151)
Free base

>  <CAS> (3,151)
784210-88-4

>  <URL> (3,151)
http://www.selleckchem.com/products/rgb-286638-free-base.html

$$$$

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3158

>  <Formula> (3,152)
C21H22N4O4S2

>  <MolWeight> (3,152)
458.55378

>  <Cat> (3,152)
E2822

>  <Name> (3,152)
GSK2983559 active metabolite

>  <Target> (3,152)
RIP kinase

>  <Form> (3,152)
Free base

>  <CAS> (3,152)
1423186-80-4

>  <URL> (3,152)
http://www.selleckchem.com/products/gsk2983559-active-metabolite.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (3,153)
3159

>  <Formula> (3,153)
C20H21F3N4O4S

>  <MolWeight> (3,153)
470.4653496

>  <Cat> (3,153)
E2837

>  <Name> (3,153)
Zabedosertib

>  <Synonyms> (3,153)
BAY 1834845

>  <Target> (3,153)
IRAK

>  <Form> (3,153)
Free base

>  <CAS> (3,153)
1931994-81-8

>  <URL> (3,153)
http://www.selleckchem.com/products/zabedosertib.html

$$$$

csChFnd80/04182514562D

 35 39  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,154)
3160

>  <Formula> (3,154)
C26H26N6O3

>  <MolWeight> (3,154)
470.52304

>  <Cat> (3,154)
E2843

>  <Name> (3,154)
Poseltinib

>  <Synonyms> (3,154)
HM71224, LY3337641

>  <Target> (3,154)
BTK

>  <Form> (3,154)
Free base

>  <CAS> (3,154)
1353552-97-2

>  <URL> (3,154)
http://www.selleckchem.com/products/poseltinib.html

$$$$

csChFnd80/04182514562D

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103104  1  0  0  0  0
103105  2  0  0  0  0
A  106
.
M  END
>  <Mol_ID> (3,155)
3161

>  <Formula> (3,155)
C74H99ClN14O16R

>  <MolWeight> (3,155)
1476.11506

>  <Cat> (3,155)
P1005

>  <Name> (3,155)
Abarelix Acetate

>  <Synonyms> (3,155)
Ac-D-2-Nal-D-4-Cl-Phe-D-3-Pal-Ser-N-Me-Tyr-D-Asn-Leu-Lys(ipr)-Pro-D-Ala-NH2

>  <Target> (3,155)
Others

>  <Form> (3,155)
Acetate

>  <CAS> (3,155)
785804-17-3

>  <URL> (3,155)
http://www.selleckchem.com/peptide/abarelix-acetate.html

$$$$

csChFnd80/04182514562D

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 77 78  1  0  0  0  0
M  END
>  <Mol_ID> (3,156)
3162

>  <Formula> (3,156)
C49H62N10O16S3

>  <MolWeight> (3,156)
1143.26898

>  <Cat> (3,156)
P1032

>  <Name> (3,156)
CCK Octapeptide (Sincalide)

>  <Synonyms> (3,156)
Cholecystokinin Octapeptide, CCK-OP, CCK-8, SQ 19,844

>  <Target> (3,156)
Others

>  <Form> (3,156)
Free base

>  <CAS> (3,156)
25126-32-3

>  <URL> (3,156)
http://www.selleckchem.com/products/Sincalide(Kinevac).html

$$$$

csChFnd80/04182514562D

120123  0  0  0  0  0  0  0  0999 V2000
   32.7354   13.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   31.5230   15.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0981   13.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7354   15.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8857   13.1244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   29.0981   15.2243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,157)
3163

>  <Formula> (3,157)
C84H121ClN18O17

>  <MolWeight> (3,157)
1690.42294

>  <Cat> (3,157)
P1069

>  <Name> (3,157)
Ganirelix acetate (Antagon)

>  <Synonyms> (3,157)
Orgalutran

>  <Target> (3,157)
Others

>  <Form> (3,157)
Diacetate

>  <CAS> (3,157)
123246-29-7

>  <URL> (3,157)
http://www.selleckchem.com/peptide/ganirelix-acetate-antagon.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (3,158)
3164

>  <Formula> (3,158)
C164H286N66O40

>  <MolWeight> (3,158)
3822.44384

>  <Cat> (3,158)
P1106

>  <Name> (3,158)
D-JNKI-1

>  <Synonyms> (3,158)
AM-111, XG-102, Brimapitide

>  <Target> (3,158)
JAK

>  <Form> (3,158)
Free base

>  <CAS> (3,158)
1445179-97-4

>  <URL> (3,158)
http://www.selleckchem.com/products/d-jnki-1.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (3,159)
3165

>  <Formula> (3,159)
C59H79N15O21S6

>  <MolWeight> (3,159)
1526.73646

>  <Cat> (3,159)
P1109

>  <Name> (3,159)
Linaclotide

>  <Target> (3,159)
Others

>  <Form> (3,159)
Free base

>  <CAS> (3,159)
851199-59-2

>  <URL> (3,159)
http://www.selleckchem.com/products/linaclotide.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (3,160)
3166

>  <Formula> (3,160)
C82H108ClN17O14

>  <MolWeight> (3,160)
1591.29342

>  <Cat> (3,160)
P1144

>  <Name> (3,160)
Antide

>  <Synonyms> (3,160)
Iturelix

>  <Target> (3,160)
Apoptosis related,GNRH Receptor

>  <Form> (3,160)
Free base

>  <CAS> (3,160)
112568-12-4

>  <URL> (3,160)
http://www.selleckchem.com/products/antide.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (3,161)
3167

>  <Formula> (3,161)
C44H71N13O13

>  <MolWeight> (3,161)
990.11384

>  <Cat> (3,161)
P1150

>  <Name> (3,161)
Saralasin Acetate

>  <Target> (3,161)
RAAS

>  <Form> (3,161)
Acetate

>  <CAS> (3,161)
39698-78-7

>  <URL> (3,161)
http://www.selleckchem.com/products/saralasin-acetate.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (3,162)
3168

>  <Formula> (3,162)
C36H53N7O6

>  <MolWeight> (3,162)
679.84932

>  <Cat> (3,162)
P1151

>  <Name> (3,162)
Difelikefalin

>  <Target> (3,162)
Opioid Receptor

>  <Form> (3,162)
Free base

>  <CAS> (3,162)
1024828-77-0

>  <URL> (3,162)
http://www.selleckchem.com/products/difelikefalin.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (3,163)
3169

>  <Formula> (3,163)
C45H62N10O6

>  <MolWeight> (3,163)
839.03718

>  <Cat> (3,163)
P1208

>  <Name> (3,163)
PMX 205

>  <Synonyms> (3,163)
N/A

>  <Target> (3,163)
CD markers

>  <Form> (3,163)
Free base

>  <CAS> (3,163)
514814-49-4

>  <URL> (3,163)
http://www.selleckchem.com/products/pmx-205.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (3,164)
3170

>  <Formula> (3,164)
C19H19FN4O2

>  <MolWeight> (3,164)
354.3781632

>  <Cat> (3,164)
S0164

>  <Name> (3,164)
AZD-7325

>  <Synonyms> (3,164)
N/A

>  <Target> (3,164)
GABA Receptor

>  <Form> (3,164)
Free base

>  <CAS> (3,164)
942437-37-8

>  <URL> (3,164)
http://www.selleckchem.com/products/azd-7325.html

$$$$

csChFnd80/04182514562D

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>  <Mol_ID> (3,165)
3171

>  <Formula> (3,165)
C22H16Cl3N7O6

>  <MolWeight> (3,165)
580.76474

>  <Cat> (3,165)
S2975

>  <Name> (3,165)
CarboxyaMidotriazole orotate

>  <Synonyms> (3,165)
L-651582 Orotate, CAI Orotate

>  <Target> (3,165)
Calcium Channel

>  <Form> (3,165)
Orotate

>  <CAS> (3,165)
187739-60-2

>  <URL> (3,165)
http://www.selleckchem.com/products/carboxyamidotriazole-orotate.html

$$$$

csChFnd80/04182514562D

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>  <Mol_ID> (3,166)
3172

>  <Formula> (3,166)
C19H21ClF2N4O

>  <MolWeight> (3,166)
394.8460464

>  <Cat> (3,166)
S3510

>  <Name> (3,166)
NLX-101

>  <Synonyms> (3,166)
F-15599

>  <Target> (3,166)
5-HT Receptor

>  <Form> (3,166)
Free base

>  <CAS> (3,166)
635323-95-4

>  <URL> (3,166)
http://www.selleckchem.com/products/nlx-101.html

$$$$

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ERAS 007,ERK-IN-3

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ERK

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Free base

>  <CAS> (3,167)
2055597-12-9

>  <URL> (3,167)
https://www.selleckchem.com/products/asn007.html

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csChFnd80/04182514562D

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>  <Mol_ID> (3,168)
3174

>  <Formula> (3,168)
C28H27N3O4

>  <MolWeight> (3,168)
469.53168

>  <Cat> (3,168)
E1184

>  <Name> (3,168)
CFT7455

>  <Target> (3,168)
Others

>  <Form> (3,168)
Free base

>  <CAS> (3,168)
2504235-67-8

>  <URL> (3,168)
https://www.selleckchem.com/products/cft7455.html

$$$$

csChFnd80/04182514562D

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>  <Mol_ID> (3,169)
3175

>  <Formula> (3,169)
C25H26N8O

>  <MolWeight> (3,169)
454.52694

>  <Cat> (3,169)
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>  <Name> (3,169)
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>  <Synonyms> (3,169)
compound 199

>  <Target> (3,169)
phosphatase

>  <Form> (3,169)
Free base

>  <CAS> (3,169)
2377352-49-1

>  <URL> (3,169)
https://www.selleckchem.com/products/gdc-1971.html

$$$$

csChFnd80/04182514562D

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3176

>  <Formula> (3,170)
C17H17FN2O4S

>  <MolWeight> (3,170)
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E1239

>  <Name> (3,170)
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>  <Synonyms> (3,170)
MT-3995

>  <Target> (3,170)
Mineralocorticoid Receptor

>  <Form> (3,170)
Free base

>  <CAS> (3,170)
945966-46-1

>  <URL> (3,170)
https://www.selleckchem.com/products/apararenone.html

$$$$

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M  END
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3177

>  <Formula> (3,171)
C15H23NO2S

>  <MolWeight> (3,171)
281.41362

>  <Cat> (3,171)
E1258

>  <Name> (3,171)
Pridopidine

>  <Synonyms> (3,171)
ACR16, ASP2314, FR310826

>  <Target> (3,171)
Dopamine Receptor

>  <Form> (3,171)
Free base

>  <CAS> (3,171)
346688-38-8

>  <URL> (3,171)
https://www.selleckchem.com/products/pridopidine.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (3,172)
3178

>  <Formula> (3,172)
C17H19Cl2N5O4S

>  <MolWeight> (3,172)
460.33486

>  <Cat> (3,172)
E2404

>  <Name> (3,172)
NVP-LCQ195

>  <Synonyms> (3,172)
LCQ-195, AT9311

>  <Target> (3,172)
CDK

>  <Form> (3,172)
Free base

>  <CAS> (3,172)
902156-99-4

>  <URL> (3,172)
https://www.selleckchem.com/products/nvp-lcq195.html

$$$$

csChFnd80/04182514562D

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>  <Mol_ID> (3,173)
3179

>  <Formula> (3,173)
C18H10Cl2N4OS

>  <MolWeight> (3,173)
401.2692

>  <Cat> (3,173)
E2853

>  <Name> (3,173)
GSK626616

>  <Target> (3,173)
DYRK

>  <Form> (3,173)
Free base

>  <CAS> (3,173)
1025821-33-3

>  <URL> (3,173)
https://www.selleckchem.com/products/gsk626616.html

$$$$

csChFnd80/04182514562D

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>  <Mol_ID> (3,174)
3180

>  <Formula> (3,174)
C25H27N5O4S

>  <MolWeight> (3,174)
493.57798

>  <Cat> (3,174)
S2221

>  <Name> (3,174)
Apatinib (YN968D1)?mesylate

>  <Synonyms> (3,174)
YN968D1, Rivoceranib

>  <Target> (3,174)
VEGFR

>  <Form> (3,174)
Mesylate

>  <CAS> (3,174)
1218779-75-9

>  <URL> (3,174)
http://www.selleckchem.com/products/Apatinib-YN968D1.html

$$$$

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M  END
>  <Mol_ID> (3,175)
3181

>  <Formula> (3,175)
C16H15FN6OS

>  <MolWeight> (3,175)
358.3933032

>  <Cat> (3,175)
E0109

>  <Name> (3,175)
Fezolinetant

>  <Synonyms> (3,175)
ESN-364

>  <Target> (3,175)
Neurokinin Receptor

>  <Form> (3,175)
free base

>  <CAS> (3,175)
1629229-37-3

>  <URL> (3,175)
https://www.selleckchem.com/products/fezolinetant.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (3,176)
3182

>  <Formula> (3,176)
C21H15F5N4O2S

>  <MolWeight> (3,176)
482.426416

>  <Cat> (3,176)
E0608

>  <Name> (3,176)
Pyrilutamide(KX-826)

>  <Synonyms> (3,176)
KX-826

>  <Target> (3,176)
Androgen Receptor

>  <Form> (3,176)
Free Base

>  <CAS> (3,176)
1272719-00-2

>  <URL> (3,176)
https://www.selleckchem.com/products/kx-826.html

$$$$

csChFnd80/04182514562D

 40 45  0  0  1  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,177)
3183

>  <Formula> (3,177)
C29H26F3N5O3

>  <MolWeight> (3,177)
549.5436496

>  <Cat> (3,177)
E1280

>  <Name> (3,177)
Ubrogepant

>  <Synonyms> (3,177)
MK-1602

>  <Target> (3,177)
CGRP Receptor

>  <Form> (3,177)
free base

>  <CAS> (3,177)
1374248-77-7

>  <URL> (3,177)
https://www.selleckchem.com/products/ubrogepant.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (3,178)
3184

>  <Formula> (3,178)
C20H19ClN6O

>  <MolWeight> (3,178)
394.85746

>  <Cat> (3,178)
E1435

>  <Name> (3,178)
Tinengotinib

>  <Synonyms> (3,178)
TT-00420

>  <Target> (3,178)
Aurora Kinase

>  <Form> (3,178)
free base

>  <CAS> (3,178)
2230490-29-4

>  <URL> (3,178)
https://www.selleckchem.com/products/tinengotinib.html

$$$$

csChFnd80/04182514562D

 41 46  0  0  1  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,179)
3185

>  <Formula> (3,179)
C30H30ClFN6O2

>  <MolWeight> (3,179)
561.0496032

>  <Cat> (3,179)
E1478

>  <Name> (3,179)
BDTX-1535

>  <Synonyms> (3,179)
EGFR-IN-76

>  <Target> (3,179)
EGFR

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free base

>  <CAS> (3,179)
2607829-38-7

>  <URL> (3,179)
https://www.selleckchem.com/products/bdtx-1535.html

$$$$

csChFnd80/04182514562D

 32 35  0  0  1  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,180)
3186

>  <Formula> (3,180)
C22H27ClFN5O3

>  <MolWeight> (3,180)
463.9328832

>  <Cat> (3,180)
E1495

>  <Name> (3,180)
PF-07220060 (CDK4/6-IN-6)

>  <Synonyms> (3,180)
CDK4/6-IN-6

>  <Target> (3,180)
CDK

>  <Form> (3,180)
free base

>  <CAS> (3,180)
2380321-51-5

>  <URL> (3,180)
https://www.selleckchem.com/products/pf-07220060.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (3,181)
3187

>  <Formula> (3,181)
C28H36ClN3O5S

>  <MolWeight> (3,181)
562.12054

>  <Cat> (3,181)
E1497

>  <Name> (3,181)
Tulmimetostat

>  <Synonyms> (3,181)
CPI-0209

>  <Target> (3,181)
EZH1/2

>  <Form> (3,181)
Chloride 

>  <CAS> (3,181)
2567686-02-4

>  <URL> (3,181)
https://www.selleckchem.com/products/tulmimetostat.html

$$$$

csChFnd80/04182514562D

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>  <Mol_ID> (3,182)
3188

>  <Formula> (3,182)
C19H17N5O

>  <MolWeight> (3,182)
331.37118

>  <Cat> (3,182)
E1509

>  <Name> (3,182)
Bezuclastinib

>  <Synonyms> (3,182)
CGT9486, PLX 9486

>  <Target> (3,182)
c-Kit

>  <Form> (3,182)
free base

>  <CAS> (3,182)
1616385-51-3

>  <URL> (3,182)
https://www.selleckchem.com/products/bezuclastinib.html

$$$$

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M  END
>  <Mol_ID> (3,186)
3192

>  <Formula> (3,186)
C26H34F3N5O3

>  <MolWeight> (3,186)
521.5750696

>  <Cat> (3,186)
E1649

>  <Name> (3,186)
Exarafenib

>  <Synonyms> (3,186)
KIN-002787, KIN-2787, RAF/KIN_2787

>  <Target> (3,186)
Raf

>  <Form> (3,186)
free base

>  <CAS> (3,186)
2639957-39-2

>  <URL> (3,186)
https://www.selleckchem.com/products/exarafenib.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (3,187)
3193

>  <Formula> (3,187)
C21H26N2O5S

>  <MolWeight> (3,187)
418.50654

>  <Cat> (3,187)
E1650

>  <Name> (3,187)
Opevesostat (ODM208)

>  <Target> (3,187)
P450 (e.g. CYP17)

>  <Form> (3,187)
free base

>  <CAS> (3,187)
2231294-96-3

>  <URL> (3,187)
https://www.selleckchem.com/products/odm208.html

$$$$

csChFnd80/04182514562D

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>  <Mol_ID> (3,188)
3194

>  <Formula> (3,188)
C22H20ClN5O3S

>  <MolWeight> (3,188)
469.9439

>  <Cat> (3,188)
E1657

>  <Name> (3,188)
Gamcemetinib (CC-99677)

>  <Synonyms> (3,188)
BMS-986371

>  <Target> (3,188)
MAPKAPK2

>  <Form> (3,188)
free base

>  <CAS> (3,188)
1887069-10-4

>  <URL> (3,188)
https://www.selleckchem.com/products/cc-99677.html

$$$$

csChFnd80/04182514562D

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>  <Mol_ID> (3,189)
3195

>  <Formula> (3,189)
C17H17ClN4O4

>  <MolWeight> (3,189)
376.79428

>  <Cat> (3,189)
E1658

>  <Name> (3,189)
PRT543

>  <Target> (3,189)
PRMT

>  <Form> (3,189)
free base

>  <CAS> (3,189)
1989620-03-2

>  <URL> (3,189)
https://www.selleckchem.com/products/prt543.html

$$$$

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Chk

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free base

>  <CAS> (3,190)
1375637-35-6

>  <URL> (3,190)
https://www.selleckchem.com/products/ly2880070.html

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>  <Mol_ID> (3,191)
3197

>  <Formula> (3,191)
C20H19FN4O3S

>  <MolWeight> (3,191)
414.4532632

>  <Cat> (3,191)
E1692

>  <Name> (3,191)
BAY 2965501

>  <Target> (3,191)
Others

>  <Form> (3,191)
free base

>  <CAS> (3,191)
2732902-08-6

>  <URL> (3,191)
https://www.selleckchem.com/products/bay-2965501.html

$$$$

csChFnd80/04182514562D

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>  <Mol_ID> (3,192)
3198

>  <Formula> (3,192)
C9H10FIN2O5

>  <MolWeight> (3,192)
372.0889732

>  <Cat> (3,192)
E1709

>  <Name> (3,192)
Fialuridine

>  <Synonyms> (3,192)
FIAU; DRG-0098; NSC 678514

>  <Target> (3,192)
CMV

>  <Form> (3,192)
free base

>  <CAS> (3,192)
69123-98-4

>  <URL> (3,192)
https://www.selleckchem.com/products/fialuridine.html

$$$$

csChFnd80/04182514562D

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>  <Mol_ID> (3,193)
3199

>  <Formula> (3,193)
C22H24N6O3

>  <MolWeight> (3,193)
420.46436

>  <Cat> (3,193)
E1727

>  <Name> (3,193)
Pimicotinib

>  <Synonyms> (3,193)
ABSK021

>  <Target> (3,193)
CSF-1R

>  <Form> (3,193)
free base

>  <CAS> (3,193)
2253123-16-7

>  <URL> (3,193)
https://www.selleckchem.com/products/pimicotinib.html

$$$$

csChFnd80/04182514562D

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3200

>  <Formula> (3,194)
C26H28N8O

>  <MolWeight> (3,194)
468.55352

>  <Cat> (3,194)
E1732

>  <Name> (3,194)
Itacnosertib (TP-0184)

>  <Synonyms> (3,194)
TP-0184

>  <Target> (3,194)
ALK

>  <Form> (3,194)
free base

>  <CAS> (3,194)
1628870-27-8

>  <URL> (3,194)
https://www.selleckchem.com/products/itacnosertib.html

$$$$

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M  ISO  1  30   2
M  ISO  1  31   2
M  ISO  1  32   2
M  ISO  1  33   2
M  ISO  1  34   2
M  ISO  1  35   2
M  ISO  1  36   2
M  ISO  1  37   2
M  ISO  1  38   2
M  END
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3201

>  <Formula> (3,195)
C24H19D9N2O3

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401.546176002

>  <Cat> (3,195)
E1743

>  <Name> (3,195)
VX-561(CTP-656, Deutivacaftor)

>  <Synonyms> (3,195)
Ivacaftor-D9, CTP-656, Deutivacaftor

>  <Target> (3,195)
CFTR

>  <Form> (3,195)
free base

>  <CAS> (3,195)
1413431-07-8

>  <URL> (3,195)
https://www.selleckchem.com/products/vx-561.html

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csChFnd80/04182514562D

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  3  4  1  0  0  0  0
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  5  7  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (3,196)
3202

>  <Formula> (3,196)
C3H3NO2S

>  <MolWeight> (3,196)
117.12642

>  <Cat> (3,196)
E1775

>  <Name> (3,196)
2,4-Thiazolidinedione

>  <Synonyms> (3,196)
Thiazolidinedione

>  <Target> (3,196)
PPAR

>  <Form> (3,196)
free base

>  <CAS> (3,196)
2295-31-0

>  <URL> (3,196)
https://www.selleckchem.com/products/2,4-thiazolidinedione.html

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csChFnd80/04182514562D

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3203

>  <Formula> (3,197)
C26H26F3NO3

>  <MolWeight> (3,197)
457.4847496

>  <Cat> (3,197)
E2363

>  <Name> (3,197)
Etrasimod(APD334)

>  <Synonyms> (3,197)
APD334

>  <Target> (3,197)
S1P Receptor

>  <Form> (3,197)
free base

>  <CAS> (3,197)
1206123-37-6

>  <URL> (3,197)
https://www.selleckchem.com/products/apd334.html

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csChFnd80/04182514562D

 11 11  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
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  6  7  1  0  0  0  0
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3204

>  <Formula> (3,198)
C10H20O

>  <MolWeight> (3,198)
156.2652

>  <Cat> (3,198)
E4112

>  <Name> (3,198)
Menthol

>  <Synonyms> (3,198)
Menthyl alcohol

>  <Target> (3,198)
Others

>  <Form> (3,198)
free base

>  <CAS> (3,198)
1490-04-6

>  <URL> (3,198)
https://www.selleckchem.com/products/menthol.html

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csChFnd80/04182514562D

 11 11  0  0  1  0  0  0  0  0999 V2000
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3205

>  <Formula> (3,199)
C10H18O

>  <MolWeight> (3,199)
154.24932

>  <Cat> (3,199)
E4118

>  <Name> (3,199)
(-)-Menthone

>  <Synonyms> (3,199)
(-)-Menthone

>  <Target> (3,199)
Others

>  <Form> (3,199)
free base

>  <CAS> (3,199)
14073-97-3

>  <URL> (3,199)
https://www.selleckchem.com/products/-menthone.html

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3206

>  <Formula> (3,200)
C15H12O5

>  <MolWeight> (3,200)
272.25278

>  <Cat> (3,200)
E4175

>  <Name> (3,200)
(¡À)-Naringenin

>  <Synonyms> (3,200)
(¡À)-Naringenin

>  <Target> (3,200)
Potassium Channel

>  <Form> (3,200)
free base

>  <CAS> (3,200)
67604-48-2

>  <URL> (3,200)
https://www.selleckchem.com/products/naringenin.html

$$$$

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    0.7000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    2.4248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8001    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
M  END
>  <Mol_ID> (3,201)
3207

>  <Formula> (3,201)
C4H4N2

>  <MolWeight> (3,201)
80.08796

>  <Cat> (3,201)
E4265

>  <Name> (3,201)
Pyrimidine

>  <Synonyms> (3,201)
Pyrimidine

>  <Target> (3,201)
Others

>  <Form> (3,201)
free base

>  <CAS> (3,201)
289-95-2

>  <URL> (3,201)
https://www.selleckchem.com/products/pyrimidine.html

$$$$

csChFnd80/04182514562D

 56 59  0  0  0  0  0  0  0  0999 V2000
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 28 50  1  1  0  0  0
 29 31  1  0  0  0  0
 29 51  1  1  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
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 34 35  2  0  0  0  0
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 44 45  1  0  0  0  0
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 52 53  1  0  0  0  0
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 52 56  1  0  0  0  0
M  END
>  <Mol_ID> (3,202)
3208

>  <Formula> (3,202)
C39H54N6O8S

>  <MolWeight> (3,202)
766.94646

>  <Cat> (3,202)
E4466

>  <Name> (3,202)
Saquinavir Mesylate

>  <Synonyms> (3,202)
Ro 31-8959/003

>  <Target> (3,202)
HIV Protease

>  <Form> (3,202)
mesylate salt

>  <CAS> (3,202)
149845-06-7

>  <URL> (3,202)
https://www.selleckchem.com/products/saquinavir-mesylate.html

$$$$

csChFnd80/04182514562D

 14 15  0  0  0  0  0  0  0  0999 V2000
    6.6098    1.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  4 10  2  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
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M  END
>  <Mol_ID> (3,203)
3209

>  <Formula> (3,203)
C6H5N5O3

>  <MolWeight> (3,203)
195.1356

>  <Cat> (3,203)
E4467

>  <Name> (3,203)
Temozolomide Acid

>  <Target> (3,203)
Others

>  <Form> (3,203)
free base

>  <CAS> (3,203)
113942-30-6

>  <URL> (3,203)
https://www.selleckchem.com/products/temozolomide-acid.html

$$$$

csChFnd80/04182514562D

 15 16  0  0  1  0  0  0  0  0999 V2000
    3.2105    0.9367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,204)
3210

>  <Formula> (3,204)
C8H9NO5

>  <MolWeight> (3,204)
199.16076

>  <Cat> (3,204)
E4472

>  <Name> (3,204)
Clavulanic acid

>  <Target> (3,204)
¦Â-lactamase

>  <Form> (3,204)
free base

>  <CAS> (3,204)
58001-44-8

>  <URL> (3,204)
https://www.selleckchem.com/products/clavulanic-acid.html

$$$$

csChFnd80/04182514562D

 43 45  0  0  0  0  0  0  0  0999 V2000
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 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 38  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 39 43  1  0  0  0  0
M  END
>  <Mol_ID> (3,205)
3211

>  <Formula> (3,205)
C26H34Cl2N7O7P

>  <MolWeight> (3,205)
658.470621

>  <Cat> (3,205)
E4474

>  <Name> (3,205)
Infigratinib Phosphate

>  <Synonyms> (3,205)
NVP-BGJ398 phosphate

>  <Target> (3,205)
FGFR

>  <Form> (3,205)
Phosphate 

>  <CAS> (3,205)
1310746-10-1

>  <URL> (3,205)
https://www.selleckchem.com/products/infigratinib-phosphate.html

$$$$

csChFnd80/04182514562D

 31 35  0  0  1  0  0  0  0  0999 V2000
    0.0000    2.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2933    4.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9933    5.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3933    5.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0933    6.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3933    8.0674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6933    6.8550    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6241    2.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4279    2.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    3.2176    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8883    0.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4933    6.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.5933    5.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5933    8.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2933    6.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3653    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2718    5.5639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2 22  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 24  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 12 30  1  6  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 31  1  6  0  0  0
 15 21  1  0  0  0  0
 16 21  1  0  0  0  0
 17 19  2  0  0  0  0
 18 22  1  0  0  0  0
 20 23  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (3,206)
3212

>  <Formula> (3,206)
C24H28FN3O

>  <MolWeight> (3,206)
393.4970232

>  <Cat> (3,206)
E4477

>  <Name> (3,206)
Lumateperone

>  <Synonyms> (3,206)
ITI-007

>  <Target> (3,206)
5-HT Receptor

>  <Form> (3,206)
free base

>  <CAS> (3,206)
313368-91-1

>  <URL> (3,206)
https://www.selleckchem.com/products/lumateperone.html

$$$$

csChFnd80/04182514562D

 16 16  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2001    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2001    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (3,207)
3213

>  <Formula> (3,207)
C9H6I3NO3

>  <MolWeight> (3,207)
556.86225

>  <Cat> (3,207)
E4478

>  <Name> (3,207)
Acetrizoic acid

>  <Target> (3,207)
Others

>  <Form> (3,207)
free base

>  <CAS> (3,207)
85-36-9

>  <URL> (3,207)
https://www.selleckchem.com/products/acetrizoic-acid.html

$$$$

csChFnd80/04182514562D

 42 47  0  0  0  0  0  0  0  0999 V2000
   10.0682    9.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3592   10.6986    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7368    8.8967    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9000    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    7.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    5.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6876    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000   13.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9622    7.0001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2413    6.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1087    8.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1780    7.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6739    5.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4780    8.6836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   14.0434    4.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9802    5.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7498    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7498    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5374    7.0001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8001   12.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 31  1  0  0  0  0
  9 42  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 37  1  0  0  0  0
 33 35  2  0  0  0  0
 34 36  2  0  0  0  0
 35 36  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 38 40  1  0  0  0  0
 39 41  1  0  0  0  0
 40 42  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
>  <Mol_ID> (3,208)
3214

>  <Formula> (3,208)
C31H38F2N8O

>  <MolWeight> (3,208)
576.6832264

>  <Cat> (3,208)
S3575

>  <Name> (3,208)
Zandelisib

>  <Synonyms> (3,208)
ME-401; PWT-143

>  <Target> (3,208)
PI3K

>  <Form> (3,208)
free base

>  <CAS> (3,208)
1401436-95-0

>  <URL> (3,208)
https://www.selleckchem.com/products/zandelisib.html

$$$$

csChFnd80/04182514562D

 29 30  0  0  0  0  0  0  0  0999 V2000
    2.4249    5.6000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9742    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9742    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    7.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1 18  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3 16  1  0  0  0  0
 23  4  1  1  0  0  0
  5  6  1  0  0  0  0
 28  5  1  6  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (3,209)
3215

>  <Formula> (3,209)
C21H33Cl3N4O

>  <MolWeight> (3,209)
463.87192

>  <Cat> (3,209)
S7236

>  <Name> (3,209)
Cariprazine hydrochloride

>  <Synonyms> (3,209)
RGH188 hydrochloride

>  <Target> (3,209)
Dopamine Receptor

>  <Form> (3,209)
hydrochloride

>  <CAS> (3,209)
1083076-69-0

>  <URL> (3,209)
https://www.selleckchem.com/products/cariprazine-rgh-188.html

$$$$

csChFnd80/04182514562D

 37 41  0  0  1  0  0  0  0  0999 V2000
    1.7902    4.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3214   10.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0212    7.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7212    5.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1212    5.8201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0212    4.6076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8212    4.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2212    4.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9212    3.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4027    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   18.5212    3.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    7.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    6.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6488    8.6054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2228    8.1651    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6488    5.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2228    5.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0138    8.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5234    9.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    7.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0138    5.7712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6212    7.0324    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7319    9.4956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8107   10.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3374    4.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3636    3.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9995    3.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0520    1.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6880    2.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7144    1.3648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3212    3.3952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0212    2.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0212    4.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4212    2.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4212    4.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1212    3.3952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
 23  4  1  6  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 32  1  0  0  0  0
 11 31  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  2  0  0  0  0
 17 26  1  0  0  0  0
 18 21  2  0  0  0  0
 19 23  1  0  0  0  0
 19 24  2  0  0  0  0
 20 25  2  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
>  <Mol_ID> (3,210)
3216

>  <Formula> (3,210)
C27H34ClN7OS

>  <MolWeight> (3,210)
540.12316

>  <Cat> (3,210)
S8545

>  <Name> (3,210)
TEN-010 (RG6146,Ro-6870810,(S)-JQ-35)

>  <Synonyms> (3,210)
RG6146, Ro-6870810, (S)-JQ-35

>  <Target> (3,210)
Epigenetic Reader Domain

>  <Form> (3,210)
chloride

>  <CAS> (3,210)
1349719-98-7

>  <URL> (3,210)
https://www.selleckchem.com/products/ten-010.html

$$$$

csChFnd80/04182514562D

 11 10  0  0  0  0  0  0  0  0999 V2000
    5.6001    2.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3001    3.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7001    3.8248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    2.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (3,211)
3217

>  <Formula> (3,211)
C8H12ClNO

>  <MolWeight> (3,211)
173.63998

>  <Cat> (3,211)
E4029

>  <Name> (3,211)
Tyramine hydrochloride

>  <Synonyms> (3,211)
Tyramine hydrochloride

>  <Target> (3,211)
Others

>  <Form> (3,211)
Hydrochloride salt

>  <CAS> (3,211)
60-19-5

>  <URL> (3,211)
https://www.selleckchem.com/products/tyramine-hydrochloride.html

$$$$

csChFnd80/04182514562D

 10 10  0  0  0  0  0  0  0  0999 V2000
    4.2000    2.4248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3001    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8001    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    3.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (3,212)
3218

>  <Formula> (3,212)
C8H8O2

>  <MolWeight> (3,212)
136.14792

>  <Cat> (3,212)
E4048

>  <Name> (3,212)
Phenyl acetate

>  <Synonyms> (3,212)
Phenyl acetate

>  <Target> (3,212)
Others

>  <Form> (3,212)
free base

>  <CAS> (3,212)
122-79-2

>  <URL> (3,212)
https://www.selleckchem.com/products/phenyl-acetate.html

$$$$

csChFnd80/04182514562D

 10  9  0  0  0  0  0  0  0  0999 V2000
    6.0620    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (3,213)
3219

>  <Formula> (3,213)
C10H16

>  <MolWeight> (3,213)
136.23404

>  <Cat> (3,213)
E4110

>  <Name> (3,213)
Myrcene

>  <Synonyms> (3,213)
Myrcene

>  <Target> (3,213)
Others

>  <Form> (3,213)
free base

>  <CAS> (3,213)
123-35-3

>  <URL> (3,213)
https://www.selleckchem.com/products/myrcene.html

$$$$
Trazodone hydrochloride.cdx
csChFnd80/04182514562D

 27 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.5268    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.3341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.9341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    1.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    1.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    1.9341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1698    1.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1066    2.4051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4066    3.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0372    3.3264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5066    2.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2066    3.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5066    4.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1066    4.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4599    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2181    0.8817    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 17  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 18 26  2  0  0  0  0
M  END
>  <Mol_ID> (3,214)
3220

>  <Formula> (3,214)
C19H23Cl2N5O

>  <MolWeight> (3,214)
408.32482

>  <Cat> (3,214)
S2582

>  <Name> (3,214)
Trazodone HCl

>  <Synonyms> (3,214)
AF-1161, KB-831

>  <Target> (3,214)
5-HT Receptor

>  <Form> (3,214)
Hydrochloride

>  <CAS> (3,214)
25332-39-2

>  <URL> (3,214)
http://selleckchem.com/products/trazodone-hydrochloride-desyrel.html

$$$$
Disodium Cromoglycate.cdx
csChFnd80/04182514562D

 36 37  0  0  0  0  0  0  0  0999 V2000
    3.6289   11.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   11.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   12.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    9.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3854    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.2620    9.7879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    1.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    2.0927    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.5703    6.2927    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.1703    6.2927    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  3  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  1  0  0  0  0
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 12 14  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
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 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 26  1  0  0  0  0
 30 31  2  0  0  0  0
 28 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <Mol_ID> (3,215)
3221

>  <Formula> (3,215)
C23H14Na2O11

>  <MolWeight> (3,215)
512.3302

>  <Cat> (3,215)
S1911

>  <Name> (3,215)
Disodium Cromoglycate

>  <Synonyms> (3,215)
Gynazole ,FPL 670 (Cromolyn) Disodium,Cromolyn sodium

>  <Target> (3,215)
Calcium Channel

>  <Form> (3,215)
Disodium Salt

>  <CAS> (3,215)
15826-37-6

>  <URL> (3,215)
http://selleckchem.com/products/disodium-Cromoglycate.html

$$$$
Epalrestat.cdx
csChFnd80/04182514562D

 21 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4041    1.5656    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7735    1.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4735    2.4870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8268    4.8920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5711    3.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8735    4.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 15 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
M  END
>  <Mol_ID> (3,216)
3222

>  <Formula> (3,216)
C15H13NO3S2

>  <MolWeight> (3,216)
319.39862

>  <Cat> (3,216)
S2035

>  <Name> (3,216)
Epalrestat (ONO-2235)

>  <Synonyms> (3,216)
ONO-2235

>  <Target> (3,216)
Aldose Reductase,Carbohydrate Metabolism

>  <Form> (3,216)
free base

>  <CAS> (3,216)
82159-09-9

>  <URL> (3,216)
http://selleckchem.com/products/epalrestat.html

$$$$
NADIDE.cdx
csChFnd80/04182514562D

 44 48  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.4182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5793    4.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    7.5133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7463    2.5956    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1086    1.2433    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5067    1.1701    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0084    2.4771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   15.6180    4.2357    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.9804    2.8834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.3785    2.8102    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.8802    4.1172    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.7922    4.9982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2278    4.4783    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   15.6180    1.5311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1383    1.6401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4402    3.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6527    4.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6527    5.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4402    6.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2278    5.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8609    3.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0691    4.4783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8609    2.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 12 16  1  1  0  0  0
 13 17  1  1  0  0  0
 14 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 20 27  2  0  0  0  0
 20 28  1  0  0  0  0
 29 24  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 29  1  0  0  0  0
 32 34  1  1  0  0  0
 30 35  1  6  0  0  0
 31 36  1  6  0  0  0
 34 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 34  1  0  0  0  0
 38 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 11  7  1  6  0  0  0
M  END
>  <Mol_ID> (3,217)
3223

>  <Formula> (3,217)
C21H27N7O14P2

>  <MolWeight> (3,217)
663.425102

>  <Cat> (3,217)
S2518

>  <Name> (3,217)
NAD+

>  <Synonyms> (3,217)
¦Â-DPN, ¦Â-NAD, ¦Â-Nicotinamide Adenine Dinucleotide,nicotinamide adenine dinucleotide

>  <Target> (3,217)
Others

>  <Form> (3,217)
free base

>  <CAS> (3,217)
53-84-9

>  <URL> (3,217)
http://selleckchem.com/products/nad.html

$$$$
Streptomycin sulfate.cdx
csChFnd80/04182514562D

 99100  0  0  0  0  0  0  0  0999 V2000
    1.4868    1.3951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4868    2.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,218)
3224

>  <Formula> (3,218)
C42H84N14O36S3

>  <MolWeight> (3,218)
1457.38356

>  <Cat> (3,218)
S2572

>  <Name> (3,218)
Streptomycin sulfate

>  <Synonyms> (3,218)
Phytomycin

>  <Target> (3,218)
Antibiotics for Plant Cell Culture,Anti-infection,Selection Antibiotics for Transfected Cell

>  <Form> (3,218)
1.5 Sulfate

>  <CAS> (3,218)
3810-74-0

>  <URL> (3,218)
http://selleckchem.com/products/streptomycin-sulfate.html

$$$$
Clindamycin phosphate.cdx
csChFnd80/04182514562D

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    4.0034    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,219)
3225

>  <Formula> (3,219)
C18H34ClN2O8PS

>  <MolWeight> (3,219)
504.962921

>  <Cat> (3,219)
S2048

>  <Name> (3,219)
Clindamycin Phosphate

>  <Synonyms> (3,219)
NSC 618653

>  <Target> (3,219)
Antibiotics

>  <Form> (3,219)
free base

>  <CAS> (3,219)
24729-96-2

>  <URL> (3,219)
http://selleckchem.com/products/clindamycin-phosphate.html

$$$$
Lornoxicam.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (3,220)
3226

>  <Formula> (3,220)
C13H10ClN3O4S2

>  <MolWeight> (3,220)
371.8192

>  <Cat> (3,220)
S2047

>  <Name> (3,220)
Lornoxicam

>  <Synonyms> (3,220)
Chlortenoxicam

>  <Target> (3,220)
COX

>  <Form> (3,220)
free base

>  <CAS> (3,220)
70374-39-9

>  <URL> (3,220)
http://selleckchem.com/products/lornoxicam-xefo.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (3,221)
3227

>  <Formula> (3,221)
C25H46N14O11S

>  <MolWeight> (3,221)
750.78494

>  <Cat> (3,221)
S4234

>  <Name> (3,221)
Capreomycin Sulfate

>  <Synonyms> (3,221)
N/A

>  <Target> (3,221)
Antibiotics

>  <Form> (3,221)
Sulfate

>  <CAS> (3,221)
1405-37-4

>  <URL> (3,221)
http://selleckchem.com/products/capreomycin-sulfate.html

$$$$
Nefopam HCl.cdx
csChFnd80/04182514562D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4148    1.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8148    1.2889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8048    2.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8048    3.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8148    4.6688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8809    5.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1974    8.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8094    8.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4929    6.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3487    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
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  1  9  1  0  0  0  0
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 18 13  1  0  0  0  0
  4 19  1  0  0  0  0
M  END
>  <Mol_ID> (3,222)
3228

>  <Formula> (3,222)
C17H20ClNO

>  <MolWeight> (3,222)
289.7998

>  <Cat> (3,222)
S4180

>  <Name> (3,222)
Nefopam HCl

>  <Synonyms> (3,222)
Fenazoxine hydrochloride

>  <Target> (3,222)
Sodium Channel

>  <Form> (3,222)
Hydrochloride

>  <CAS> (3,222)
23327-57-3

>  <URL> (3,222)
http://selleckchem.com/products/nefopam-hcl.html

$$$$
Paromomycin Sulfate.cdx
csChFnd80/04182514562D

 50 52  0  0  0  0  0  0  0  0999 V2000
    1.4298   11.5580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 35 36  1  0  0  0  0
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 39 34  1  0  0  0  0
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 40 41  1  0  0  0  0
 37 42  1  1  0  0  0
 35 43  1  1  0  0  0
 36 44  1  6  0  0  0
 34 45  1  6  0  0  0
 46 47  2  0  0  0  0
 46 48  2  0  0  0  0
 46 49  1  0  0  0  0
 46 50  1  0  0  0  0
M  END
>  <Mol_ID> (3,223)
3229

>  <Formula> (3,223)
C23H47N5O18S

>  <MolWeight> (3,223)
713.70698

>  <Cat> (3,223)
S4183

>  <Name> (3,223)
Paromomycin Sulfate

>  <Synonyms> (3,223)
Aminosidine sulfate

>  <Target> (3,223)
Antibiotics,Antibiotics for Mammalian Cell Culture,Antibiotics for Plant Cell Culture,Selection Antibiotics for Transfected Cell

>  <Form> (3,223)
Sulfate

>  <CAS> (3,223)
1263-89-4

>  <URL> (3,223)
http://selleckchem.com/products/paromomycin-sulfate.html

$$$$

csChFnd80/04182514562D

 37 40  0  0  0  0  0  0  0  0999 V2000
    1.2082    8.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    6.3438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,224)
3230

>  <Formula> (3,224)
C26H24N6O4S

>  <MolWeight> (3,224)
516.57156

>  <Cat> (3,224)
S4236

>  <Name> (3,224)
Proflavine Hemisulfate

>  <Synonyms> (3,224)
N/A

>  <Target> (3,224)
Anti-infection,DNA/RNA Synthesis

>  <Form> (3,224)
Sulfate

>  <CAS> (3,224)
1811-28-5

>  <URL> (3,224)
http://selleckchem.com/products/proflavine-hemisulfate.html

$$$$
Bismuth subcitrate potassium.cdx
csChFnd80/04182514562D

 32 24  0  0  0  0  0  0  0  0999 V2000
    8.5664    2.9021    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.7788    3.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9870    2.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7788    4.9972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1953    3.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9870    1.5094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1995    2.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5476    3.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5341    4.2263    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.9086    1.8921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1995    0.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9870    0.1045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4077    0.1069    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.3476    0.0000    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
   14.5917    5.6146    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    1.1750    6.8542    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    6.8164    4.2875    0.0000 Bi  0  1  0  0  0  0  0  0  0  0  0  0
    6.2330    7.8604    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    9.1959    7.7292    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    1.3476    5.3813    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5600    4.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7683    5.3788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5500    2.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476    2.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3376    1.5962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7624    2.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7624    4.3962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9707    2.2986    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.9123    0.9439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5600    3.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0476    3.7986    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 24 25  1  0  0  0  0
 25 23  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 23 29  1  0  0  0  0
 21 30  1  0  0  0  0
 30 23  1  0  0  0  0
 24 31  2  0  0  0  0
 24 32  1  0  0  0  0
M  END
>  <Mol_ID> (3,225)
3231

>  <Formula> (3,225)
C12H10BiK5O14+2

>  <MolWeight> (3,225)
782.67128

>  <Cat> (3,225)
S4093

>  <Name> (3,225)
Bismuth Subcitrate Potassium

>  <Synonyms> (3,225)
N/A

>  <Target> (3,225)
Antibiotics,Bacterial

>  <Form> (3,225)
Potassium salt

>  <CAS> (3,225)
880149-29-1

>  <URL> (3,225)
http://selleckchem.com/products/bismuth-subcitrate-potassium.html

$$$$
Clodronate disodium.cdx
csChFnd80/04182514562D

 13 10  0  0  0  0  0  0  0  0999 V2000
    4.8849    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2937    2.1740    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    3.5053    2.1740    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    5.8748    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9093    0.0144    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1297    1.0510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5937    3.3864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4634    2.9433    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.6693    1.0510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2053    3.3864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356    2.9433    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0275    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    9.1463    2.9543    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  2  0  0  0  0
  3 11  1  0  0  0  0
M  END
>  <Mol_ID> (3,226)
3232

>  <Formula> (3,226)
CH2Cl2Na2O6P2

>  <MolWeight> (3,226)
288.856042

>  <Cat> (3,226)
S4108

>  <Name> (3,226)
Clodronate Disodium

>  <Synonyms> (3,226)
N/A

>  <Target> (3,226)
Others

>  <Form> (3,226)
Disodium salt

>  <CAS> (3,226)
22560-50-5

>  <URL> (3,226)
http://selleckchem.com/products/clodronate-disodium.html

$$$$
Colistin sulfate.cdx
csChFnd80/04182514562D

187182  0  0  0  0  0  0  0  0999 V2000
   18.8613   24.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2661   24.0834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.9661   25.2958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.3661   25.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0661   26.5083    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.0661   24.0834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9661   22.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3661   22.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0661   21.6585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1613   22.8710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1613   25.2958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7613   25.2958    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0613   26.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0613   24.0834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6613   24.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3661   27.7207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4661   26.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1661   27.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5661   27.7207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0661   28.9331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3661   30.1456    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.4661   28.9331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0661   31.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9661   30.1456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4661   31.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1661   30.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.2661   31.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.9661   34.9953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6613   26.5083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7613   22.8710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6277   35.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,227)
3233

>  <Formula> (3,227)
C104H206N32O46S5

>  <MolWeight> (3,227)
2801.26024

>  <Cat> (3,227)
S4029

>  <Name> (3,227)
Colistin Sulfate

>  <Synonyms> (3,227)
Polymixin E Sulfate

>  <Target> (3,227)
Bacterial

>  <Form> (3,227)
Sulfate

>  <CAS> (3,227)
1264-72-8

>  <URL> (3,227)
http://selleckchem.com/products/colistin-sulfate.html

$$$$
Dexamethasone sodium phosphate.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (3,228)
3234

>  <Formula> (3,228)
C22H28FNa2O8P

>  <MolWeight> (3,228)
516.4046242

>  <Cat> (3,228)
S4028

>  <Name> (3,228)
Dexamethasone Sodium Phosphate

>  <Synonyms> (3,228)
Dexamethasone?21-phosphate disodium salt

>  <Target> (3,228)
Autophagy,Complement System,COVID-19,COX,IL Receptor

>  <Form> (3,228)
Disodium salt

>  <CAS> (3,228)
55203-24-2

>  <URL> (3,228)
http://selleckchem.com/products/dexamethasone-sodium-phosphate.html

$$$$
S2597-Oseltamivir phosphate.cdx
csChFnd80/04182514562D

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    3.6373    5.8610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    3.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.0561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.9512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    1.4000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5243    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7243    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  2  0  0  0  0
  3 12  1  6  0  0  0
  1 13  1  6  0  0  0
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 14 15  1  0  0  0  0
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  2 19  1  1  0  0  0
 19 20  1  0  0  0  0
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M  END
>  <Mol_ID> (3,229)
3235

>  <Formula> (3,229)
C16H31N2O8P

>  <MolWeight> (3,229)
410.399701

>  <Cat> (3,229)
S2597

>  <Name> (3,229)
Oseltamivir Phosphate

>  <Synonyms> (3,229)
Tamiflu

>  <Target> (3,229)
Influenza Virus,Neuraminidase

>  <Form> (3,229)
Phosphate salt

>  <CAS> (3,229)
204255-11-8

>  <URL> (3,229)
http://selleckchem.com/products/oseltamivir-phosphate-Tamiflu.html

$$$$
S4117.cdx
csChFnd80/04182514562D

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    0.0000    4.5788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2619    5.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619    5.0888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,230)
3236

>  <Formula> (3,230)
C5H15N3O8P2

>  <MolWeight> (3,230)
307.135422

>  <Cat> (3,230)
S4117

>  <Name> (3,230)
Histamine Phosphate

>  <Synonyms> (3,230)
Histamine diphosphate

>  <Target> (3,230)
Histamine Receptor

>  <Form> (3,230)
Phosphate

>  <CAS> (3,230)
51-74-1

>  <URL> (3,230)
http://selleckchem.com/products/histamine-phosphate.html

$$$$
BLU9931.cdx
csChFnd80/04182514562D

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    7.2536    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8909    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1033    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3115    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9446    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  4  7  1  0  0  0  0
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 31 35  1  0  0  0  0
M  END
>  <Mol_ID> (3,231)
3237

>  <Formula> (3,231)
C26H22Cl2N4O3

>  <MolWeight> (3,231)
509.38388

>  <Cat> (3,231)
S7819

>  <Name> (3,231)
BLU9931

>  <Synonyms> (3,231)
N/A

>  <Target> (3,231)
FGFR

>  <Form> (3,231)
Free Base

>  <CAS> (3,231)
1538604-68-0

>  <URL> (3,231)
http://selleckchem.com/products/blu9931.html

$$$$
TP-0903.cdx
csChFnd80/04182514562D

 35 38  0  0  0  0  0  0  0  0999 V2000
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    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 13  8  1  0  0  0  0
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M  END
>  <Mol_ID> (3,232)
3238

>  <Formula> (3,232)
C24H30ClN7O2S

>  <MolWeight> (3,232)
516.0587

>  <Cat> (3,232)
S7846

>  <Name> (3,232)
Dubermatinib(TP-0903)

>  <Synonyms> (3,232)
N/A

>  <Target> (3,232)
Apoptosis related,Axl

>  <Form> (3,232)
Free Base

>  <CAS> (3,232)
1341200-45-0

>  <URL> (3,232)
http://selleckchem.com/products/tp-0903.html

$$$$
S3973 L-SelenoMethionine.cdx
csChFnd80/04182514562D

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    4.8497    2.0987    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0629    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    1.3949    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (3,233)
3239

>  <Formula> (3,233)
C5H11NO2Se

>  <MolWeight> (3,233)
196.10634

>  <Cat> (3,233)
S3973

>  <Name> (3,233)
L-SelenoMethionine

>  <Synonyms> (3,233)
N/A

>  <Target> (3,233)
ROS

>  <Form> (3,233)
free base

>  <CAS> (3,233)
3211-76-5

>  <URL> (3,233)
http://selleckchem.com/products/l-selenomethionine.html

$$$$
S3752 isoleucine.cdx
csChFnd80/04182514562D

  9  8  0  0  0  0  0  0  0  0999 V2000
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    2.4243    2.0998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.4243    3.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    3.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  5  9  1  0  0  0  0
M  END
>  <Mol_ID> (3,234)
3240

>  <Formula> (3,234)
C6H13NO2

>  <MolWeight> (3,234)
131.17292

>  <Cat> (3,234)
S3752

>  <Name> (3,234)
isoleucine

>  <Synonyms> (3,234)
Ile

>  <Target> (3,234)
Others

>  <Form> (3,234)
free base

>  <CAS> (3,234)
73-32-5

>  <URL> (3,234)
http://selleckchem.com/products/isoleucine.html

$$$$
S3753 L-Leucine.cdx
csChFnd80/04182514562D

  9  8  0  0  0  0  0  0  0  0999 V2000
    3.6380    1.3998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4243    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    3.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
M  END
>  <Mol_ID> (3,235)
3241

>  <Formula> (3,235)
C6H13NO2

>  <MolWeight> (3,235)
131.17292

>  <Cat> (3,235)
S3753

>  <Name> (3,235)
L-Leucine

>  <Synonyms> (3,235)
(S)-Leucine, Leu

>  <Target> (3,235)
mTOR

>  <Form> (3,235)
free base

>  <CAS> (3,235)
61-90-5

>  <URL> (3,235)
http://selleckchem.com/products/l-leucine.html

$$$$
S3891 Vincamine.cdx
csChFnd80/04182514562D

 27 31  0  0  0  0  0  0  0  0999 V2000
    5.0498    4.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657    3.0634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4215    3.8093    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6096    5.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5768    1.7320    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7213    3.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8690    2.5287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3382    4.8681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0197    5.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5119    6.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9521    1.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2270    1.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5660    0.3348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    3.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2370    2.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3201    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8799    6.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7062    4.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8301    6.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7286    0.2148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3539    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1683    3.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6991    0.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3128    5.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3534    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0249    5.1045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 27  1  6  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  6  0  0  0
  5 13  1  1  0  0  0
  6 14  2  0  0  0  0
  6  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  6  0  0  0
  7 11  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  2  0  0  0  0
 10 17  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  2  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 18 23  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 22 25  2  0  0  0  0
M  END
>  <Mol_ID> (3,236)
3242

>  <Formula> (3,236)
C21H26N2O3

>  <MolWeight> (3,236)
354.44274

>  <Cat> (3,236)
S3891

>  <Name> (3,236)
Vincamine

>  <Synonyms> (3,236)
Angiopac, Devincan, Equipur, Minorin, Novicet, Oxybral, Perval, Sostenil, Tripervan

>  <Target> (3,236)
Others

>  <Form> (3,236)
free base

>  <CAS> (3,236)
1617-90-9

>  <URL> (3,236)
http://selleckchem.com/products/vincamine.html

$$$$
Vitamin A palmitate.cdx
csChFnd80/04182514562D

 38 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142    6.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9191    6.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  4 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 12 20  1  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END
>  <Mol_ID> (3,237)
3243

>  <Formula> (3,237)
C36H60O2

>  <MolWeight> (3,237)
524.8604

>  <Cat> (3,237)
S4126

>  <Name> (3,237)
Retinyl (Vitamin A) Palmitate

>  <Synonyms> (3,237)
Vitamin A palmitate

>  <Target> (3,237)
Vitamin

>  <Form> (3,237)
Free Base

>  <CAS> (3,237)
79-81-2

>  <URL> (3,237)
http://selleckchem.com/products/vitamin-a-palmitate.html

$$$$
14028-44-5.cdx
csChFnd80/04182514562D

 22 25  0  0  0  0  0  0  0  0999 V2000
    4.6188    3.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5159    2.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1699    4.6683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2465    3.4023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2003    0.9581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8425    2.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3488    5.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5688    4.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3570    2.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9003    0.3307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2116    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8729    1.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8848    7.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1125    6.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6458    0.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0415    2.7561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5573    0.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1995    2.1593    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2724    7.2722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6346    0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2851    0.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 15  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  1  0  0  0  0
 12 17  1  0  0  0  0
 13 19  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (3,238)
3244

>  <Formula> (3,238)
C17H16ClN3O

>  <MolWeight> (3,238)
313.78144

>  <Cat> (3,238)
S4218

>  <Name> (3,238)
Amoxapine

>  <Synonyms> (3,238)
CL 67772,Asendin

>  <Target> (3,238)
Amino acid transporter,GlyT

>  <Form> (3,238)
free base

>  <CAS> (3,238)
14028-44-5

>  <URL> (3,238)
http://selleckchem.com/products/amoxapine.html

$$$$
Minocycline hydrochloride.cdx
csChFnd80/04182514562D

 36 38  0  0  0  0  0  0  0  0999 V2000
    7.2501    3.4849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2501    2.1074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4778    4.1760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0757    4.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0370    1.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4778    1.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2452    0.6959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6958    3.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4924    5.5778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8528    3.4946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8528    2.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0321    0.0144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6814    2.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4586    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9188    4.1567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7152    6.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2742    6.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6541    4.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6347    1.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8995    1.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4264    3.5187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4264    2.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6251    0.0192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0788    2.1411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9817    0.0048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2228    4.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1987    1.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0048    3.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1938    0.0338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457    6.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0097    6.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2645    4.8721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8674    4.8867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7070    8.9283    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
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 10 35  1  6  0  0  0
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 13 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
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 20 25  2  0  0  0  0
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 21 22  2  0  0  0  0
 22 27  1  0  0  0  0
 26 28  2  0  0  0  0
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 28 30  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
M  END
>  <Mol_ID> (3,239)
3245

>  <Formula> (3,239)
C23H28ClN3O7

>  <MolWeight> (3,239)
493.93732

>  <Cat> (3,239)
S4226

>  <Name> (3,239)
Minocycline (CL 59806) HCl

>  <Synonyms> (3,239)
Minocin

>  <Target> (3,239)
Antibiotics

>  <Form> (3,239)
Hydrochloride

>  <CAS> (3,239)
13614-98-7

>  <URL> (3,239)
http://selleckchem.com/products/minocycline-hcl.html

$$$$
Apramycin Sulfate.cdx
csChFnd80/04182514562D

 44 46  0  0  0  0  0  0  0  0999 V2000
    8.5918    6.7857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 20 24  1  0  0  0  0
 20 25  1  6  0  0  0
 21 26  1  0  0  0  0
 21 27  1  1  0  0  0
 22 28  1  0  0  0  0
 22 29  1  1  0  0  0
 23 30  1  0  0  0  0
 23 31  1  1  0  0  0
 24 32  1  1  0  0  0
 24 30  1  0  0  0  0
 26 33  1  0  0  0  0
 26 34  1  6  0  0  0
 28 33  1  0  0  0  0
 30 35  1  6  0  0  0
 31 36  1  0  0  0  0
 33 37  1  1  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  2  0  0  0  0
 40 44  2  0  0  0  0
M  END
>  <Mol_ID> (3,240)
3246

>  <Formula> (3,240)
C21H43N5O15S

>  <MolWeight> (3,240)
637.65562

>  <Cat> (3,240)
S4254

>  <Name> (3,240)
Apramycin Sulfate

>  <Synonyms> (3,240)
Ai3-29795

>  <Target> (3,240)
Antibiotics

>  <Form> (3,240)
Sulfate

>  <CAS> (3,240)
65710-07-8

>  <URL> (3,240)
http://selleckchem.com/products/apramycin-sulfate.html

$$$$
EPZ005687.cdx
csChFnd80/04182514562D

 40 45  0  0  0  0  0  0  0  0999 V2000
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5183    8.8326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6954    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5183    6.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0856   10.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 24 10  1  0  0  0  0
  5 25  1  0  0  0  0
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 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
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 37 32  1  0  0  0  0
 16 38  2  0  0  0  0
 18 39  1  0  0  0  0
 20 40  1  0  0  0  0
M  END
>  <Mol_ID> (3,241)
3247

>  <Formula> (3,241)
C32H37N5O3

>  <MolWeight> (3,241)
539.66788

>  <Cat> (3,241)
S7004

>  <Name> (3,241)
EPZ005687

>  <Synonyms> (3,241)
N/A

>  <Target> (3,241)
EZH1/2,Histone Methyltransferase

>  <Form> (3,241)
Free Base

>  <CAS> (3,241)
1396772-26-1

>  <URL> (3,241)
http://selleckchem.com/products/epz005687.html

$$$$
CEPHALEXIN (cephalexin).cdx
csChFnd80/04182514562D

 25 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2578    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6578    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8702    1.3927    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8702    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  7 11  1  6  0  0  0
 12 13  1  0  0  0  0
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 14 15  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 12  9  1  6  0  0  0
 15 20  1  1  0  0  0
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 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 18 25  1  0  0  0  0
M  END
>  <Mol_ID> (3,242)
3248

>  <Formula> (3,242)
C16H17N3O4S

>  <MolWeight> (3,242)
347.38888

>  <Cat> (3,242)
S1502

>  <Name> (3,242)
Cephalexin

>  <Synonyms> (3,242)
Cefalexin

>  <Target> (3,242)
Antibiotics,Bacterial

>  <Form> (3,242)
free base

>  <CAS> (3,242)
15686-71-2

>  <URL> (3,242)
http://selleckchem.com/products/Cephalexin-(Cefalexin).html

$$$$

csChFnd80/04182514562D

 29 28  0  0  0  0  0  0  0  0999 V2000
    3.3123    3.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0146    4.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0146    2.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9123    3.5633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4194    4.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3147    5.9921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4194    2.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3509    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.1219    3.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0146    7.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1194    1.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    1.1386    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4248    1.6509    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.5193    1.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2193    2.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5169    3.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6241    2.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2193    4.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3265    3.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6240    4.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5193    5.9921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7264    3.5633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3240    5.9921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1195    5.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263    2.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7239    5.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1921    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.5334    0.2927    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 21  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Mol_ID> (3,243)
3249

>  <Formula> (3,243)
C18H19Na2O8P

>  <MolWeight> (3,243)
440.291961

>  <Cat> (3,243)
S7204

>  <Name> (3,243)
Fosbretabulin (Combretastatin A4 Phosphate (CA4P)) Disodium

>  <Synonyms> (3,243)
CA 4DP

>  <Target> (3,243)
Apoptosis related,Microtubule Associated

>  <Form> (3,243)
Disodium salt

>  <CAS> (3,243)
168555-66-6

>  <URL> (3,243)
http://selleckchem.com/products/fosbretabulin-disodium-combretastatin-a-4-phosphate-disodium-ca4p-disodium.html

$$$$
XL388.cdx
csChFnd80/04182514562D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.9705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3608    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7257    0.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3331    1.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7257    2.8342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3608    3.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5955    3.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0858    5.2237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9751    3.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4866    2.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8709    2.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7438    3.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2323    4.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8480    4.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3383    6.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1022    5.6937    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.1234    3.0918    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.0554    4.1299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4234    1.8794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8234    1.8794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 29 32  2  0  0  0  0
M  END
>  <Mol_ID> (3,244)
3250

>  <Formula> (3,244)
C23H22FN3O4S

>  <MolWeight> (3,244)
455.5018832

>  <Cat> (3,244)
S7035

>  <Name> (3,244)
XL388

>  <Synonyms> (3,244)
N/A

>  <Target> (3,244)
mTOR

>  <Form> (3,244)
free base

>  <CAS> (3,244)
1251156-08-7

>  <URL> (3,244)
http://selleckchem.com/products/xl388.html

$$$$
canrenoic acid, potassium salt.cdx
csChFnd80/04182514562D

 30 32  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6061    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    4.6326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0367    5.9116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2434    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2434    6.7326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4558    4.6326    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    3.4042    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.3951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.3951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5722    5.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  6  0  0  0
  7 14  1  1  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 10 26  1  1  0  0  0
  2 27  1  1  0  0  0
  5 28  1  6  0  0  0
  1 29  1  6  0  0  0
  3 30  1  1  0  0  0
M  END
>  <Mol_ID> (3,245)
3251

>  <Formula> (3,245)
C22H29KO4

>  <MolWeight> (3,245)
396.56156

>  <Cat> (3,245)
S4392

>  <Name> (3,245)
Potassium Canrenoate

>  <Synonyms> (3,245)
Canrenoic Acid Potassium Salt

>  <Target> (3,245)
Others

>  <Form> (3,245)
Potassium salt

>  <CAS> (3,245)
2181-04-6

>  <URL> (3,245)
http://selleckchem.com/products/potassium-canrenoate.html

$$$$
ceftazidime pentahydrate.cdx
csChFnd80/04182514562D

 43 41  0  0  0  0  0  0  0  0999 V2000
   10.1565    7.9098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3825    8.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5861    7.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5739    6.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3577    5.8034    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.1490    6.5098    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7424    6.5240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7632    7.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3825   10.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1701   10.7033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5950   10.7033    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.7986    8.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2327    8.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4421    7.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4360    6.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2205    5.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0111    6.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0110    7.8885    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.7732    8.9139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7524    5.5340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3991    5.9114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0478    7.2666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4092    4.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    5.2838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0669    4.2939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    3.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    4.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0770    6.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    5.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    2.3140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0053    1.6694    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6530    1.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8905    2.4812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7715    3.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0785    3.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1513    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7782    5.1598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3456   17.1615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5895   17.1615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4676    7.4054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7115    7.4054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2237    7.4054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  8  1  0  0  0  0
  1  6  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  2  9  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 12 18  1  0  0  0  0
  3 12  1  0  0  0  0
  8 19  2  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  2  0  0  0  0
 27 30  1  0  0  0  0
 26 31  1  0  0  0  0
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M  END
>  <Mol_ID> (3,246)
3252

>  <Formula> (3,246)
C22H32N6O12S2

>  <MolWeight> (3,246)
636.65248

>  <Cat> (3,246)
S4314

>  <Name> (3,246)
Ceftazidime Pentahydrate

>  <Synonyms> (3,246)
O.O.O.O.O.[H][C@]12SCC(C[N+]3=CC=CC=C3)=C(N1C(=O)[C@H]2NC(=O)C(=N\OC(C)(C)C(O)=O)\C1=CSC(N)=N1)C([O-])=O |r, c:8, 10, 12, 36, t:6, 32|

>  <Target> (3,246)
Others

>  <Form> (3,246)
Pentahydrate

>  <CAS> (3,246)
78439-06-2

>  <URL> (3,246)
http://www.selleckchem.com/products/ceftazidime-pentahydrate.html

$$$$
Ebastine.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (3,247)
3253

>  <Formula> (3,247)
C32H39NO2

>  <MolWeight> (3,247)
469.65756

>  <Cat> (3,247)
S4262

>  <Name> (3,247)
Ebastine

>  <Synonyms> (3,247)
LAS-W 090,RP64305

>  <Target> (3,247)
Histamine Receptor

>  <Form> (3,247)
free base

>  <CAS> (3,247)
90729-43-4

>  <URL> (3,247)
http://selleckchem.com/products/ebastine.html

$$$$
EPZ-6438 (E7438).cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (3,248)
3254

>  <Formula> (3,248)
C34H44N4O4

>  <MolWeight> (3,248)
572.73756

>  <Cat> (3,248)
S7128

>  <Name> (3,248)
Tazemetostat (EPZ-6438)

>  <Synonyms> (3,248)
E7438

>  <Target> (3,248)
EZH1/2,Histone Methyltransferase

>  <Form> (3,248)
free base

>  <CAS> (3,248)
1403254-99-8

>  <URL> (3,248)
http://selleckchem.com/products/epz-6438.html

$$$$
BMS863233.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (3,249)
3255

>  <Formula> (3,249)
C14H13Cl2N3O2

>  <MolWeight> (3,249)
326.17792

>  <Cat> (3,249)
S7547

>  <Name> (3,249)
XL413 (BMS-863233)

>  <Synonyms> (3,249)
N/A

>  <Target> (3,249)
CDK

>  <Form> (3,249)
free base

>  <CAS> (3,249)
1169562-71-3

>  <URL> (3,249)
http://selleckchem.com/products/xl413-bms-863233.html

$$$$
Rilmenidine phosphate.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (3,250)
3256

>  <Formula> (3,250)
C10H19N2O5P

>  <MolWeight> (3,250)
278.242021

>  <Cat> (3,250)
S7548

>  <Name> (3,250)
Rilmenidine Phosphate

>  <Synonyms> (3,250)
N/A

>  <Target> (3,250)
Imidazoline Receptor

>  <Form> (3,250)
Phosphate

>  <CAS> (3,250)
85409-38-7

>  <URL> (3,250)
http://selleckchem.com/products/rilmenidine-phosphate.html

$$$$
Micafungin sodium.cdx
csChFnd80/04182514562D

 90 96  0  0  0  0  0  0  0  0999 V2000
   12.4766   14.7081    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5951   13.8652    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1898   14.1591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8840   14.4120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3713   10.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6475   16.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3853   13.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0195   12.7070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9472   13.6334    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.0715   11.5508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4628   11.4173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6066   14.1780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1181   15.0229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4782   13.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1800   10.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7801   10.1983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4944    8.9942    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1048    9.1651    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3664    7.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3384   10.3345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2460    5.7126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5595    5.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7906    3.8447    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1002    3.3520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7094    2.9552    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.2040    4.8332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9972    3.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9489   11.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7780    9.9474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  2  4  1  6  0  0  0
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M  END
>  <Mol_ID> (3,251)
3257

>  <Formula> (3,251)
C56H70N9NaO23S

>  <MolWeight> (3,251)
1292.25627

>  <Cat> (3,251)
S4287

>  <Name> (3,251)
Micafungin (FK 463) Sodium

>  <Synonyms> (3,251)
Mycamine Sodium

>  <Target> (3,251)
Fungal

>  <Form> (3,251)
Sodium Salt

>  <CAS> (3,251)
208538-73-2

>  <URL> (3,251)
http://selleckchem.com/products/micafungin-sodium.html

$$$$
Amifostine .cdx
csChFnd80/04182514562D

 15 11  0  0  0  0  0  0  0  0999 V2000
    9.7763    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7477    1.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1065    0.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0779    1.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4367    1.3418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4082    2.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7669    2.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7384    3.0207    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.0972    2.6835    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.4344    4.0423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7599    1.3247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4559    2.3463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   11.6794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.6794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611    1.9572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (3,252)
3258

>  <Formula> (3,252)
C5H21N2O6PS

>  <MolWeight> (3,252)
268.268801

>  <Cat> (3,252)
S4298

>  <Name> (3,252)
Amifostine trihydrate

>  <Synonyms> (3,252)
WR2721 trihydrate

>  <Target> (3,252)
Others

>  <Form> (3,252)
trihydrate

>  <CAS> (3,252)
112901-68-5

>  <URL> (3,252)
http://selleckchem.com/products/amifostine.html

$$$$
Caspofungin acetate.cdx
csChFnd80/04182514562D

 90 91  0  0  0  0  0  0  0  0999 V2000
    1.2082   14.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8332   13.9271    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8332   12.5271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   14.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1666   13.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1666   12.5271    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,253)
3259

>  <Formula> (3,253)
C56H96N10O19

>  <MolWeight> (3,253)
1213.41704

>  <Cat> (3,253)
S3073

>  <Name> (3,253)
Caspofungin (MK-0991) Acetate

>  <Synonyms> (3,253)
L-743872

>  <Target> (3,253)
Fungal

>  <Form> (3,253)
diacetate

>  <CAS> (3,253)
179463-17-3

>  <URL> (3,253)
http://selleckchem.com/products/caspofungin-acetate.html

$$$$
INVEGA (paliperidone).cdx
csChFnd80/04182514562D

 31 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,254)
3260

>  <Formula> (3,254)
C23H27FN4O3

>  <MolWeight> (3,254)
426.4838832

>  <Cat> (3,254)
S1724

>  <Name> (3,254)
Paliperidone

>  <Synonyms> (3,254)
N/A

>  <Target> (3,254)
Dopamine Receptor

>  <Form> (3,254)
free base

>  <CAS> (3,254)
144598-75-4

>  <URL> (3,254)
http://selleckchem.com/products/Paliperidone(Invega).html

$$$$
Heparin sodium.cdx
csChFnd80/04182514562D

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   23.8114    2.2156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3948    4.5419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6072    5.2419    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.3072    4.0295    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   27.6615    4.3843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   29.0076    4.0295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   28.3077    5.2419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9533    4.8872    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   25.0948    3.3295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0239    3.0320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.6615    1.6797    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   26.3139    1.3186    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   28.6480    0.6932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6750    2.6662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2533    6.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2533    7.4997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2633    8.4896    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   24.2734    9.4796    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   26.4758    9.1896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0509    7.7896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.3599    4.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5227    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
   30.9167    4.2102    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  3  2  1  1  0  0  0
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 11 13  2  0  0  0  0
 11 14  2  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  6  0  0  0
  4 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
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 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 21 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 32 31  1  1  0  0  0
 32 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 30  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  2  0  0  0  0
 36 39  1  0  0  0  0
 35 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 32 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  2  0  0  0  0
 44 47  1  0  0  0  0
 33 48  1  6  0  0  0
 48 49  1  0  0  0  0
 49 50  1  1  0  0  0
 50 51  1  1  0  0  0
 52 51  1  1  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 49  1  0  0  0  0
 50 55  1  0  0  0  0
 54 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  2  0  0  0  0
 51 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  2  0  0  0  0
 60 63  2  0  0  0  0
 52 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  1  0  0  0
 67 66  1  1  0  0  0
 68 67  1  1  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 65  1  0  0  0  0
 66 71  1  0  0  0  0
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 73 74  1  0  0  0  0
 73 75  2  0  0  0  0
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 79 80  1  0  0  0  0
 79 81  2  0  0  0  0
 79 82  2  0  0  0  0
 68 83  1  0  0  0  0
A   16
R
A   42
R
A   84
*
A   85
*
M  END
>  <Mol_ID> (3,255)
3261

>  <Formula> (3,255)
C33H47N3O39R4S6-8

>  <MolWeight> (3,255)
1302.11298

>  <Cat> (3,255)
S1346

>  <Name> (3,255)
Heparin sodium

>  <Synonyms> (3,255)
N/A

>  <Target> (3,255)
Autophagy,Factor Xa,Thrombin

>  <Form> (3,255)
Sodium salt

>  <CAS> (3,255)
9041-08-1

>  <URL> (3,255)
http://selleckchem.com/products/Heparin-sodium.html

$$$$
Hydroxychloroquine sulfate.cdx
csChFnd80/04182514562D

 28 28  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  2  0  0  0  0
M  END
>  <Mol_ID> (3,256)
3262

>  <Formula> (3,256)
C18H28ClN3O5S

>  <MolWeight> (3,256)
433.95002

>  <Cat> (3,256)
S4430

>  <Name> (3,256)
Hydroxychloroquine Sulfate (NSC 4375)

>  <Synonyms> (3,256)
HCQ

>  <Target> (3,256)
Anti-infection,Autophagy,COVID-19,TLR

>  <Form> (3,256)
Sulfate

>  <CAS> (3,256)
747-36-4

>  <URL> (3,256)
http://selleckchem.com/products/hydroxychloroquine-sulfate.html

$$$$
Isepamicin sulfate.cdx
csChFnd80/04182514562D

 46 47  0  0  0  0  0  0  0  0999 V2000
   10.9119    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9744    2.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8498    3.7275    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.8498    5.1226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8498    2.3324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2449    3.7275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4546    3.7275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 10 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
  6 21  1  6  0  0  0
  5 22  1  1  0  0  0
 22 23  1  0  0  0  0
  4 24  1  1  0  0  0
  4 25  1  6  0  0  0
  1 26  1  1  0  0  0
 13 27  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 29 33  1  6  0  0  0
  9 34  1  6  0  0  0
 11 35  1  6  0  0  0
 15 36  1  6  0  0  0
 16 37  1  1  0  0  0
 17 38  1  6  0  0  0
 18 39  1  1  0  0  0
 19 40  1  6  0  0  0
 40 41  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  2  0  0  0  0
 42 45  1  0  0  0  0
 42 46  1  0  0  0  0
M  END
>  <Mol_ID> (3,257)
3263

>  <Formula> (3,257)
C22H45N5O16S

>  <MolWeight> (3,257)
667.6816

>  <Cat> (3,257)
S4271

>  <Name> (3,257)
Isepamicin Sulphate

>  <Synonyms> (3,257)
Isepamicine (Isepamycin, sch21420) Sulphate

>  <Target> (3,257)
Antibiotics,Bacterial

>  <Form> (3,257)
free base

>  <CAS> (3,257)
67814-76-0

>  <URL> (3,257)
http://selleckchem.com/products/isepamicin-sulphate.html

$$$$
Defactinib.cdx
csChFnd80/04182514562D

 35 37  0  0  0  0  0  0  0  0999 V2000
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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S6 Kinase

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Free Base

>  <CAS> (3,259)
1082949-67-4

>  <URL> (3,259)
http://selleckchem.com/products/ly2584702.html

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Indoximod.cdx
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S7756

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Indoximod (NLG-8189£©

>  <Synonyms> (3,260)
1-Methyl-D-tryptophan, 1-MT

>  <Target> (3,260)
IDO/TDO

>  <Form> (3,260)
Free Base

>  <CAS> (3,260)
110117-83-4

>  <URL> (3,260)
http://selleckchem.com/products/indoximod-nlg-8189.html

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GSK126.cdx
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GSK2816126A, GSK2816126

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EZH1/2,Histone Methyltransferase

>  <Form> (3,261)
Free Base

>  <CAS> (3,261)
1346574-57-9

>  <URL> (3,261)
http://selleckchem.com/products/gsk126.html

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M  END
>  <Mol_ID> (3,262)
3268

>  <Formula> (3,262)
C20H19N5Na2O6R

>  <MolWeight> (3,262)
471.3743

>  <Cat> (3,262)
S7785

>  <Name> (3,262)
Pemetrexed Disodium Hydrate

>  <Synonyms> (3,262)
LY-231514 Disodium Hydrate

>  <Target> (3,262)
Apoptosis related,Autophagy,DHFR

>  <Form> (3,262)
Disodium Hydrate

>  <CAS> (3,262)
357166-30-4

>  <URL> (3,262)
http://selleckchem.com/products/pemetrexed-disodium-hydrate.html

$$$$
LB-100.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (3,263)
3269

>  <Formula> (3,263)
C13H20N2O4

>  <MolWeight> (3,263)
268.3089

>  <Cat> (3,263)
S7537

>  <Name> (3,263)
LB-100

>  <Synonyms> (3,263)
N/A

>  <Target> (3,263)
PP2A

>  <Form> (3,263)
free base

>  <CAS> (3,263)
1026680-07-8

>  <URL> (3,263)
http://selleckchem.com/products/lb-100.html

$$$$
s4030.cdx
csChFnd80/04182514562D

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R=
A   49
or
A   50
or
M  CFW   2 BOND_GSTEREO 5
M  CFW   8 BOND_GSTEREO 5
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M  END
>  <Mol_ID> (3,264)
3270

>  <Formula> (3,264)
C27H64N7O11R4S

>  <MolWeight> (3,264)
694.90236

>  <Cat> (3,264)
S4030

>  <Name> (3,264)
Gentamicin Sulfate

>  <Synonyms> (3,264)
NSC-82261, SCH9724

>  <Target> (3,264)
Antibiotics,Antibiotics for Mammalian Cell Culture,Antibiotics for Plant Cell Culture,Selection Antibiotics for Transfected Cell

>  <Form> (3,264)
Sulfate

>  <CAS> (3,264)
1405-41-0

>  <URL> (3,264)
http://selleckchem.com/products/gentamicin-sulfate.html

$$$$
LY3009120.cdx
csChFnd80/04182514562D

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>  <Mol_ID> (3,265)
3271

>  <Formula> (3,265)
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>  <MolWeight> (3,265)
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>  <Cat> (3,265)
S7842

>  <Name> (3,265)
LY3009120

>  <Synonyms> (3,265)
DP-4978

>  <Target> (3,265)
Autophagy,Raf

>  <Form> (3,265)
Free Base

>  <CAS> (3,265)
1454682-72-4

>  <URL> (3,265)
http://selleckchem.com/products/ly3009120.html

$$$$
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csChFnd80/04182514562D

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    9.6232    0.9607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7521    1.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3134    3.1182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9134    3.1118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6669    5.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3696    7.2284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0361    7.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2973    5.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12  8  1  0  0  0  0
 12 13  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
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 17 18  2  0  0  0  0
 18 14  1  0  0  0  0
  7 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23  7  1  0  0  0  0
M  END
>  <Mol_ID> (3,266)
3272

>  <Formula> (3,266)
C13H14N8O2

>  <MolWeight> (3,266)
314.30266

>  <Cat> (3,266)
S8138

>  <Name> (3,266)
Molidustat (BAY 85-3934)

>  <Synonyms> (3,266)
N/A

>  <Target> (3,266)
HIF

>  <Form> (3,266)
free base

>  <CAS> (3,266)
1154028-82-6

>  <URL> (3,266)
http://selleckchem.com/products/molidustat-(bay85-3934).html

$$$$

csChFnd80/04182514562D

 59 64  0  0  0  0  0  0  0  0999 V2000
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   12.4873   10.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2749   11.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0625   10.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0625   13.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2749   12.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.0623    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6375    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4250    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6375    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.4872    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.0623    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3623    6.8124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7623    6.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1499    7.5124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6375    5.6000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
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 11 12  2  0  0  0  0
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  3 11  1  0  0  0  0
  4 14  2  0  0  0  0
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 16 17  1  0  0  0  0
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 16 18  1  1  0  0  0
 15  1  1  1  0  0  0
  7 19  1  0  0  0  0
  9 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 21 23  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  1  0  0  0
  8 25  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 32 41  1  0  0  0  0
 36 41  2  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 34 42  1  0  0  0  0
 35 45  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 46 48  1  0  0  0  0
 47 49  1  1  0  0  0
 46 32  1  1  0  0  0
 38 50  1  0  0  0  0
 40 51  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 52 54  1  0  0  0  0
 54 58  1  0  0  0  0
 58 59  1  1  0  0  0
 39 56  1  0  0  0  0
M  END
>  <Mol_ID> (3,267)
3273

>  <Formula> (3,267)
C38H42Cl2F4N6O9

>  <MolWeight> (3,267)
873.6744928

>  <Cat> (3,267)
S2152

>  <Name> (3,267)
Sitafloxacin Hydrate

>  <Synonyms> (3,267)
DU-6859a

>  <Target> (3,267)
Antibiotics

>  <Form> (3,267)
1.5 hydrate

>  <CAS> (3,267)
163253-35-8

>  <URL> (3,267)
http://selleckchem.com/products/Sitafloxacin(DU-6859A).html

$$$$

csChFnd80/04182514562D

  9  8  0  0  0  0  0  0  0  0999 V2000
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (3,268)
3274

>  <Formula> (3,268)
C8H18O

>  <MolWeight> (3,268)
130.22792

>  <Cat> (3,268)
E4234

>  <Name> (3,268)
1-Octanol

>  <Synonyms> (3,268)
1-Octanol

>  <Target> (3,268)
calcium channel; Endogenous Metabolite

>  <Form> (3,268)
free base

>  <CAS> (3,268)
111-87-5

>  <URL> (3,268)
https://www.selleckchem.com/products/1-octanol.html

$$$$

csChFnd80/04182514562D

  6  5  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
M  END
>  <Mol_ID> (3,269)
3275

>  <Formula> (3,269)
C4H10O2

>  <MolWeight> (3,269)
90.121

>  <Cat> (3,269)
E4324

>  <Name> (3,269)
1,3-BUTANEDIOL

>  <Synonyms> (3,269)
1,3-BUTANEDIOL

>  <Target> (3,269)
Endogenous Metabolite

>  <Form> (3,269)
free base

>  <CAS> (3,269)
107-88-0

>  <URL> (3,269)
https://www.selleckchem.com/products/1-3-butanediol.html

$$$$

csChFnd80/04182514562D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    1.3999    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (3,270)
3276

>  <Formula> (3,270)
C9H9NS

>  <MolWeight> (3,270)
163.23946

>  <Cat> (3,270)
E4354

>  <Name> (3,270)
Phenylethyl isothiocyanate

>  <Synonyms> (3,270)
Phenylethyl isothiocyanate

>  <Target> (3,270)
HDAC

>  <Form> (3,270)
free base

>  <CAS> (3,270)
2257-09-2

>  <URL> (3,270)
https://www.selleckchem.com/products/phenylethyl-isothiocyanate.html

$$$$

csChFnd80/04182514562D

 19 18  0  0  0  0  0  0  0  0999 V2000
    7.2745    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9116    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.1242    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    3.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3365    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5489    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7613    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9738    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1862    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3985    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (3,271)
3277

>  <Formula> (3,271)
C15H30O4

>  <MolWeight> (3,271)
274.3963

>  <Cat> (3,271)
E4455

>  <Name> (3,271)
Monolaurin

>  <Synonyms> (3,271)
1-Monolaurin

>  <Target> (3,271)
Bacterial

>  <Form> (3,271)
Free base

>  <CAS> (3,271)
142-18-7

>  <URL> (3,271)
https://www.selleckchem.com/products/monolaurin.html

$$$$

csChFnd80/04182514562D

  8  7  0  0  1  0  0  0  0  0999 V2000
    2.4248    3.5001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4248    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    5.6001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
M  END
>  <Mol_ID> (3,272)
3278

>  <Formula> (3,272)
C4H9NO2Se

>  <MolWeight> (3,272)
182.07976

>  <Cat> (3,272)
E4494

>  <Name> (3,272)
Se-Methylselenocysteine

>  <Synonyms> (3,272)
Se-Methylselenocysteine

>  <Target> (3,272)
Caspase;BCL;IAP

>  <Form> (3,272)
free base

>  <CAS> (3,272)
26046-90-2

>  <URL> (3,272)
https://www.selleckchem.com/products/se-methylselenocysteine.html

$$$$

csChFnd80/04182514562D

 11 12  0  0  0  0  0  0  0  0999 V2000
    3.3669    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7918    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3669    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.9326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3669    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  9  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (3,273)
3279

>  <Formula> (3,273)
C5H4N4O2

>  <MolWeight> (3,273)
152.11086

>  <Cat> (3,273)
E4518

>  <Name> (3,273)
Oxypurinol

>  <Synonyms> (3,273)
Oxypurinol

>  <Target> (3,273)
Endogenous Metabolite; ROS; Xanthine Oxidase

>  <Form> (3,273)
Free base

>  <CAS> (3,273)
2465-59-0

>  <URL> (3,273)
https://www.selleckchem.com/products/oxypurinol.html

$$$$

csChFnd80/04182514562D

 12 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.8499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.8499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5999    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (3,274)
3280

>  <Formula> (3,274)
C6H12O6

>  <MolWeight> (3,274)
180.15588

>  <Cat> (3,274)
E4542

>  <Name> (3,274)
D-chiro-Inositol

>  <Synonyms> (3,274)
D-chiro-Inositol

>  <Target> (3,274)
Endogenous Metabolite

>  <Form> (3,274)
free base

>  <CAS> (3,274)
643-12-9

>  <URL> (3,274)
https://www.selleckchem.com/products/d-chiro-inositol.html

$$$$

csChFnd80/04182514562D

 48 50  0  0  1  0  0  0  0  0999 V2000
    2.9542    3.0219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6411    4.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3411    5.7574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7411    5.7574    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   11.1411    5.7574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7411    4.3574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7411    7.1574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8411    6.9698    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   12.5411    8.1822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0535    6.2698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6287    7.6698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9411    8.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6411    9.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8535    8.6946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.3412   10.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4287   10.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0661    9.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8535    7.2946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2785    8.6946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0661   10.7946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4909    9.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7033    8.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9158    9.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1283    8.6946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9158   10.7946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3406    9.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5531    8.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7656    9.3946    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8507    2.0808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9140    1.0404    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.9773    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8736    1.9771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9545    0.1036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.7025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9542    6.0677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9542    7.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6226    5.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6226    7.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9945    8.4045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7997    6.7678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    9.2699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7035    9.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719   10.2066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0867    5.2448    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4182    5.6775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0867    3.8448    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2411    4.5448    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4182    3.4123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 46  1  1  1  0  0  0
  2  3  1  0  0  0  0
 47  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  6  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 48 29  1  1  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 34 41  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 44 35  1  6  0  0  0
 36 38  1  0  0  0  0
 36 39  2  0  0  0  0
 37 40  2  0  0  0  0
 38 40  1  0  0  0  0
 38 41  2  0  0  0  0
 39 42  1  0  0  0  0
 41 43  1  0  0  0  0
 42 43  2  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 45 47  1  0  0  0  0
 46 48  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
>  <Mol_ID> (3,275)
3281

>  <Formula> (3,275)
C21H36N7O16P3S

>  <MolWeight> (3,275)
767.534123

>  <Cat> (3,275)
S7830

>  <Name> (3,275)
Coenzyme A

>  <Synonyms> (3,275)
Coenzyme A

>  <Target> (3,275)
Endogenous Metabolite

>  <Form> (3,275)
Free base

>  <CAS> (3,275)
85-61-0

>  <URL> (3,275)
https://www.selleckchem.com/products/coenzyme-a.html

$$$$

csChFnd80/04182514562D

 28 31  0  0  1  0  0  0  0  0999 V2000
    4.8498    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0597    2.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8826    3.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3133    5.0971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2750    3.6720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5536    2.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    4.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4903    3.2710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7904    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8827    3.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7056    4.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4522    1.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0979    4.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8445    1.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6674    2.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  2  0  0  0  0
 15 17  1  0  0  0  0
 18  2  1  1  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (3,276)
3282

>  <Formula> (3,276)
C24H26N2O2

>  <MolWeight> (3,276)
374.47544

>  <Cat> (3,276)
E0359

>  <Name> (3,276)
Evocalcet

>  <Synonyms> (3,276)
KHK7580

>  <Target> (3,276)
CaSR

>  <Form> (3,276)
free base

>  <CAS> (3,276)
870964-67-3

>  <URL> (3,276)
https://www.selleckchem.com/products/evocalcet.html

$$$$

csChFnd80/04182514562D

 38 44  0  0  0  0  0  0  0  0999 V2000
    9.4982    3.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5690    2.4250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1690    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.8715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0279    9.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1743   10.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1605    8.2921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4532   11.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1690    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5996    6.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5614    4.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6400    7.0656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8525    6.3656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4690    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0690    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1690    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3690    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1322    4.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4690    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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2446480-97-1

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1215011-08-7

>  <URL> (3,279)
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M  END
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3286

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C28H37FN8O2

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MAP4K

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free base

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2766481-17-6

>  <URL> (3,280)
https://www.selleckchem.com/products/bgb-15025.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (3,281)
3287

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C16H24N4O2

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304.38736

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E1310

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free base

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102146-07-6

>  <URL> (3,281)
https://www.selleckchem.com/products/dpcpx.html

$$$$

csChFnd80/04182514562D

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3288

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C21H27N5

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349.47258

>  <Cat> (3,282)
E1318

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AMD-070

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CXCR

>  <Form> (3,282)
free base

>  <CAS> (3,282)
558447-26-0

>  <URL> (3,282)
https://www.selleckchem.com/products/mavorixafor.html

$$$$

csChFnd80/04182514562D

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>  <Name> (3,286)
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>  <Target> (3,286)
others

>  <Form> (3,286)
free base

>  <CAS> (3,286)
2377113-41-0

>  <URL> (3,286)
https://www.selleckchem.com/products/eg-011.html

$$$$

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>  <Mol_ID> (3,287)
3293

>  <Formula> (3,287)
C26H26FN5O4

>  <MolWeight> (3,287)
491.5141432

>  <Cat> (3,287)
E1342

>  <Name> (3,287)
Sebetralstat

>  <Synonyms> (3,287)
KVD900

>  <Target> (3,287)
Serine protease

>  <Form> (3,287)
free base

>  <CAS> (3,287)
1933514-13-6

>  <URL> (3,287)
https://www.selleckchem.com/products/sebetralstat-kvd900.html

$$$$

csChFnd80/04182514562D

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3294

>  <Formula> (3,288)
C39H48FN9O4

>  <MolWeight> (3,288)
725.8547232

>  <Cat> (3,288)
E1348

>  <Name> (3,288)
E-7386

>  <Target> (3,288)
Epigenetic Reader Domain

>  <Form> (3,288)
free base

>  <CAS> (3,288)
1799824-08-0

>  <URL> (3,288)
https://www.selleckchem.com/products/e-7386.html

$$$$

csChFnd80/04182514562D

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>  <Formula> (3,289)
C24H26N6O5

>  <MolWeight> (3,289)
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>  <Cat> (3,289)
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>  <Name> (3,289)
AZD1656

>  <Target> (3,289)
Carbohydrate Metabolism

>  <Form> (3,289)
free base

>  <CAS> (3,289)
919783-22-5

>  <URL> (3,289)
https://www.selleckchem.com/products/azd1656.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (3,293)
3299

>  <Formula> (3,293)
C29H31F2N3O

>  <MolWeight> (3,293)
475.5727464

>  <Cat> (3,293)
E1410

>  <Name> (3,293)
Fluspirilene

>  <Synonyms> (3,293)
R 6218, Redeptin

>  <Target> (3,293)
Calcium Channel

>  <Form> (3,293)
free base

>  <CAS> (3,293)
1841-19-6

>  <URL> (3,293)
https://www.selleckchem.com/products/fluspirilene.html

$$$$

csChFnd80/04182514562D

 27 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,294)
3300

>  <Formula> (3,294)
C16H12F2N8O

>  <MolWeight> (3,294)
370.3162864

>  <Cat> (3,294)
E1411

>  <Name> (3,294)
Tuvusertib

>  <Synonyms> (3,294)
M1774, ATR inhibitor 1

>  <Target> (3,294)
ATM/ATR

>  <Form> (3,294)
free base

>  <CAS> (3,294)
1613200-51-3

>  <URL> (3,294)
https://www.selleckchem.com/products/tuvusertib.html

$$$$

csChFnd80/04182514562D

 35 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,295)
3301

>  <Formula> (3,295)
C22H17F4N3O6

>  <MolWeight> (3,295)
495.3804928

>  <Cat> (3,295)
E1427

>  <Name> (3,295)
MRT-2359

>  <Target> (3,295)
E3 Ligase

>  <Form> (3,295)
free base

>  <CAS> (3,295)
2803881-11-8

>  <URL> (3,295)
https://www.selleckchem.com/products/mrt-2359.html

$$$$

csChFnd80/04182514562D

 38 42  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,296)
3302

>  <Formula> (3,296)
C28H24FN7O2

>  <MolWeight> (3,296)
509.5342632

>  <Cat> (3,296)
E1431

>  <Name> (3,296)
Lirafugratinib

>  <Synonyms> (3,296)
RLY-4008

>  <Target> (3,296)
FGFR inhibitor

>  <Form> (3,296)
free base

>  <CAS> (3,296)
2549174-42-5

>  <URL> (3,296)
https://www.selleckchem.com/products/lirafugratinib.html

$$$$

csChFnd80/04182514562D

 37 41  0  0  1  0  0  0  0  0999 V2000
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>  <Mol_ID> (3,297)
3303

>  <Formula> (3,297)
C25H19ClF2N4O3S

>  <MolWeight> (3,297)
528.9581664

>  <Cat> (3,297)
E1433

>  <Name> (3,297)
LY3537982 (KRAS G12C inhibitor 19)

>  <Target> (3,297)
Ras

>  <Form> (3,297)
free base

>  <CAS> (3,297)
2649788-46-3

>  <URL> (3,297)
https://www.selleckchem.com/products/ly3537982.html

$$$$

csChFnd80/04182514562D

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>  <Mol_ID> (3,298)
3304

>  <Formula> (3,298)
C27H30N2O2

>  <MolWeight> (3,298)
414.5393

>  <Cat> (3,298)
E1445

>  <Name> (3,298)
Palovarotene

>  <Synonyms> (3,298)
R 667, Ro 3300074

>  <Target> (3,298)
Retinoid Receptor

>  <Form> (3,298)
free base

>  <CAS> (3,298)
410528-02-8

>  <URL> (3,298)
https://www.selleckchem.com/products/palovarotene.html

$$$$

csChFnd80/04182514562D

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>  <Mol_ID> (3,299)
3305

>  <Formula> (3,299)
C27H24N2O4

>  <MolWeight> (3,299)
440.49046

>  <Cat> (3,299)
E1477

>  <Name> (3,299)
EP4-IN-1

>  <Target> (3,299)
Prostaglandin Receptor

>  <Form> (3,299)
free base

>  <CAS> (3,299)
2455480-28-9

>  <URL> (3,299)
https://www.selleckchem.com/products/kf-0210.html

$$$$

csChFnd80/04182514562D

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>  <Mol_ID> (3,300)
3306

>  <Formula> (3,300)
C19H19F3N4O2S

>  <MolWeight> (3,300)
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>  <Cat> (3,300)
E1483

>  <Name> (3,300)
IK-930

>  <Target> (3,300)
TEAD

>  <Form> (3,300)
free base

>  <CAS> (3,300)
2563892-44-2

>  <URL> (3,300)
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$$$$

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M  END
>  <Mol_ID> (3,301)
3307

>  <Formula> (3,301)
C21H16F3N7O

>  <MolWeight> (3,301)
439.3932496

>  <Cat> (3,301)
E1486

>  <Name> (3,301)
Zamaporvint (RXC004)

>  <Target> (3,301)
Wnt/beta-catenin

>  <Form> (3,301)
free base

>  <CAS> (3,301)
1900754-56-4

>  <URL> (3,301)
https://www.selleckchem.com/products/rxc004.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (3,302)
3308

>  <Formula> (3,302)
C32H32F2N8O2

>  <MolWeight> (3,302)
598.6456864

>  <Cat> (3,302)
E1578

>  <Name> (3,302)
garsorasib (D-1553 )

>  <Target> (3,302)
Ras

>  <Form> (3,302)
free base

>  <CAS> (3,302)
2559761-14-5

>  <URL> (3,302)
https://www.selleckchem.com/products/d-1553.html

$$$$

csChFnd80/04182514562D

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,303)
3309

>  <Formula> (3,303)
C26H22N2O4

>  <MolWeight> (3,303)
426.46388

>  <Cat> (3,303)
E1596

>  <Name> (3,303)
AOH1996

>  <Target> (3,303)
DNA/RNA Synthesis

>  <Form> (3,303)
free base

>  <CAS> (3,303)
2089314-64-5

>  <URL> (3,303)
https://www.selleckchem.com/products/aoh1996.html

$$$$

csChFnd80/04182514562D

 41 47  0  0  1  0  0  0  0  0999 V2000
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 15  1  1  1  0  0  0
  2 22  1  0  0  0  0
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 38  4  1  6  0  0  0
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 17 18  1  0  0  0  0
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 20 22  1  0  0  0  0
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 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
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 29 30  1  0  0  0  0
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 33 35  2  0  0  0  0
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 36 37  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 39 41  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
>  <Mol_ID> (3,304)
3310

>  <Formula> (3,304)
C31H31ClN4O5

>  <MolWeight> (3,304)
575.05464

>  <Cat> (3,304)
E1602

>  <Name> (3,304)
Lotiglipron

>  <Synonyms> (3,304)
PF-07081532

>  <Target> (3,304)
Glucagon Receptor

>  <Form> (3,304)
free base

>  <CAS> (3,304)
2401892-75-7

>  <URL> (3,304)
https://www.selleckchem.com/products/lotiglipron.html

$$$$

csChFnd80/04182514562D

 20 18  0  0  0  0  0  0  0  0999 V2000
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    2.4248    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (3,305)
3311

>  <Formula> (3,305)
C14H30NaO4S

>  <MolWeight> (3,305)
317.44037

>  <Cat> (3,305)
E2866

>  <Name> (3,305)
Sodium?tetradecyl sulfate

>  <Target> (3,305)
Others

>  <Form> (3,305)
sodium tetradecyl sulfate

>  <CAS> (3,305)
1191-50-0

>  <URL> (3,305)
https://www.selleckchem.com/products/sodium-tetradecyl-sulfate.html

$$$$

csChFnd80/04182514562D

 54 57  0  0  0  0  0  0  0  0999 V2000
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   13.0407   11.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2532   12.6307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 27 28  2  0  0  0  0
 29 30  1  0  0  0  0
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 29 32  1  0  0  0  0
 29 33  1  6  0  0  0
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 30 35  2  0  0  0  0
 31  1  1  6  0  0  0
 31 36  1  0  0  0  0
 31 37  1  0  0  0  0
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 32 47  1  6  0  0  0
 33 40  1  0  0  0  0
 34 38  1  0  0  0  0
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 36 42  1  0  0  0  0
 36 44  1  0  0  0  0
 36 48  1  1  0  0  0
 37 45  1  0  0  0  0
 39  2  1  1  0  0  0
 39 45  1  0  0  0  0
 40 44  1  0  0  0  0
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 43 46  2  0  0  0  0
 49 50  1  0  0  0  0
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 50 53  1  0  0  0  0
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M  END
>  <Mol_ID> (3,306)
3312

>  <Formula> (3,306)
C36H55NO15

>  <MolWeight> (3,306)
741.8196

>  <Cat> (3,306)
E2868

>  <Name> (3,306)
Naloxegol Oxalate

>  <Target> (3,306)
Opioid Receptor

>  <Form> (3,306)
oxalate 

>  <CAS> (3,306)
1354744-91-4

>  <URL> (3,306)
https://www.selleckchem.com/products/naloxegol-oxalate.html

$$$$

csChFnd80/04182514562D

  5  5  0  0  0  0  0  0  0  0999 V2000
    3.3799    0.9899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9799    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    1.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
>  <Mol_ID> (3,307)
3313

>  <Formula> (3,307)
C3H4O2

>  <MolWeight> (3,307)
72.06266

>  <Cat> (3,307)
E2869

>  <Name> (3,307)
Propiolactone

>  <Target> (3,307)
Others

>  <Form> (3,307)
free base

>  <CAS> (3,307)
57-57-8

>  <URL> (3,307)
https://www.selleckchem.com/products/propiolactone.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (3,308)
3314

>  <Formula> (3,308)
C21H19F3N4O6S

>  <MolWeight> (3,308)
512.4589696

>  <Cat> (3,308)
E2871

>  <Name> (3,308)
Trovafloxacin Mesylate

>  <Target> (3,308)
TRP Channel

>  <Form> (3,308)
methanesulfonic 

>  <CAS> (3,308)
147059-75-4

>  <URL> (3,308)
https://www.selleckchem.com/products/trovafloxacin-mesylate.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (3,309)
3315

>  <Formula> (3,309)
C27H36ClFO5

>  <MolWeight> (3,309)
495.0231432

>  <Cat> (3,309)
E2872

>  <Name> (3,309)
Clocortolone Pivalate

>  <Target> (3,309)
Others

>  <Form> (3,309)
free base

>  <CAS> (3,309)
34097-16-0

>  <URL> (3,309)
https://www.selleckchem.com/products/clocortolone-pivalate.html

$$$$

csChFnd80/04182514562D

 29 32  0  0  1  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,310)
3316

>  <Formula> (3,310)
C21H19ClFNO4S

>  <MolWeight> (3,310)
435.8962632

>  <Cat> (3,310)
E2873

>  <Name> (3,310)
Laropiprant

>  <Target> (3,310)
Prostaglandin Receptor

>  <Form> (3,310)
free base

>  <CAS> (3,310)
571170-77-9

>  <URL> (3,310)
https://www.selleckchem.com/products/laropiprant.html

$$$$

csChFnd80/04182514562D

 29 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,311)
3317

>  <Formula> (3,311)
C22H32BrNO5

>  <MolWeight> (3,311)
470.39718

>  <Cat> (3,311)
E2874

>  <Name> (3,311)
Sofpironium bromide

>  <Synonyms> (3,311)
BBI 4000

>  <Target> (3,311)
AChR

>  <Form> (3,311)
bromide 

>  <CAS> (3,311)
1628106-94-4

>  <URL> (3,311)
https://www.selleckchem.com/products/sofpironium-bromide.html

$$$$

csChFnd80/04182514562D

 22 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,312)
3318

>  <Formula> (3,312)
C17H26ClNO3

>  <MolWeight> (3,312)
327.84624

>  <Cat> (3,312)
E2875

>  <Name> (3,312)
Levobunolol(l-Bunolol) hydrochloride

>  <Target> (3,312)
Adrenergic Receptor

>  <Form> (3,312)
hydrochloride

>  <CAS> (3,312)
27912-14-7

>  <URL> (3,312)
https://www.selleckchem.com/products/levobunolol-l-bunolol-hydrochloride.html

$$$$

csChFnd80/04182514562D

 36 39  0  0  1  0  0  0  0  0999 V2000
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    2.4250   10.8792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124   12.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    4.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9296    3.7564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8498    8.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6374   10.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   10.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1246    6.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1246    8.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    5.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    8.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5494    6.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5494    8.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 16  1  0  0  0  0
  2 25  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  1  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 36  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
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 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  2  0  0  0  0
 34 36  2  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (3,313)
3319

>  <Formula> (3,313)
C28H30N2O6

>  <MolWeight> (3,313)
490.5476

>  <Cat> (3,313)
E2876

>  <Name> (3,313)
pemafibrate

>  <Synonyms> (3,313)
K-877

>  <Target> (3,313)
PPAR

>  <Form> (3,313)
free base

>  <CAS> (3,313)
848259-27-8

>  <URL> (3,313)
https://www.selleckchem.com/products/pemafibrate.html

$$$$

csChFnd80/04182514562D

 21 20  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5001    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    7.7001    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5001    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6374    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2436    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 15  1  0  0  0  0
  2  4  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 14 20  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (3,314)
3320

>  <Formula> (3,314)
C11H9I3N2NaO4

>  <MolWeight> (3,314)
636.90334

>  <Cat> (3,314)
E2878

>  <Name> (3,314)
iothalamate sodium

>  <Target> (3,314)
Others

>  <Form> (3,314)
sodium

>  <CAS> (3,314)
1225-20-3

>  <URL> (3,314)
https://www.selleckchem.com/products/iothalamate-sodium.html

$$$$

csChFnd80/04182514562D

 29 33  0  0  0  0  0  0  0  0999 V2000
    7.0054    4.4772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5355    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.5242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9430    7.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2414    4.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2716    5.0994    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5717    6.3117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6715    5.0994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5715    3.8871    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4588    6.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1718    6.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2716    7.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3716    6.3116    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.5717    8.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7606    6.8188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1912    5.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5518    2.8257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4123    5.2708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8803    0.0000    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  2 16  2  0  0  0  0
  3 18  1  0  0  0  0
  4 21  1  0  0  0  0
  4 24  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  1  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8  1  1  1  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 27  1  1  0  0  0
 10 17  1  0  0  0  0
 11 15  1  0  0  0  0
 11 18  2  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 19  1  0  0  0  0
 13 21  1  0  0  0  0
 13 28  1  6  0  0  0
 14 22  1  0  0  0  0
 16 22  1  0  0  0  0
 17 21  1  0  0  0  0
 18 23  1  0  0  0  0
 20 23  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (3,315)
3321

>  <Formula> (3,315)
C21H26BrNO4

>  <MolWeight> (3,315)
436.33944

>  <Cat> (3,315)
E2880

>  <Name> (3,315)
methylnaltrexone bromide

>  <Target> (3,315)
Opioid Receptor

>  <Form> (3,315)
bromide 

>  <CAS> (3,315)
73232-52-7

>  <URL> (3,315)
https://www.selleckchem.com/products/methylnaltrexone-bromide.html

$$$$

csChFnd80/04182514562D

 38 40  0  0  0  0  0  0  0  0999 V2000
    7.5799    5.0373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8799    3.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5799    2.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9800    3.6372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1924    2.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9900    7.4272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5924    8.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3800    9.2373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8049    9.2373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0174    7.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2297    6.4373    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1000    6.2498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0123    5.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9800    5.0373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3800    5.0373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9800    6.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3800    6.4373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5924    4.3373    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.5924    7.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8049    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8049    6.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4799    3.8248    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.4900    2.8349    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4900    4.8148    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4422    7.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7213    6.5679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5886    8.5297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6580    7.6082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9580    8.8207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0176    3.6850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3290    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2 28  1  0  0  0  0
  4  5  1  0  0  0  0
  6 22  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 19 33  1  0  0  0  0
 20  1  1  6  0  0  0
 20  4  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 37  1  1  0  0  0
 22 23  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 36  2  0  0  0  0
M  END
>  <Mol_ID> (3,316)
3322

>  <Formula> (3,316)
C17H17N7NaO8S4

>  <MolWeight> (3,316)
598.60875

>  <Cat> (3,316)
E2881

>  <Name> (3,316)
Cefotetan disodium salt

>  <Target> (3,316)
Others

>  <Form> (3,316)
Disodium 

>  <CAS> (3,316)
74356-00-6

>  <URL> (3,316)
https://www.selleckchem.com/products/cefotetan-disodium-salt.html

$$$$

csChFnd80/04182514562D

 35 39  0  0  1  0  0  0  0  0999 V2000
   11.4140    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4140    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2017    7.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2017    8.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4140    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6265    8.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6265    7.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6265    4.2002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2017    4.2002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4140   10.5002    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4140    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4140    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2017    2.8002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9892    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9892    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2017    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7767    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5644    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5644    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7767    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3519    2.8002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1394    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9271    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9271    4.2002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1394    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3519    4.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.8900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    6.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    4.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6265    2.8002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8390    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8390    0.7002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0514    2.8002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2638    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  1  0  0  0
 13 14  1  0  0  0  0
 13  9  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 15  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 14  2  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 27 30  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (3,317)
3323

>  <Formula> (3,317)
C25H29FN4O5

>  <MolWeight> (3,317)
484.5199632

>  <Cat> (3,317)
E2886

>  <Name> (3,317)
LY3000328

>  <Synonyms> (3,317)
Z-FL-COCHO, Compound 5

>  <Target> (3,317)
Cysteine Protease

>  <Form> (3,317)
free base

>  <CAS> (3,317)
1373215-15-6

>  <URL> (3,317)
https://www.selleckchem.com/products/ly3000328.html

$$$$

csChFnd80/04182514562D

 36 41  0  0  1  0  0  0  0  0999 V2000
    8.6768    8.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0593    9.1384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0575    4.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9942    3.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5617    2.0932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1922    1.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5516    6.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3145    6.5459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3637    3.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3466    0.8653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4984    1.0528    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6837    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  0  0  0  0
 16  8  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 18 30  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22  7  1  0  0  0  0
 23 26  1  0  0  0  0
 23 19  1  0  0  0  0
 24 25  1  0  0  0  0
 24 20  1  0  0  0  0
 24 33  1  6  0  0  0
 24 35  1  0  0  0  0
 25 26  1  0  0  0  0
 25 31  2  0  0  0  0
 27 28  1  0  0  0  0
 27 11  1  0  0  0  0
 28 29  1  0  0  0  0
 29  9  1  0  0  0  0
 29  4  1  1  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (3,318)
3324

>  <Formula> (3,318)
C26H24FN3O6

>  <MolWeight> (3,318)
493.4836632

>  <Cat> (3,318)
E2891

>  <Name> (3,318)
Dxd

>  <Synonyms> (3,318)
Exatecan derivative for ADC

>  <Target> (3,318)
Topoisomerase

>  <Form> (3,318)
free base

>  <CAS> (3,318)
1599440-33-1

>  <URL> (3,318)
https://www.selleckchem.com/products/dxd.html

$$$$

csChFnd80/04182514562D

 16 15  0  0  0  0  0  0  0  0999 V2000
    5.6000    5.0374    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3000    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4000    2.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    2.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    7.4623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    5.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    6.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    5.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1 10  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8 13  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (3,319)
3325

>  <Formula> (3,319)
C11H18ClNO3

>  <MolWeight> (3,319)
247.71852

>  <Cat> (3,319)
E2901

>  <Name> (3,319)
(-)-Isoproterenol hydrochloride

>  <Target> (3,319)
Adrenergic Receptor

>  <Form> (3,319)
hydrochloride

>  <CAS> (3,319)
5984-95-2

>  <URL> (3,319)
https://www.selleckchem.com/products/---isoproterenol-hydrochloride.html

$$$$

csChFnd80/04182514562D

  7  5  0  0  0  0  0  0  0  0999 V2000
    2.4248    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.9001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8186    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
M  END
>  <Mol_ID> (3,320)
3326

>  <Formula> (3,320)
C3H4NaO3

>  <MolWeight> (3,320)
111.05183

>  <Cat> (3,320)
E2902

>  <Name> (3,320)
Sodium Pyruvate

>  <Synonyms> (3,320)
Sodium 2-oxopropanoate

>  <Target> (3,320)
Others

>  <Form> (3,320)
sodium 

>  <CAS> (3,320)
113-24-6

>  <URL> (3,320)
https://www.selleckchem.com/products/sodium-pyruvate.html

$$$$

csChFnd80/04182514562D

 12 12  0  0  0  0  0  0  0  0999 V2000
    5.6001    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3002    1.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.4248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5001    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5001    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  5 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (3,321)
3327

>  <Formula> (3,321)
C7H7NO4

>  <MolWeight> (3,321)
169.13478

>  <Cat> (3,321)
E2939

>  <Name> (3,321)
Didox

>  <Synonyms> (3,321)
3,4-dihydroxy-benzohydroxamic acid

>  <Target> (3,321)
DNA/RNA Synthesis

>  <Form> (3,321)
free base

>  <CAS> (3,321)
69839-83-4

>  <URL> (3,321)
https://www.selleckchem.com/products/didox.html

$$$$

csChFnd80/04182514562D

 13 12  0  0  0  0  0  0  0  0999 V2000
    5.6001    3.8248    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3002    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3002    2.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7002    5.0373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    3.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5001    2.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5001    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    2.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  5 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (3,322)
3328

>  <Formula> (3,322)
C8H12ClNO3

>  <MolWeight> (3,322)
205.63878

>  <Cat> (3,322)
E2944

>  <Name> (3,322)
Norepinephrine hydrochloride

>  <Synonyms> (3,322)
Levarterenol; L-Noradrenaline

>  <Target> (3,322)
Adrenergic Receptor

>  <Form> (3,322)
hydrochloride

>  <CAS> (3,322)
329-56-6

>  <URL> (3,322)
https://www.selleckchem.com/products/norepinephrine-hydrochloride.html

$$$$

csChFnd80/04182514562D

 22 23  0  0  0  0  0  0  0  0999 V2000
    8.4872    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7624    5.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3623    2.9876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5495    2.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1001    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1246    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1246    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  2  0  0  0  0
  4 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 16  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (3,323)
3329

>  <Formula> (3,323)
C16H13ClO4S

>  <MolWeight> (3,323)
336.79002

>  <Cat> (3,323)
E2947

>  <Name> (3,323)
Recilisib

>  <Synonyms> (3,323)
ON 01210, EX-RAD

>  <Target> (3,323)
AKT

>  <Form> (3,323)
chloride 

>  <CAS> (3,323)
334969-03-8

>  <URL> (3,323)
https://www.selleckchem.com/products/recilisib.html

$$$$

csChFnd80/04182514562D

 20 21  0  0  0  0  0  0  0  0999 V2000
    9.6996    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.8000    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4560    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 13  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (3,324)
3330

>  <Formula> (3,324)
C15H16ClN3S

>  <MolWeight> (3,324)
305.82564

>  <Cat> (3,324)
E2958

>  <Name> (3,324)
Toluidine Blue O

>  <Synonyms> (3,324)
Toluidine Blue

>  <Target> (3,324)
Others

>  <Form> (3,324)
chloride

>  <CAS> (3,324)
92-31-9

>  <URL> (3,324)
https://www.selleckchem.com/products/toluidine-blue-o.html

$$$$

csChFnd80/04182514562D

 22 21  0  0  0  0  0  0  0  0999 V2000
    5.6001    7.3248    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3002    8.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3002    6.1125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7002    8.5373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.3248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    7.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5001    6.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5001    8.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    6.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    8.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    7.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2439    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4563    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0315    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2439    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6687    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4563    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8189    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0315    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8812    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6687    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  5 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  6  0  0  0
 14 17  1  0  0  0  0
 14 18  1  6  0  0  0
 15 19  1  0  0  0  0
 15 20  2  0  0  0  0
 17 21  1  0  0  0  0
 17 22  2  0  0  0  0
M  END
>  <Mol_ID> (3,325)
3331

>  <Formula> (3,325)
C12H17NO9

>  <MolWeight> (3,325)
319.26468

>  <Cat> (3,325)
E2964

>  <Name> (3,325)
Norepinephrine tartrate

>  <Target> (3,325)
Adrenergic Receptor

>  <Form> (3,325)
bitartrate

>  <CAS> (3,325)
3414-63-9

>  <URL> (3,325)
https://www.selleckchem.com/products/norepinephrine-tartrate.html

$$$$

csChFnd80/04182514562D

  7  4  0  0  0  0  0  0  0  0999 V2000
    1.4000    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 Zn  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
M  END
>  <Mol_ID> (3,326)
3332

>  <Formula> (3,326)
H4O5SZn

>  <MolWeight> (3,326)
181.48376

>  <Cat> (3,326)
E2968

>  <Name> (3,326)
Zinc sulfate heptahydrate

>  <Target> (3,326)
Others

>  <Form> (3,326)
zinc sulfate

>  <CAS> (3,326)
7446-20-0

>  <URL> (3,326)
https://www.selleckchem.com/products/zinc-sulfate-heptahydrate.html

$$$$

csChFnd80/04182514562D

 35 38  0  0  0  0  0  0  0  0999 V2000
    9.6996    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    7.0001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    6.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3345    4.0857    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    2.1001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5494    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8283    3.6307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6956    5.5924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7650    4.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0650    5.8834    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.1575    4.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9804    5.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7269    3.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3728    5.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1192    3.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9421    4.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  1 14  1  0  0  0  0
  3  4  3  0  0  0  0
  3 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  6 25  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 19  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  2  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (3,327)
3333

>  <Formula> (3,327)
C25H18ClN5O2S2

>  <MolWeight> (3,327)
520.02572

>  <Cat> (3,327)
E2985

>  <Name> (3,327)
Capadenoson

>  <Synonyms> (3,327)
BAY 68-4986

>  <Target> (3,327)
Adenosine Receptor

>  <Form> (3,327)
free base

>  <CAS> (3,327)
544417-40-5

>  <URL> (3,327)
https://www.selleckchem.com/products/capadenoson.html

$$$$

csChFnd80/04182514562D

 16 15  0  0  0  0  0  0  0  0999 V2000
    5.6000    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    5.0374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7000    5.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    6.2499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    6.2499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    6.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    5.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  6  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8 13  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (3,328)
3334

>  <Formula> (3,328)
C10H14ClNO4

>  <MolWeight> (3,328)
247.67546

>  <Cat> (3,328)
E4010

>  <Name> (3,328)
L-3,4-Dihydroxyphenylalanine methyl ester hydrochloride

>  <Synonyms> (3,328)
Melevodopa hydrochloride

>  <Target> (3,328)
Others

>  <Form> (3,328)
hydrochloride

>  <CAS> (3,328)
1421-65-4

>  <URL> (3,328)
https://www.selleckchem.com/products/l-3,4-dihydroxyphenylalanine-methyl-ester-hydrochloride.html

$$$$

csChFnd80/04182514562D

  4  2  0  0  0  0  0  0  0  0999 V2000
    1.4000    1.4000    0.0000 Ca  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
M  END
>  <Mol_ID> (3,329)
3335

>  <Formula> (3,329)
CaCl2H2O

>  <MolWeight> (3,329)
128.99928

>  <Cat> (3,329)
E4017

>  <Name> (3,329)
Calcium chloride dihydrate

>  <Target> (3,329)
Other

>  <Form> (3,329)
calcium chloride dihydrate

>  <CAS> (3,329)
10035-04-8

>  <URL> (3,329)
https://www.selleckchem.com/products/calcium-chloride-dihydrate.html

$$$$

csChFnd80/04182514562D

 22 21  0  0  1  0  0  0  0  0999 V2000
    4.8497    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4248    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
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  3  7  1  0  0  0  0
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  7 10  1  0  0  0  0
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 10 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
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 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  1  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
M  END
>  <Mol_ID> (3,330)
3336

>  <Formula> (3,330)
C10H16N4O7S

>  <MolWeight> (3,330)
336.32164

>  <Cat> (3,330)
E4443

>  <Name> (3,330)
S-Nitrosoglutathione

>  <Synonyms> (3,330)
GSNO , RVC-588 , S-Nitroso-L-glutathione , Nitrosoglutathione

>  <Target> (3,330)
Others

>  <Form> (3,330)
free base

>  <CAS> (3,330)
57564-91-7

>  <URL> (3,330)
https://www.selleckchem.com/products/s-nitrosoglutathione.html

$$$$

csChFnd80/04182514562D

 78 85  0  0  1  0  0  0  0  0999 V2000
   14.7000   11.2924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4000   10.0800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4000   14.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2282   13.6759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4405   12.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6530   13.6759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4405   11.5759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8655   12.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0779   13.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2904   12.9759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3000   11.2924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7000    8.8676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000   13.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    5.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000   10.0800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3000    8.8676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.8000   10.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.0158   12.9759    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.5000    8.8676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3000   13.7174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8000    7.6551    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,331)
3337

>  <Formula> (3,331)
C58H66N10O9

>  <MolWeight> (3,331)
1047.20624

>  <Cat> (3,331)
P1127

>  <Name> (3,331)
Pasireotide

>  <Synonyms> (3,331)
SOM230

>  <Target> (3,331)
SSTR

>  <Form> (3,331)
free base

>  <CAS> (3,331)
396091-73-9

>  <URL> (3,331)
https://www.selleckchem.com/products/pasireotide.html

$$$$

csChFnd80/04182514562D

 33 36  0  0  1  0  0  0  0  0999 V2000
    3.0455    5.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,332)
3338

>  <Formula> (3,332)
C25H44O3

>  <MolWeight> (3,332)
392.61506

>  <Cat> (3,332)
S0033

>  <Name> (3,332)
BAR502

>  <Synonyms> (3,332)
Compound 30

>  <Target> (3,332)
FXR

>  <Form> (3,332)
free base

>  <CAS> (3,332)
1612191-86-2

>  <URL> (3,332)
https://www.selleckchem.com/products/bar502.html

$$$$

csChFnd80/04182514562D

 23 23  0  0  0  0  0  0  0  0999 V2000
    5.6000    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1000    7.4623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  8 14  1  0  0  0  0
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 10 22  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (3,333)
3339

>  <Formula> (3,333)
C18H24ClNO3

>  <MolWeight> (3,333)
337.84106

>  <Cat> (3,333)
S1423

>  <Name> (3,333)
Dobutamine HCl

>  <Synonyms> (3,333)
Dobutrex

>  <Target> (3,333)
Adrenergic Receptor

>  <Form> (3,333)
hydrochloride 

>  <CAS> (3,333)
49745-95-1

>  <URL> (3,333)
https://www.selleckchem.com/products/Dobutamine-hydrochloride.html

$$$$

csChFnd80/04182514562D

 30 31  0  0  0  0  0  0  0  0999 V2000
    3.8105    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8105    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8000    6.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    9.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617   10.2174    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.1776    7.9397    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0229    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2000    6.7327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9848    4.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5542    2.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7313    1.7632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4871    8.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7660    7.6862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8986    8.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7523    9.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5888    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
 13  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11 25  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  1  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 17 24  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (3,334)
3340

>  <Formula> (3,334)
C20H23ClF2N4O2S

>  <MolWeight> (3,334)
456.9370264

>  <Cat> (3,334)
S7354

>  <Name> (3,334)
Filanesib hydrochloride

>  <Synonyms> (3,334)
ARRY-520 hydrochloride

>  <Target> (3,334)
Kinesin

>  <Form> (3,334)
hydrochloride 

>  <CAS> (3,334)
1385020-40-5

>  <URL> (3,334)
https://www.selleckchem.com/products/filanesib.html

$$$$

csChFnd80/04182514562D

 54 59  0  0  1  0  0  0  0  0999 V2000
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   12.1244    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 52 54  1  0  0  0  0
 53 54  2  0  0  0  0
M  END
>  <Mol_ID> (3,335)
3341

>  <Formula> (3,335)
C38H47Br2N9O5

>  <MolWeight> (3,335)
869.64508

>  <Cat> (3,335)
S8212

>  <Name> (3,335)
Olcegepant

>  <Synonyms> (3,335)
BIBN4096; BIBN4096BS

>  <Target> (3,335)
CGRP Receptor

>  <Form> (3,335)
free base

>  <CAS> (3,335)
204697-65-4

>  <URL> (3,335)
https://www.selleckchem.com/products/olcegepant.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (3,336)
3342

>  <Formula> (3,336)
C12H20N6O7

>  <MolWeight> (3,336)
360.3232

>  <Cat> (3,336)
S8473

>  <Name> (3,336)
CA-170 (AUPM-170)

>  <Synonyms> (3,336)
AUPM-170, PD-1-IN-1

>  <Target> (3,336)
PD-1/PD-L1

>  <Form> (3,336)
amine 

>  <CAS> (3,336)
1673534-76-3

>  <URL> (3,336)
https://www.selleckchem.com/products/ca-170.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (3,337)
3343

>  <Formula> (3,337)
C20H24ClFN4O9P2

>  <MolWeight> (3,337)
580.8248852

>  <Cat> (3,337)
S8908

>  <Name> (3,337)
AB680

>  <Target> (3,337)
CD markers

>  <Form> (3,337)
chloride ; hydrogen phosphite

>  <CAS> (3,337)
2105904-82-1

>  <URL> (3,337)
https://www.selleckchem.com/products/ab680.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (3,338)
3344

>  <Formula> (3,338)
C39H32ClF10N7O5S2

>  <MolWeight> (3,338)
968.282312

>  <Cat> (3,338)
S9633

>  <Name> (3,338)
GS-6207

>  <Synonyms> (3,338)
Lenacapavir

>  <Target> (3,338)
HIV Protease

>  <Form> (3,338)
chloride 

>  <CAS> (3,338)
2189684-44-2

>  <URL> (3,338)
https://www.selleckchem.com/products/gs-6207.html

$$$$

csChFnd80/04182514562D

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1863952-15-1

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>  <CAS> (3,341)
2172652-48-9

>  <URL> (3,341)
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2079939-05-0

>  <URL> (3,342)
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M  END
>  <Mol_ID> (3,343)
3349

>  <Formula> (3,343)
C24H25N7O

>  <MolWeight> (3,343)
427.5016

>  <Cat> (3,343)
E2668

>  <Name> (3,343)
Cirtuvivint

>  <Synonyms> (3,343)
SM08502

>  <Target> (3,343)
CDK

>  <Form> (3,343)
free base

>  <CAS> (3,343)
2143917-62-6

>  <URL> (3,343)
https://www.selleckchem.com/products/cirtuvivint.html

$$$$

csChFnd80/04182514562D

 16 17  0  0  0  0  0  0  0  0999 V2000
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 15 16  2  0  0  0  0
M  END
>  <Mol_ID> (3,344)
3350

>  <Formula> (3,344)
C12H13NO2S

>  <MolWeight> (3,344)
235.30212

>  <Cat> (3,344)
S8395

>  <Name> (3,344)
INDY

>  <Target> (3,344)
DYRK

>  <Form> (3,344)
free base

>  <CAS> (3,344)
1169755-45-6

>  <URL> (3,344)
https://www.selleckchem.com/products/indy.html

$$$$
>  <Mol_ID> (3,345)
3351

>  <Cat> (3,345)
E2970

>  <Name> (3,345)
Gramicidin

>  <Target> (3,345)
Bacterial

>  <Form> (3,345)
free base

>  <CAS> (3,345)
1405-97-6

>  <URL> (3,345)
https://www.selleckchem.com/products/gramicidin.html

$$$$
>  <Mol_ID> (3,346)
3352

>  <Cat> (3,346)
E4013

>  <Name> (3,346)
Melanin

>  <Target> (3,346)
Others

>  <Form> (3,346)
free base

>  <CAS> (3,346)
8049-97-6

>  <URL> (3,346)
https://www.selleckchem.com/products/melanin.html

$$$$
AMINOCAPROIC ACID (aminocaproic acid).cdx
csChFnd80/04182514562D

  9  8  0  0  0  0  0  0  0  0999 V2000
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    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8540    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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M  END
>  <Mol_ID> (3,347)
3353

>  <Formula> (3,347)
C6H13NO2

>  <MolWeight> (3,347)
131.17292

>  <Cat> (3,347)
S1671

>  <Name> (3,347)
(6-)¦Å-?Aminocaproic acid

>  <Synonyms> (3,347)
N/A

>  <Target> (3,347)
Others

>  <Form> (3,347)
free base

>  <CAS> (3,347)
60-32-2

>  <URL> (3,347)
http://selleckchem.com/products/Aminocaproic-acid(Amicar).html

$$$$
Foscarnet Sodium.cdx
csChFnd80/04182514562D

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    0.8400    1.4140    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0  0  0  0
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  1  7  2  0  0  0  0
M  END
>  <Mol_ID> (3,348)
3354

>  <Formula> (3,348)
CNa3O5P

>  <MolWeight> (3,348)
191.950771

>  <Cat> (3,348)
S3076

>  <Name> (3,348)
Foscarnet Sodium

>  <Synonyms> (3,348)
Phosphonoformate

>  <Target> (3,348)
Reverse Transcriptase

>  <Form> (3,348)
Sodium

>  <CAS> (3,348)
63585-09-1

>  <URL> (3,348)
http://selleckchem.com/products/foscarnet-sodium.html

$$$$
Lomefloxacin hydrochloride.cdx
csChFnd80/04182514562D

 26 27  0  0  0  0  0  0  0  0999 V2000
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
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M  END
>  <Mol_ID> (3,349)
3355

>  <Formula> (3,349)
C17H20ClF2N3O3

>  <MolWeight> (3,349)
387.8088064

>  <Cat> (3,349)
S2539

>  <Name> (3,349)
Lomefloxacin HCl

>  <Synonyms> (3,349)
N/A

>  <Target> (3,349)
Antibiotics

>  <Form> (3,349)
Hydrochloride

>  <CAS> (3,349)
98079-52-8

>  <URL> (3,349)
http://selleckchem.com/products/Lomefloxacin-hydrochloride-Maxaquin.html

$$$$
Hydralazine hydrochloride.cdx
csChFnd80/04182514562D

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    3.6373    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0538    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,350)
3356

>  <Formula> (3,350)
C8H9ClN4

>  <MolWeight> (3,350)
196.63686

>  <Cat> (3,350)
S2562

>  <Name> (3,350)
Hydralazine HCl

>  <Synonyms> (3,350)
N/A

>  <Target> (3,350)
Potassium Channel

>  <Form> (3,350)
Hydrochloride

>  <CAS> (3,350)
304-20-1

>  <URL> (3,350)
http://selleckchem.com/products/Hydralazine-hydrochloride.html

$$$$
PK-1587.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (3,351)
3357

>  <Formula> (3,351)
C32H41N9O4

>  <MolWeight> (3,351)
615.72584

>  <Cat> (3,351)
S2628

>  <Name> (3,351)
Gedatolisib (PKI-587)

>  <Synonyms> (3,351)
PF-05212384

>  <Target> (3,351)
mTOR,PI3K

>  <Form> (3,351)
Free Base

>  <CAS> (3,351)
1197160-78-3

>  <URL> (3,351)
http://selleckchem.com/products/pki587.html

$$$$
3.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (3,352)
3358

>  <Formula> (3,352)
C26H24F4N6O

>  <MolWeight> (3,352)
512.5019728

>  <Cat> (3,352)
S2157

>  <Name> (3,352)
Taladegib (LY2940680)

>  <Synonyms> (3,352)
N/A

>  <Target> (3,352)
Hedgehog/Smoothened

>  <Form> (3,352)
free base

>  <CAS> (3,352)
1258861-20-9

>  <URL> (3,352)
http://selleckchem.com/products/ly2940680.html

$$$$
Neomycin sulfate.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (3,353)
3359

>  <Formula> (3,353)
C23H48N6O17S

>  <MolWeight> (3,353)
712.72222

>  <Cat> (3,353)
S2568

>  <Name> (3,353)
Neomycin sulfate

>  <Synonyms> (3,353)
Framycin sulfate

>  <Target> (3,353)
Antibiotics,Antibiotics for Mammalian Cell Culture,Antineoplastic and Immunosuppressive Antibiotics,Bacterial,Selection Antibiotics for Transfected Cell

>  <Form> (3,353)
Sulfate

>  <CAS> (3,353)
28002-70-2 ,1405-10-3

>  <URL> (3,353)
http://selleckchem.com/products/Neomycin-sulfate.html

$$$$
Amiloride hydrochloride dihydrate.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (3,354)
3360

>  <Formula> (3,354)
C6H13Cl2N7O3

>  <MolWeight> (3,354)
302.11852

>  <Cat> (3,354)
S2560

>  <Name> (3,354)
Amiloride HCl dihydrate

>  <Synonyms> (3,354)
MK-870 hydrochloride dihydrate

>  <Target> (3,354)
Sodium Channel

>  <Form> (3,354)
hydrochloride & dihydrate

>  <CAS> (3,354)
17440-83-4

>  <URL> (3,354)
http://selleckchem.com/products/amilorida.html

$$$$
SCH 900776.cdx
csChFnd80/04182514562D

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    8.3573    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5655    6.9927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5655    4.1976    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.8538    8.3645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4614    8.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8920    7.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5274    6.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4870    7.8786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745    7.1786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5656    5.8092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9579    5.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  7  3  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
  5 13  1  0  0  0  0
  4 14  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17  1  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 18  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (3,355)
3361

>  <Formula> (3,355)
C15H18BrN7

>  <MolWeight> (3,355)
376.25432

>  <Cat> (3,355)
S2735

>  <Name> (3,355)
MK-8776 (SCH 900776)

>  <Synonyms> (3,355)
N/A

>  <Target> (3,355)
CDK,Chk

>  <Form> (3,355)
Free Base

>  <CAS> (3,355)
891494-63-6

>  <URL> (3,355)
http://selleckchem.com/products/sch-900776.html

$$$$
Adenine sulfate.cdx
csChFnd80/04182514562D

 25 26  0  0  0  0  0  0  0  0999 V2000
    6.7058    1.3951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7058    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7058    2.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3107    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1009    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2347    6.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2347    7.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0262    8.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8176    7.6005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8176    6.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0262    5.5071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5620    5.7737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3823    6.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5620    8.0318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0262    9.6938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2347    0.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2347    2.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0262    2.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8176    2.0182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8176    0.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0262   -0.0751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5620    0.1914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3823    1.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5620    2.4495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0262    4.1116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  6  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  7  1  0  0  0  0
  8 15  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 17  1  0  0  0  0
 18 25  1  0  0  0  0
M  END
>  <Mol_ID> (3,356)
3362

>  <Formula> (3,356)
C10H12N10O4S

>  <MolWeight> (3,356)
368.33188

>  <Cat> (3,356)
S1982

>  <Name> (3,356)
Adenine sulfate

>  <Synonyms> (3,356)
Adenine hemisulfate

>  <Target> (3,356)
DNA/RNA Synthesis

>  <Form> (3,356)
Sulfate

>  <CAS> (3,356)
321-30-2

>  <URL> (3,356)
http://selleckchem.com/products/adenine-sulfate.html

$$$$
ATP disodium salt.cdx
csChFnd80/04182514562D

 33 33  0  0  0  0  0  0  0  0999 V2000
    7.1324    6.5883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9998    5.7654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4324    4.4339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8324    4.4339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2650    5.7654    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5919    6.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6729    6.1965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6123    3.3052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6524    3.3052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8043    5.4965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0125    6.1941    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   13.2208    5.4965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4290    6.1941    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   11.3125    7.4065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7125    7.4065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4290    7.5941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8290    6.1941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6414    8.2941    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   16.8539    8.9941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9414    9.5065    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.3414    7.0817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7913    4.8418    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.2403    7.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8403    7.5280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4077    6.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5403    5.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1287    5.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9824    4.2348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1150    3.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3939    3.9813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1269    4.8162    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.7270    4.8162    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  6  0  0  0
  2  7  1  6  0  0  0
  3  8  1  1  0  0  0
  4  9  1  1  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 13 22  1  0  0  0  0
  7 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26  7  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 26  1  0  0  0  0
 27 31  1  0  0  0  0
M  END
>  <Mol_ID> (3,357)
3363

>  <Formula> (3,357)
C10H14N5Na2O13P3

>  <MolWeight> (3,357)
551.144683

>  <Cat> (3,357)
S1985

>  <Name> (3,357)
ATP disodium

>  <Synonyms> (3,357)
Adenosine-Triphosphate disodium, ATP disodium salt, Adenosine 5'-triphosphate

>  <Target> (3,357)
Others

>  <Form> (3,357)
Disodium Salt

>  <CAS> (3,357)
987-65-5

>  <URL> (3,357)
http://selleckchem.com/products/atp-Adenosine-Triphosphate.html

$$$$
Meclizine dihydrochloride.cdx
csChFnd80/04182514562D

 30 31  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0496    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9620    3.4964    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.5620    3.4964    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 20 22  1  0  0  0  0
  8 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (3,358)
3364

>  <Formula> (3,358)
C25H29Cl3N2

>  <MolWeight> (3,358)
463.87016

>  <Cat> (3,358)
S1986

>  <Name> (3,358)
Meclizine 2HCl

>  <Synonyms> (3,358)
NSC 28728,Meclozine dihydrochloride

>  <Target> (3,358)
CAR,Histamine Receptor

>  <Form> (3,358)
Dihydrochloride

>  <CAS> (3,358)
1104-22-9

>  <URL> (3,358)
http://selleckchem.com/products/meclizine-dihydrochloride.html

$$$$
Procarbazine Hydrochloride.cdx
csChFnd80/04182514562D

 17 16  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    4.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.7878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    1.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.2829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    1.5829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1487    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  7 12  2  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (3,359)
3365

>  <Formula> (3,359)
C12H20ClN3O

>  <MolWeight> (3,359)
257.7597

>  <Cat> (3,359)
S1995

>  <Name> (3,359)
Procarbazine HCl

>  <Synonyms> (3,359)
NSC-77213 HCl

>  <Target> (3,359)
DNA/RNA Synthesis

>  <Form> (3,359)
Hydrochloride

>  <CAS> (3,359)
366-70-1

>  <URL> (3,359)
http://selleckchem.com/products/procarbazine-hydrochloride-matulane.html

$$$$
Ticlopidine hydrochloride.cdx
csChFnd80/04182514562D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.1544    4.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
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  8 11  1  0  0  0  0
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 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
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M  END
>  <Mol_ID> (3,360)
3366

>  <Formula> (3,360)
C14H15Cl2NS

>  <MolWeight> (3,360)
300.2466

>  <Cat> (3,360)
S1984

>  <Name> (3,360)
Ticlopidine HCl

>  <Synonyms> (3,360)
N/A

>  <Target> (3,360)
P2 Receptor

>  <Form> (3,360)
Hydrochloride

>  <CAS> (3,360)
53885-35-1

>  <URL> (3,360)
http://selleckchem.com/products/ticlopidine-hydrochloride.html

$$$$
S3636 Cefadroxil (hydrate).cdx
csChFnd80/04182514562D

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   11.0432    2.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3241    2.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0432    4.8756    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0432    0.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1837    4.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4430    2.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1837    0.0703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7837    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9620    4.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9620    3.0325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 26  1  6  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
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M  END
>  <Mol_ID> (3,361)
3367

>  <Formula> (3,361)
C16H19N3O6S

>  <MolWeight> (3,361)
381.40356

>  <Cat> (3,361)
S3636

>  <Name> (3,361)
Cefadroxil hydrate

>  <Synonyms> (3,361)
BL-S 578 hydrate

>  <Target> (3,361)
Antibiotics,Bacterial

>  <Form> (3,361)
hydrate

>  <CAS> (3,361)
66592-87-8

>  <URL> (3,361)
http://selleckchem.com/products/cefadroxil-hydrate.html

$$$$
S3948 Spermine.cdx
csChFnd80/04182514562D

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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (3,362)
3368

>  <Formula> (3,362)
C10H26N4

>  <MolWeight> (3,362)
202.34024

>  <Cat> (3,362)
S3948

>  <Name> (3,362)
Spermine

>  <Synonyms> (3,362)
4,9-Diaza-1,12-dodecanediamine

>  <Target> (3,362)
Others

>  <Form> (3,362)
free base

>  <CAS> (3,362)
71-44-3

>  <URL> (3,362)
http://selleckchem.com/products/spermine.html

$$$$
INCB28060.cdx
csChFnd80/04182514562D

 31 35  0  0  0  0  0  0  0  0999 V2000
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    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 19  1  0  0  0  0
  5 15  1  0  0  0  0
  9 30  1  0  0  0  0
  3 31  1  0  0  0  0
M  END
>  <Mol_ID> (3,363)
3369

>  <Formula> (3,363)
C23H17FN6O

>  <MolWeight> (3,363)
412.4190832

>  <Cat> (3,363)
S2788

>  <Name> (3,363)
Capmatinib (INCB28060)

>  <Synonyms> (3,363)
INC280, NVP-INC280

>  <Target> (3,363)
Apoptosis related,c-Met,Wnt/beta-catenin

>  <Form> (3,363)
Free Base

>  <CAS> (3,363)
1029712-80-8

>  <URL> (3,363)
http://selleckchem.com/products/incb28060.html

$$$$
Plerixafor 8HCl.cdx
csChFnd80/04182514562D

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   13.1359    3.2835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  9 22  1  0  0  0  0
  7  9  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 23 36  1  0  0  0  0
  8 23  1  0  0  0  0
M  END
>  <Mol_ID> (3,364)
3370

>  <Formula> (3,364)
C28H62Cl8N8

>  <MolWeight> (3,364)
794.46948

>  <Cat> (3,364)
S3013

>  <Name> (3,364)
Plerixafor (AMD3100) 8HCl

>  <Synonyms> (3,364)
JM 3100 8HCl,Plerixafor Octahydrochloride,AMD3100 octahydrochloride,SID791 octahydrochloride

>  <Target> (3,364)
CXCR,HIV

>  <Form> (3,364)
Octahydrochloride

>  <CAS> (3,364)
155148-31-5

>  <URL> (3,364)
http://selleckchem.com/products/plerixafor-8hcl-db06809.html

$$$$
Ibandronate sodium.cdx
csChFnd80/04182514562D

 21 18  0  0  0  0  0  0  0  0999 V2000
    8.4870    4.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.9573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7870    5.8697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632    5.5673    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.9631    4.4948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2939    6.7369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1862    6.4033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3970    3.0811    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.7126    3.5599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9516    1.7956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1460    2.4528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1710    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    8.5043    0.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  3  4  1  0  0  0  0
  1 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
  1 12  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
  1 16  1  0  0  0  0
M  END
>  <Mol_ID> (3,365)
3371

>  <Formula> (3,365)
C9H25NNaO8P2

>  <MolWeight> (3,365)
360.233992

>  <Cat> (3,365)
S3148

>  <Name> (3,365)
Ibandronate sodium monohydrate

>  <Synonyms> (3,365)
BM-21.0955, BM-210955, RPR-102289A

>  <Target> (3,365)
Others

>  <Form> (3,365)
sodium monohydrate

>  <CAS> (3,365)
138926-19-9

>  <URL> (3,365)
http://selleckchem.com/products/ibandronate-sodium.html

$$$$
L-Arginine hydrochloride.cdx
csChFnd80/04182514562D

 13 11  0  0  0  0  0  0  0  0999 V2000
    8.4871    3.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.1342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.7342    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    3.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.6342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.6342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.7342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9264    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  6  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  1 11  2  0  0  0  0
  1 12  1  0  0  0  0
M  END
>  <Mol_ID> (3,366)
3372

>  <Formula> (3,366)
C6H15ClN4O2

>  <MolWeight> (3,366)
210.6619

>  <Cat> (3,366)
S3174

>  <Name> (3,366)
L-Arginine HCl (L-Arg)

>  <Synonyms> (3,366)
(S)-(+)-Arginine hydrochloride

>  <Target> (3,366)
NOS

>  <Form> (3,366)
HCl

>  <CAS> (3,366)
1119-34-2

>  <URL> (3,366)
http://selleckchem.com/products/l-Arginine-hydrochloride.html

$$$$
Thiamine hydrochloride.cdx
csChFnd80/04182514562D

 20 19  0  0  0  0  0  0  0  0999 V2000
    5.8805    2.3668    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5111    2.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3648    4.0502    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.6437    4.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5805    3.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9348    5.9891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9728    3.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7957    2.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1881    2.7393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.6703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.6703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0165    2.5253    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    3.1215    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 13 18  1  0  0  0  0
 10 14  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (3,367)
3373

>  <Formula> (3,367)
C12H18Cl2N4OS

>  <MolWeight> (3,367)
337.26852

>  <Cat> (3,367)
S3211

>  <Name> (3,367)
Thiamine HCl (Vitamin B1)

>  <Synonyms> (3,367)
N/A

>  <Target> (3,367)
Vitamin

>  <Form> (3,367)
Hydrochloride

>  <CAS> (3,367)
67-03-8

>  <URL> (3,367)
http://selleckchem.com/products/thiamine-hcl-vitamin-b1.html

$$$$
Palonosetron HCl.cdx
csChFnd80/04182514562D

 25 28  0  0  0  0  0  0  0  0999 V2000
    4.1996    5.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8996    3.8382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1995    2.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7998    2.6256    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1005    3.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6998    3.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6999    6.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0998    6.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7998    5.0489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6998    1.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0992    1.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8997    6.2632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6875    4.2591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6150    3.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2994    3.8382    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0804    5.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0777    6.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9764    6.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4444    5.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1288    6.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5005    1.4120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0563    2.4593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6843    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  4 13  1  0  0  0  0
  6 11  1  0  0  0  0
  1 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 18 22  1  0  0  0  0
 17  2  1  1  0  0  0
  4 23  1  6  0  0  0
 17 24  1  6  0  0  0
M  END
>  <Mol_ID> (3,368)
3374

>  <Formula> (3,368)
C19H25ClN2O

>  <MolWeight> (3,368)
332.8676

>  <Cat> (3,368)
S3050

>  <Name> (3,368)
Palonosetron HCl

>  <Synonyms> (3,368)
RS 25259, RS 25259 197

>  <Target> (3,368)
5-HT Receptor

>  <Form> (3,368)
HCL

>  <CAS> (3,368)
135729-62-3

>  <URL> (3,368)
http://selleckchem.com/products/palonosetron-hcl.html

$$$$
Solifenacin succinate.cdx
csChFnd80/04182514562D

 36 39  0  0  0  0  0  0  0  0999 V2000
    4.2000    6.0137    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9000    4.8013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    7.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    7.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    6.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    4.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.5889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    6.0137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    7.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    8.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    9.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    9.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    8.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    7.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7880    6.4348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7156    5.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    6.0137    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1810    7.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1782    9.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0770    8.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5449    7.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2294    8.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1569    4.6350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7164    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5039    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2915    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0791    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7164    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9288    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0791    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8666    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  2 11  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
  1 14  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 23 27  1  0  0  0  0
 22 13  1  6  0  0  0
 22 28  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 29 33  2  0  0  0  0
 29 34  1  0  0  0  0
 32 35  2  0  0  0  0
 32 36  1  0  0  0  0
M  END
>  <Mol_ID> (3,369)
3375

>  <Formula> (3,369)
C27H32N2O6

>  <MolWeight> (3,369)
480.55278

>  <Cat> (3,369)
S3048

>  <Name> (3,369)
Solifenacin succinate

>  <Synonyms> (3,369)
YM905

>  <Target> (3,369)
AChR

>  <Form> (3,369)
Succinate

>  <CAS> (3,369)
242478-38-2

>  <URL> (3,369)
http://selleckchem.com/products/solifenacin-succinate.html

$$$$
Besifloxacin HCl.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (3,370)
3376

>  <Formula> (3,370)
C19H22Cl2FN3O3

>  <MolWeight> (3,370)
430.3006832

>  <Cat> (3,370)
S3055

>  <Name> (3,370)
Besifloxacin HCl

>  <Synonyms> (3,370)
N/A

>  <Target> (3,370)
Antibiotics

>  <Form> (3,370)
Hydrochloride

>  <CAS> (3,370)
405165-61-9

>  <URL> (3,370)
http://selleckchem.com/products/besifloxacin-hci.html

$$$$
Bacitracin.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (3,371)
3377

>  <Formula> (3,371)
C65H101N17O16S

>  <MolWeight> (3,371)
1408.66674

>  <Cat> (3,371)
S4146

>  <Name> (3,371)
Bacitracin

>  <Synonyms> (3,371)
N/A

>  <Target> (3,371)
Bacterial,Selection Antibiotics for Transfected Cell

>  <Form> (3,371)
free base

>  <CAS> (3,371)
1405-87-4

>  <URL> (3,371)
http://selleckchem.com/products/bacitracin.html

$$$$

csChFnd80/04182514562D

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   15.4072    7.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6925    9.1173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7695    6.0505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7795    5.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1418    3.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3001    6.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6001    5.2250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    7.6498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7982    9.6401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8001    7.6498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5001    6.4374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4001    7.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0125    8.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7125    7.1374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8001    5.2250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7001    6.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4001    5.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    5.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4000    5.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3971    8.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1780    9.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7797    8.1736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4254   10.4110    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.4154    9.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4901    5.4475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8991    1.4000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    9.8991    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 20  1  0  0  0  0
  4 21  2  0  0  0  0
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 22  5  1  1  0  0  0
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 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
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 13 26  1  0  0  0  0
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 20 24  2  0  0  0  0
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 23 25  1  0  0  0  0
 24 25  1  0  0  0  0
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 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  1  0  0  0  0
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 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  2  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (3,372)
3378

>  <Formula> (3,372)
C18H20N8NaO8S3

>  <MolWeight> (3,372)
595.58497

>  <Cat> (3,372)
S4158

>  <Name> (3,372)
Ceftriaxone disodium salt hemi (heptahydrate)

>  <Synonyms> (3,372)
N/A

>  <Target> (3,372)
Antibiotics

>  <Form> (3,372)
disodium salt hemi

>  <CAS> (3,372)
104376-79-6

>  <URL> (3,372)
http://selleckchem.com/products/ceftriaxone-sodium-trihydrate.html

$$$$
Chloroquine phosphate.cdx
csChFnd80/04182514562D

 32 31  0  0  0  0  0  0  0  0999 V2000
    3.6275    5.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275    4.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8477    6.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    6.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8459    3.3982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    3.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0500    5.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8477    7.5865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    5.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0500    4.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    8.2873    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    3.3927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.5869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    9.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4867    8.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    7.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9116    8.2866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9116    9.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    7.5865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241   10.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3365    8.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6258    1.4433    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2258    1.4433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0932    1.4000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.0932    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0932    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4932    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6932    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
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 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
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 20 22  1  0  0  0  0
 23 24  1  0  0  0  0
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 23 26  1  0  0  0  0
 23 27  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 32  2  0  0  0  0
M  END
>  <Mol_ID> (3,373)
3379

>  <Formula> (3,373)
C18H32ClN3O8P2

>  <MolWeight> (3,373)
515.862502

>  <Cat> (3,373)
S4157

>  <Name> (3,373)
Chloroquine diphosphate

>  <Synonyms> (3,373)
N/A

>  <Target> (3,373)
Anti-infection,ATM/ATR,Autophagy,COVID-19,TLR

>  <Form> (3,373)
diphosphate

>  <CAS> (3,373)
50-63-5

>  <URL> (3,373)
http://selleckchem.com/products/chloroquine-phosphate.html

$$$$
Sodium gluconate.cdx
csChFnd80/04182514562D

 14 12  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3624    1.3617    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
  7 14  1  0  0  0  0
M  END
>  <Mol_ID> (3,374)
3380

>  <Formula> (3,374)
C6H11NaO7

>  <MolWeight> (3,374)
218.13711

>  <Cat> (3,374)
S4174

>  <Name> (3,374)
Sodium Gluconate

>  <Synonyms> (3,374)
527-07-1

>  <Target> (3,374)
Others

>  <Form> (3,374)
Sodium salt

>  <CAS> (3,374)
527-07-1

>  <URL> (3,374)
http://selleckchem.com/products/sodium-gluconate.html

$$$$
untitled.cdx
csChFnd80/04182514562D

 34 37  0  0  0  0  0  0  0  0999 V2000
    8.4660    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7364    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    9.0879    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    6.2927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
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 10  5  1  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 14 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 25  1  0  0  0  0
M  END
>  <Mol_ID> (3,375)
3381

>  <Formula> (3,375)
C24H25ClFN5O3

>  <MolWeight> (3,375)
485.9384032

>  <Cat> (3,375)
S1019

>  <Name> (3,375)
Canertinib (CI-1033)

>  <Synonyms> (3,375)
PD183805

>  <Target> (3,375)
EGFR,HER2

>  <Form> (3,375)
Free Base

>  <CAS> (3,375)
267243-28-7

>  <URL> (3,375)
http://selleckchem.com/products/CI-1033(Canertinib).html

$$$$
untitled.cdx
csChFnd80/04182514562D

 41 45  0  0  0  0  0  0  0  0999 V2000
    8.4660    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    6.2976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    6.2976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,376)
3382

>  <Formula> (3,376)
C31H42N6O4

>  <MolWeight> (3,376)
562.70298

>  <Cat> (3,376)
S1043

>  <Name> (3,376)
Tandutinib (MLN518)

>  <Synonyms> (3,376)
CT 53518, NSC726292, MLN518

>  <Target> (3,376)
FLT3

>  <Form> (3,376)
Free Base

>  <CAS> (3,376)
387867-13-2

>  <URL> (3,376)
http://selleckchem.com/products/Tandutinib-(MLN518).html

$$$$
untitled.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (3,377)
3383

>  <Formula> (3,377)
C22H24BrFN4O2

>  <MolWeight> (3,377)
475.3539632

>  <Cat> (3,377)
S1046

>  <Name> (3,377)
Vandetanib (ZD6474)

>  <Synonyms> (3,377)
ZD6474

>  <Target> (3,377)
Apoptosis related,Autophagy,EGFR,ROS,VEGFR

>  <Form> (3,377)
free base

>  <CAS> (3,377)
443913-73-3

>  <URL> (3,377)
http://selleckchem.com/products/Vandetanib.html

$$$$
(R)-baclofen.cdx
csChFnd80/04182514562D

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  1  2  2  0  0  0  0
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M  END
>  <Mol_ID> (3,378)
3384

>  <Formula> (3,378)
C10H12ClNO2

>  <MolWeight> (3,378)
213.66078

>  <Cat> (3,378)
S3072

>  <Name> (3,378)
(R)-baclofen

>  <Synonyms> (3,378)
STX 209

>  <Target> (3,378)
GABA Receptor

>  <Form> (3,378)
free base

>  <CAS> (3,378)
69308-37-8

>  <URL> (3,378)
http://selleckchem.com/products/r-baclofen.html

$$$$
untitled.cdx
csChFnd80/04182514562D

 27 26  0  0  0  0  0  0  0  0999 V2000
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  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (3,379)
3385

>  <Formula> (3,379)
C21H46NO4P

>  <MolWeight> (3,379)
407.568001

>  <Cat> (3,379)
S3056

>  <Name> (3,379)
Miltefosine

>  <Synonyms> (3,379)
Hexadecylphosphocholine

>  <Target> (3,379)
Akt

>  <Form> (3,379)
free base

>  <CAS> (3,379)
58066-85-6

>  <URL> (3,379)
http://selleckchem.com/products/miltefosine-hexadecylphosphocholine.html

$$$$
L-NAME HCl.cdx
csChFnd80/04182514562D

 17 15  0  0  0  0  0  0  0  0999 V2000
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    4.8497    2.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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 10 11  1  0  0  0  0
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  9 16  1  0  0  0  0
M  END
>  <Mol_ID> (3,380)
3386

>  <Formula> (3,380)
C7H16ClN5O4

>  <MolWeight> (3,380)
269.68604

>  <Cat> (3,380)
S2877

>  <Name> (3,380)
L-NAME HCl

>  <Synonyms> (3,380)
NG-Nitroarginine methyl ester, N-Nitro-L-arginine methylester

>  <Target> (3,380)
NOS

>  <Form> (3,380)
Hydrochloride

>  <CAS> (3,380)
51298-62-5

>  <URL> (3,380)
http://selleckchem.com/products/l-name-hcl.html

$$$$
Ambroxol HCl.cdx
csChFnd80/04182514562D

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    9.1000    3.4385    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4000    2.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.4385    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0000    4.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.4385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0758    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2261    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.2261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    3.4385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1452    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  1  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
 13 15  1  0  0  0  0
 11 16  1  0  0  0  0
 10 17  1  0  0  0  0
  8  9  1  0  0  0  0
  7  8  1  0  0  0  0
  4  7  1  6  0  0  0
  1 18  1  1  0  0  0
M  END
>  <Mol_ID> (3,381)
3387

>  <Formula> (3,381)
C13H19Br2ClN2O

>  <MolWeight> (3,381)
414.56376

>  <Cat> (3,381)
S3064

>  <Name> (3,381)
Ambroxol HCl

>  <Synonyms> (3,381)
N/A

>  <Target> (3,381)
Sodium Channel

>  <Form> (3,381)
Hydrochloride

>  <CAS> (3,381)
23828-92-4

>  <URL> (3,381)
http://selleckchem.com/products/ambroxol-hcl.html

$$$$
Amikacin sulfate.cdx
csChFnd80/04182514562D

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 29 35  1  0  0  0  0
 30 36  1  0  0  0  0
 30 37  1  1  0  0  0
 31 38  1  1  0  0  0
 31 36  1  0  0  0  0
 36 39  1  6  0  0  0
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 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  2  0  0  0  0
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 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  2  0  0  0  0
 47 50  1  0  0  0  0
M  END
>  <Mol_ID> (3,382)
3388

>  <Formula> (3,382)
C22H47N5O21S2

>  <MolWeight> (3,382)
781.75948

>  <Cat> (3,382)
S3065

>  <Name> (3,382)
Amikacin disulfate

>  <Synonyms> (3,382)
BB-K8

>  <Target> (3,382)
Bacterial

>  <Form> (3,382)
Sulfate

>  <CAS> (3,382)
39831-55-5

>  <URL> (3,382)
http://selleckchem.com/products/amikacin-sulfate.html

$$$$
Mozavaptan.cdx
csChFnd80/04182514562D

 32 35  0  0  0  0  0  0  0  0999 V2000
    2.4019    7.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4019    8.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5858    6.3541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2010    6.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5520    9.5114    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    3.5858    4.9051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,383)
3389

>  <Formula> (3,383)
C27H29N3O2

>  <MolWeight> (3,383)
427.53806

>  <Cat> (3,383)
S2920

>  <Name> (3,383)
Mozavaptan

>  <Synonyms> (3,383)
OPC-31260

>  <Target> (3,383)
Vasopressin Receptor

>  <Form> (3,383)
Free Base

>  <CAS> (3,383)
137975-06-5

>  <URL> (3,383)
http://selleckchem.com/products/mozavaptan.html

$$$$
Prazosin hydrochloride.cdx
csChFnd80/04182514562D

 29 31  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
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 10  6  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (3,384)
3390

>  <Formula> (3,384)
C19H22ClN5O4

>  <MolWeight> (3,384)
419.86208

>  <Cat> (3,384)
S1424

>  <Name> (3,384)
Prazosin HCl

>  <Synonyms> (3,384)
cp-12299-1

>  <Target> (3,384)
Adrenergic Receptor

>  <Form> (3,384)
Hydrochloride

>  <CAS> (3,384)
19237-84-4

>  <URL> (3,384)
http://selleckchem.com/products/Prazosin-hydrochloride.html

$$$$
Sarafloxacin hydrochloride.cdx
csChFnd80/04182514562D

 29 31  0  0  0  0  0  0  0  0999 V2000
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 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (3,385)
3391

>  <Formula> (3,385)
C20H18ClF2N3O3

>  <MolWeight> (3,385)
421.8250264

>  <Cat> (3,385)
S1977

>  <Name> (3,385)
Sarafloxacin HCl

>  <Synonyms> (3,385)
A-56620 HCl

>  <Target> (3,385)
Antibiotics

>  <Form> (3,385)
Hydrochloride

>  <CAS> (3,385)
91296-87-6

>  <URL> (3,385)
http://selleckchem.com/products/sarafloxacin-hydrochloride.html

$$$$
LIQUID PRED (Lisinopril).cdx
csChFnd80/04182514562D

 29 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,386)
3392

>  <Formula> (3,386)
C21H31N3O5

>  <MolWeight> (3,386)
405.48794

>  <Cat> (3,386)
S2076

>  <Name> (3,386)
Lisinopril dihydrate

>  <Synonyms> (3,386)
MK-521 dihydrate

>  <Target> (3,386)
ACE,RAAS

>  <Form> (3,386)
free base

>  <CAS> (3,386)
83915-83-7

>  <URL> (3,386)
http://selleckchem.com/products/lisinopril-zestril.html

$$$$
Fosinopril sodium.cdx
csChFnd80/04182514562D

 40 41  0  0  0  0  0  0  0  0999 V2000
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   10.8116   16.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6034   18.1773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
M  END
>  <Mol_ID> (3,387)
3393

>  <Formula> (3,387)
C30H45NNaO7P

>  <MolWeight> (3,387)
585.644331

>  <Cat> (3,387)
S2095

>  <Name> (3,387)
Fosinopril Sodium

>  <Synonyms> (3,387)
SQ28555

>  <Target> (3,387)
ACE,RAAS

>  <Form> (3,387)
Sodium Salt

>  <CAS> (3,387)
88889-14-9

>  <URL> (3,387)
http://selleckchem.com/products/fosinopril-sodium-monopril.html

$$$$
Vinpocetine.cdx
csChFnd80/04182514562D

 27 31  0  0  0  0  0  0  0  0999 V2000
    1.2044    5.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2044    4.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13  9  1  0  0  0  0
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M  END
>  <Mol_ID> (3,388)
3394

>  <Formula> (3,388)
C22H26N2O2

>  <MolWeight> (3,388)
350.45404

>  <Cat> (3,388)
S2110

>  <Name> (3,388)
Vinpocetine

>  <Synonyms> (3,388)
RGH-4405,Ethyl apovincaminate,AY 27255

>  <Target> (3,388)
Sodium Channel

>  <Form> (3,388)
free base

>  <CAS> (3,388)
42971-09-5

>  <URL> (3,388)
http://selleckchem.com/products/vinpocetine-cavinton.html

$$$$
Tobramycin.cdx
csChFnd80/04182514562D

 34 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,389)
3395

>  <Formula> (3,389)
C18H37N5O9

>  <MolWeight> (3,389)
467.51448

>  <Cat> (3,389)
S2514

>  <Name> (3,389)
Tobramycin

>  <Synonyms> (3,389)
NSC 180514,Deoxykanamycin B, Nebramycin Factor 6

>  <Target> (3,389)
Antibiotics,Antineoplastic and Immunosuppressive Antibiotics

>  <Form> (3,389)
free base

>  <CAS> (3,389)
32986-56-4

>  <URL> (3,389)
http://selleckchem.com/products/Tobramycin(free-base).html

$$$$
Vancomycin hydrochloride.cdx
csChFnd80/04182514562D

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100104  1  0  0  0  0
 96105  1  6  0  0  0
 76106  1  1  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (3,390)
3396

>  <Formula> (3,390)
C66H76Cl3N9O24

>  <MolWeight> (3,390)
1485.71454

>  <Cat> (3,390)
S2575

>  <Name> (3,390)
Vancomycin HCl

>  <Synonyms> (3,390)
N/A

>  <Target> (3,390)
Bacterial

>  <Form> (3,390)
HCl

>  <CAS> (3,390)
1404-93-9

>  <URL> (3,390)
http://selleckchem.com/products/vancomycin-hydrochloride-vancocin.html

$$$$
RELENZA (zanamivir).cdx
csChFnd80/04182514562D

 24 24  0  0  0  0  0  0  0  0999 V2000
    4.2049    3.6415    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6097    3.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3122    4.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6097    6.0748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2049    6.0748    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5024    4.8582    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7122    4.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4122    6.0706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4122    3.6458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5049    7.2873    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2049    8.4997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1049    7.2873    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4049    6.0748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049    8.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1024    4.8582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5049    2.4291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2073    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5073    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6073    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9073    7.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
  6 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
  1 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
  5 24  1  1  0  0  0
M  END
>  <Mol_ID> (3,391)
3397

>  <Formula> (3,391)
C12H20N4O7

>  <MolWeight> (3,391)
332.3098

>  <Cat> (3,391)
S3007

>  <Name> (3,391)
Zanamivir

>  <Synonyms> (3,391)
GG167,GR 121167X

>  <Target> (3,391)
Influenza Virus,Neuraminidase

>  <Form> (3,391)
free base

>  <CAS> (3,391)
139110-80-8

>  <URL> (3,391)
http://selleckchem.com/products/zanamivir-relenza.html

$$$$
CP 945598 hydrochloride.cdx
csChFnd80/04182514562D

 36 39  0  0  0  0  0  0  0  0999 V2000
    9.1765    7.5414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8962    8.7880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3030    8.7880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0142    7.5562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2978    6.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8697    6.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0801    8.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3991    7.9946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8270    9.8408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0931    6.6641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4052    7.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4842    6.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5655    5.0099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4759    4.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3004    4.9828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7099    6.3152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0099    7.5276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7063    8.7338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0880    8.7338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7765    7.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0895    6.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9768    4.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7021    3.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3759    2.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3244    3.6295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5991    5.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9181    5.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1757    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.4759    2.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7175    2.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7194    0.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5270    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3372    0.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3394    2.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9299    2.7735    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.0868    3.4124    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  4  7  1  0  0  0  0
 11 12  1  0  0  0  0
 10 11  1  0  0  0  0
  4 10  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 13 21  1  0  0  0  0
 16 21  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 22 27  2  0  0  0  0
 25 28  1  0  0  0  0
 15 22  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 29 34  2  0  0  0  0
 30 35  1  0  0  0  0
 14 29  1  0  0  0  0
  1 20  1  0  0  0  0
M  END
>  <Mol_ID> (3,392)
3398

>  <Formula> (3,392)
C25H26Cl3N7O

>  <MolWeight> (3,392)
546.87924

>  <Cat> (3,392)
S8012

>  <Name> (3,392)
Otenabant (CP-945598) HCl

>  <Synonyms> (3,392)
Otenabant

>  <Target> (3,392)
Cannabinoid Receptor

>  <Form> (3,392)
Hydrochloride

>  <CAS> (3,392)
686347-12-6

>  <URL> (3,392)
http://selleckchem.com/products/cp-945598-hcl.html

$$$$
Plerixafor.cdx
csChFnd80/04182514562D

 36 38  0  0  0  0  0  0  0  0999 V2000
   12.2008    4.6170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0700    6.1884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8539    6.6882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0880   10.2369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4685    8.0948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6882    2.7543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3505    4.2388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0013    3.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2919    6.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7870    4.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4810    6.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7870    6.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6326    6.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6707    3.9871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4810    4.7338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597    6.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4362    3.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6370    6.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6367    4.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6374    5.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5901    4.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9643    4.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2632    5.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7744    4.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4296    6.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0193    2.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3036    2.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8546    8.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1155    8.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  0  0  0  0
 18  1  1  0  0  0  0
 30  1  1  0  0  0  0
  2 10  1  0  0  0  0
 17  2  1  0  0  0  0
 29  2  1  0  0  0  0
  3 26  1  0  0  0  0
 35  3  1  0  0  0  0
  4 25  1  0  0  0  0
 36  4  1  0  0  0  0
  5 32  1  0  0  0  0
 23  5  1  0  0  0  0
  6 31  1  0  0  0  0
 24  6  1  0  0  0  0
  7 28  1  0  0  0  0
 34  7  1  0  0  0  0
  8 27  1  0  0  0  0
 33  8  1  0  0  0  0
 11  9  1  0  0  0  0
 10 12  1  0  0  0  0
 13 11  2  0  0  0  0
 15 11  1  0  0  0  0
 12 16  1  0  0  0  0
 14 12  2  0  0  0  0
 14 13  1  0  0  0  0
 16 15  2  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 28 19  1  0  0  0  0
 26 20  1  0  0  0  0
 21 23  1  0  0  0  0
 25 21  1  0  0  0  0
 22 24  1  0  0  0  0
 27 22  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 34  1  0  0  0  0
 36 35  1  0  0  0  0
M  END
>  <Mol_ID> (3,393)
3399

>  <Formula> (3,393)
C28H54N8

>  <MolWeight> (3,393)
502.78196

>  <Cat> (3,393)
S8030

>  <Name> (3,393)
Plerixafor (AMD3100)

>  <Synonyms> (3,393)
JM 3100, SID791

>  <Target> (3,393)
CXCR,HIV

>  <Form> (3,393)
Free Base

>  <CAS> (3,393)
110078-46-1

>  <URL> (3,393)
http://selleckchem.com/products/plerixafor.html

$$$$
Pemirolast potassium.cdx
csChFnd80/04182514562D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.8493    3.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0618    4.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6295    4.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500    2.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2740    3.7345    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    6.2107    5.6005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    3.5579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6295    5.6559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6308    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1714    4.7264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4649    5.8696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    2.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1914    2.2957    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  9 12  2  0  0  0  0
 10 11  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (3,394)
3400

>  <Formula> (3,394)
C10H7KN6O

>  <MolWeight> (3,394)
266.30048

>  <Cat> (3,394)
S4008

>  <Name> (3,394)
Pemirolast potassium

>  <Synonyms> (3,394)
BMY26517

>  <Target> (3,394)
Histamine Receptor

>  <Form> (3,394)
Potassium

>  <CAS> (3,394)
100299-08-9

>  <URL> (3,394)
http://selleckchem.com/products/pemirolast-bmy-26517-potassium.html

$$$$
Sodium Fluorophosphate.cdx
csChFnd80/04182514562D

  7  4  0  0  0  0  0  0  0  0999 V2000
    3.8538    1.4000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.8538    2.7966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8538    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2605    1.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4639    1.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.3582    1.3983    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.9582    1.3983    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
M  END
>  <Mol_ID> (3,395)
3401

>  <Formula> (3,395)
FNa2O3P

>  <MolWeight> (3,395)
143.9499042

>  <Cat> (3,395)
S4013

>  <Name> (3,395)
Sodium Monofluorophosphate

>  <Synonyms> (3,395)
NSC248

>  <Target> (3,395)
phosphatase

>  <Form> (3,395)
Disodium salt

>  <CAS> (3,395)
10163-15-2

>  <URL> (3,395)
http://selleckchem.com/products/sodium-monofluorophosphate.html

$$$$
netilmicin sulfate.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (3,396)
3402

>  <Formula> (3,396)
C42H92N10O34S5

>  <MolWeight> (3,396)
1441.55148

>  <Cat> (3,396)
S4052

>  <Name> (3,396)
Netilmicin Sulfate

>  <Synonyms> (3,396)
N/A

>  <Target> (3,396)
Antibiotics,Antineoplastic and Immunosuppressive Antibiotics

>  <Form> (3,396)
Sulfate

>  <CAS> (3,396)
56391-57-2

>  <URL> (3,396)
http://selleckchem.com/products/netilmicin-sulfate.html

$$$$
Flavoxate HCL.cdx
csChFnd80/04182514562D

 30 32  0  0  0  0  0  0  0  0999 V2000
    2.3783    3.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,397)
3403

>  <Formula> (3,397)
C24H26ClNO4

>  <MolWeight> (3,397)
427.92054

>  <Cat> (3,397)
S4027

>  <Name> (3,397)
Flavoxate HCl

>  <Synonyms> (3,397)
NSC-114649

>  <Target> (3,397)
AChR

>  <Form> (3,397)
hydrochloride

>  <CAS> (3,397)
3717-88-2

>  <URL> (3,397)
http://selleckchem.com/products/flavoxate-hcl.html

$$$$
Mildronate.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (3,398)
3404

>  <Formula> (3,398)
C6H15N2O2+

>  <MolWeight> (3,398)
147.1955

>  <Cat> (3,398)
S4130

>  <Name> (3,398)
Mildronate

>  <Synonyms> (3,398)
Meldonium, MET-88, Quaterin

>  <Target> (3,398)
Hydroxylase

>  <Form> (3,398)
free base

>  <CAS> (3,398)
76144-81-5

>  <URL> (3,398)
http://selleckchem.com/products/mildronate.html

$$$$
Succinylcholine Chloride Dihydrate.cdx
csChFnd80/04182514562D

 24 19  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   15.2492    0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8492    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3448    5.4911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7350    5.4102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8808    6.1809    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    7.8746    4.7803    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
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  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 15  1  0  0  0  0
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 16 17  1  0  0  0  0
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 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (3,399)
3405

>  <Formula> (3,399)
C14H34Cl2N2O6

>  <MolWeight> (3,399)
397.33556

>  <Cat> (3,399)
S4121

>  <Name> (3,399)
Succinylcholine Chloride Dihydrate

>  <Synonyms> (3,399)
Suxamethonium Chloride Dihydrate

>  <Target> (3,399)
AChR

>  <Form> (3,399)
Chloride

>  <CAS> (3,399)
6101-15-1

>  <URL> (3,399)
http://selleckchem.com/products/succinylcholine-suxamethonium-chloride-dihydrate.html

$$$$
Terbutaline sulfate.cdx
csChFnd80/04182514562D

 37 36  0  0  0  0  0  0  0  0999 V2000
    8.9399   10.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7274   11.2317    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.1566   11.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9399    9.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5150   10.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7274   12.6317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3733   10.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1566    8.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3026   11.2317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3733    9.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5857   11.2317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1566    7.0244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0901   10.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3901   11.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8777    9.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7901    9.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9399    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1566    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3026    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3733    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5857    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1566    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0901    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3901    4.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8777    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7901    2.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    7.3065    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9799    6.3165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9799    8.2964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
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  3  7  2  0  0  0  0
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  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 10  2  0  0  0  0
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 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
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 21 25  1  0  0  0  0
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 24 28  1  0  0  0  0
 24 26  2  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  2  0  0  0  0
 33 37  2  0  0  0  0
M  END
>  <Mol_ID> (3,400)
3406

>  <Formula> (3,400)
C24H40N2O10S

>  <MolWeight> (3,400)
548.6468

>  <Cat> (3,400)
S4127

>  <Name> (3,400)
Terbutaline Sulfate

>  <Synonyms> (3,400)
Terbutaline hemisulfate

>  <Target> (3,400)
Adrenergic Receptor

>  <Form> (3,400)
Sulfate

>  <CAS> (3,400)
23031-32-5

>  <URL> (3,400)
http://selleckchem.com/products/terbutaline-sulfate.html

$$$$
NVP-TAE684.cdx
csChFnd80/04182514562D

 42 46  0  0  0  0  0  0  0  0999 V2000
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    9.6995   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243   12.6028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7043    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4926    7.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4942    6.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7075    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9191    6.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9175    7.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7091    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,401)
3407

>  <Formula> (3,401)
C30H40ClN7O3S

>  <MolWeight> (3,401)
614.2017

>  <Cat> (3,401)
S1108

>  <Name> (3,401)
TAE684 (NVP-TAE684)

>  <Synonyms> (3,401)
N/A

>  <Target> (3,401)
ALK,Apoptosis related

>  <Form> (3,401)
Free Base

>  <CAS> (3,401)
761439-42-3

>  <URL> (3,401)
http://selleckchem.com/products/NVP-TAE684.html

$$$$
SGX-523 .cdx
csChFnd80/04182514562D

 26 30  0  0  0  0  0  0  0  0999 V2000
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 10  3  1  0  0  0  0
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 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (3,402)
3408

>  <Formula> (3,402)
C18H13N7S

>  <MolWeight> (3,402)
359.40772

>  <Cat> (3,402)
S1112

>  <Name> (3,402)
SGX-523

>  <Synonyms> (3,402)
N/A

>  <Target> (3,402)
c-Met

>  <Form> (3,402)
free base

>  <CAS> (3,402)
1022150-57-7

>  <URL> (3,402)
http://selleckchem.com/products/SGX-523.html

$$$$
s1023.cdx
csChFnd80/04182514562D

 30 31  0  0  0  0  0  0  0  0999 V2000
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0409    5.5720    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  1 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 16 26  1  0  0  0  0
 26 27  3  0  0  0  0
 21 28  1  0  0  0  0
 25 29  1  0  0  0  0
M  END
>  <Mol_ID> (3,403)
3409

>  <Formula> (3,403)
C22H24ClN3O4

>  <MolWeight> (3,403)
429.89666

>  <Cat> (3,403)
S1023

>  <Name> (3,403)
Erlotinib (OSI-774) HCl

>  <Synonyms> (3,403)
CP358774, NSC 718781,OSI-774 HCl

>  <Target> (3,403)
Autophagy,EGFR

>  <Form> (3,403)
Hydrochloride

>  <CAS> (3,403)
183319-69-9

>  <URL> (3,403)
http://selleckchem.com/products/Erlotinib-Hydrochloride.html

$$$$
PIK-75 Hydrochloride.cdx
csChFnd80/04182514562D

 28 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.3676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    5.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    7.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    8.2003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6701    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    4.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7604    4.3181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1915    2.9912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5561    2.7012    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2579    1.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9084    2.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9185    4.0535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1938    1.3489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2708    0.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6231    0.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6130    1.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2507    2.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8984    3.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2843    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2372    3.9529    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.8748    5.3052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5895    3.5906    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9888    1.1030    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  2 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  2  0  0  0  0
 16 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 16  1  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (3,404)
3410

>  <Formula> (3,404)
C16H15BrClN5O4S

>  <MolWeight> (3,404)
488.7434

>  <Cat> (3,404)
S1205

>  <Name> (3,404)
PIK-75 HCl

>  <Synonyms> (3,404)
N/A

>  <Target> (3,404)
DNA-PK,PI3K

>  <Form> (3,404)
Hydrochloride

>  <CAS> (3,404)
372196-77-5

>  <URL> (3,404)
http://selleckchem.com/products/PIK-75-Hydrochloride.html

$$$$
Imiquimod.cdx
csChFnd80/04182514562D

 18 20  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.7764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    2.9438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6981    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1957    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  3  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  5  1  0  0  0  0
  6 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (3,405)
3411

>  <Formula> (3,405)
C14H16N4

>  <MolWeight> (3,405)
240.30364

>  <Cat> (3,405)
S1211

>  <Name> (3,405)
Imiquimod (R-837)

>  <Synonyms> (3,405)
Aldara,R-837, S-26308

>  <Target> (3,405)
Immunology & Inflammation related

>  <Form> (3,405)
free base

>  <CAS> (3,405)
99011-02-6

>  <URL> (3,405)
http://selleckchem.com/products/Imiquimod.html

$$$$
Camptothecine.cdx
csChFnd80/04182514562D

 26 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.6832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.5832    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.6832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.7784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    2.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    3.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    5.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207    1.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4341    1.5967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9589    1.5716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3512    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1741    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6047    3.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9206    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3130    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1359    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5664    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
  2 15  2  0  0  0  0
  3 16  1  1  0  0  0
 16 17  1  0  0  0  0
  3 18  1  6  0  0  0
 12 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 13  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
M  END
>  <Mol_ID> (3,406)
3412

>  <Formula> (3,406)
C20H16N2O4

>  <MolWeight> (3,406)
348.35204

>  <Cat> (3,406)
S1288

>  <Name> (3,406)
Camptothecin (NSC-100880)

>  <Synonyms> (3,406)
CPT, Campathecin, (S)-(+)-Camptothecin

>  <Target> (3,406)
ADC Cytotoxin,Apoptosis related,MicroRNA,Topoisomerase

>  <Form> (3,406)
Free Base

>  <CAS> (3,406)
7689-03-4

>  <URL> (3,406)
http://selleckchem.com/products/Camptothecine.html

$$$$
Oxibendazole.cdx
csChFnd80/04182514562D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.8329    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    1.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    3.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    1.2880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4122    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    3.5533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    3.8182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8073    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5073    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9024    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8097    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (3,407)
3413

>  <Formula> (3,407)
C12H15N3O3

>  <MolWeight> (3,407)
249.2658

>  <Cat> (3,407)
S1851

>  <Name> (3,407)
Oxibendazole

>  <Synonyms> (3,407)
N/A

>  <Target> (3,407)
Parasite

>  <Form> (3,407)
Free Base

>  <CAS> (3,407)
20559-55-1

>  <URL> (3,407)
http://selleckchem.com/products/oxibendazole.html

$$$$
Irsogladine.cdx
csChFnd80/04182514562D

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6879    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  7  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (3,408)
3414

>  <Formula> (3,408)
C9H7Cl2N5

>  <MolWeight> (3,408)
256.09138

>  <Cat> (3,408)
S1929

>  <Name> (3,408)
Irsogladine

>  <Synonyms> (3,408)
Dicloguamine

>  <Target> (3,408)
AChR,PDE

>  <Form> (3,408)
free base

>  <CAS> (3,408)
57381-26-7

>  <URL> (3,408)
http://selleckchem.com/products/Irsogladine-maleate.html

$$$$
Ellagic acid.cdx
csChFnd80/04182514562D

 22 25  0  0  0  0  0  0  0  0999 V2000
    2.4207    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  6  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16  1  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
  3 19  2  0  0  0  0
  9 20  1  0  0  0  0
  8 21  1  0  0  0  0
 12 22  2  0  0  0  0
M  END
>  <Mol_ID> (3,409)
3415

>  <Formula> (3,409)
C14H6O8

>  <MolWeight> (3,409)
302.19264

>  <Cat> (3,409)
S1327

>  <Name> (3,409)
Ellagic acid

>  <Synonyms> (3,409)
Elagostasine, Gallogen

>  <Target> (3,409)
Topoisomerase

>  <Form> (3,409)
free base

>  <CAS> (3,409)
476-66-4

>  <URL> (3,409)
http://selleckchem.com/products/Ellagic-acid.html

$$$$
Ketoconazole.cdx
csChFnd80/04182514562D

 36 40  0  0  0  0  0  0  0  0999 V2000
    5.3005   11.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9382    9.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9281    8.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2804    9.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6428   10.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6528   11.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3140   12.0096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6764   13.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6864   14.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3341   13.9895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9718   12.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9617   11.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476   14.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7087   16.3236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   14.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2669    8.0566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6145    8.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6045    7.4278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6045    6.0278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9360    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7589    6.7278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9360    7.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1484    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3566    5.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6356    5.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5724    6.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8724    7.2761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5030    6.9850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9360    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7235    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7235    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9360    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1484    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1484    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3566    4.1927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.9360    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 24  1  0  0  0  0
 20 23  1  1  0  0  0
 20 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
 34 35  1  0  0  0  0
 32 36  1  0  0  0  0
M  END
>  <Mol_ID> (3,410)
3416

>  <Formula> (3,410)
C26H28Cl2N4O4

>  <MolWeight> (3,410)
531.43092

>  <Cat> (3,410)
S1353

>  <Name> (3,410)
Ketoconazole (R 41400)

>  <Synonyms> (3,410)
R 41400

>  <Target> (3,410)
Androgen Receptor,Fungal,P450 (e.g. CYP17)

>  <Form> (3,410)
free base

>  <CAS> (3,410)
65277-42-1

>  <URL> (3,410)
http://selleckchem.com/products/Ketoconazole.html

$$$$
bms-707035.cdx
csChFnd80/04182514562D

 24 27  0  0  0  0  0  0  0  0999 V2000
    4.6406    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    1.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    0.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    1.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    3.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    0.8624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    1.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    3.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    5.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    5.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    7.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    7.8624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    7.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    5.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    3.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    3.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    1.5700    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6457    4.9012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1306    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  1 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 19 23  2  0  0  0  0
 21 24  2  0  0  0  0
M  END
>  <Mol_ID> (3,411)
3417

>  <Formula> (3,411)
C18H11N3O2S

>  <MolWeight> (3,411)
333.36384

>  <Cat> (3,411)
S1360

>  <Name> (3,411)
GSK1059615

>  <Synonyms> (3,411)
N/A

>  <Target> (3,411)
mTOR,PI3K

>  <Form> (3,411)
Free Base

>  <CAS> (3,411)
958852-01-2

>  <URL> (3,411)
http://selleckchem.com/products/GSK1059615.html

$$$$
Cefoselis sulfate.cdx
csChFnd80/04182514562D

 41 43  0  0  0  0  0  0  0  0999 V2000
    7.7116    6.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7216    5.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0840    3.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4363    3.5638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4262    4.5537    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0639    5.9060    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4262    2.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4162    3.5638    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4262    1.1787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6344    5.2513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8113    3.5638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5089    2.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8113    1.1473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9040    2.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6016    1.1473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6016    3.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9967    1.1473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6943    2.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9939    3.7101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2850    5.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0726    5.7795    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.0322    4.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5595    5.6470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0975    2.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7499    3.3007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4585    1.5920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3216    5.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6240    6.4866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1935    7.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1531    8.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9321    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3273    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 14 15  2  0  0  0  0
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 20 23  1  0  0  0  0
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 27 28  1  0  0  0  0
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 29 30  2  0  0  0  0
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 32 28  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
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 37 40  2  0  0  0  0
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M  END
>  <Mol_ID> (3,412)
3418

>  <Formula> (3,412)
C19H24N8O10S3

>  <MolWeight> (3,412)
620.63646

>  <Cat> (3,412)
S1371

>  <Name> (3,412)
Cefoselis Sulfate

>  <Synonyms> (3,412)
FK 037 Sulfate

>  <Target> (3,412)
Antibiotics

>  <Form> (3,412)
Sulfate

>  <CAS> (3,412)
122841-12-7

>  <URL> (3,412)
http://selleckchem.com/products/Cefoselis-sulfate.html

$$$$
Risedronate sodium.cdx
csChFnd80/04182514562D

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    6.0496    3.4022    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
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    7.0395    4.3921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1496    4.6146    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.2665    0.6523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,413)
3419

>  <Formula> (3,413)
C7H10NNaO7P2

>  <MolWeight> (3,413)
305.094092

>  <Cat> (3,413)
S1428

>  <Name> (3,413)
Risedronate Sodium

>  <Synonyms> (3,413)
NE 58095 Sodium

>  <Target> (3,413)
Others

>  <Form> (3,413)
Sodium salt

>  <CAS> (3,413)
115436-72-1

>  <URL> (3,413)
http://selleckchem.com/products/Risedronate-sodium.html

$$$$
IRBESARTAN (irbesartan).cdx
csChFnd80/04182514562D

 32 36  0  0  0  0  0  0  0  0999 V2000
    6.8479    5.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8479    4.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0604    3.8887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
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 12  7  1  0  0  0  0
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 17 13  2  0  0  0  0
  1 18  1  0  0  0  0
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 23 19  1  0  0  0  0
 20 24  2  0  0  0  0
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 28 21  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (3,414)
3420

>  <Formula> (3,414)
C25H28N6O

>  <MolWeight> (3,414)
428.52942

>  <Cat> (3,414)
S1507

>  <Name> (3,414)
Irbesartan

>  <Synonyms> (3,414)
BMS-186295, SR-47436,APROVEL

>  <Target> (3,414)
Angiotensin Receptor

>  <Form> (3,414)
free base

>  <CAS> (3,414)
138402-11-6

>  <URL> (3,414)
http://selleckchem.com/products/Irbesartan(Avapro).html

$$$$
CHIBROXIN (norfloxacin).cdx
csChFnd80/04182514562D

 23 25  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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 18 19  1  0  0  0  0
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 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
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M  END
>  <Mol_ID> (3,415)
3421

>  <Formula> (3,415)
C16H18FN3O3

>  <MolWeight> (3,415)
319.3308232

>  <Cat> (3,415)
S1509

>  <Name> (3,415)
Norfloxacin

>  <Synonyms> (3,415)
MK-0366

>  <Target> (3,415)
Topoisomerase

>  <Form> (3,415)
free base

>  <CAS> (3,415)
70458-96-7

>  <URL> (3,415)
http://selleckchem.com/products/Norfloxacin(Norxacin).html

$$$$
CCT129202.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (3,416)
3422

>  <Formula> (3,416)
C23H25ClN8OS

>  <MolWeight> (3,416)
497.0156

>  <Cat> (3,416)
S1519

>  <Name> (3,416)
CCT129202

>  <Synonyms> (3,416)
N/A

>  <Target> (3,416)
Aurora Kinase

>  <Form> (3,416)
Free Base

>  <CAS> (3,416)
942947-93-5

>  <URL> (3,416)
http://selleckchem.com/products/CCT129202.html

$$$$

csChFnd80/04182514562D

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  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 23 25  1  0  0  0  0
 22 23  1  0  0  0  0
 20 22  1  0  0  0  0
 18 26  1  0  0  0  0
  9 15  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 27 31  1  0  0  0  0
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 41 43  1  0  0  0  0
 39 47  1  0  0  0  0
 30 36  1  6  0  0  0
M  END
>  <Mol_ID> (3,417)
3423

>  <Formula> (3,417)
C28H38N12O6S

>  <MolWeight> (3,417)
670.74312

>  <Cat> (3,417)
S3165

>  <Name> (3,417)
Abacavir sulfate

>  <Synonyms> (3,417)
1592U89

>  <Target> (3,417)
Reverse Transcriptase

>  <Form> (3,417)
Sulfate

>  <CAS> (3,417)
188062-50-2

>  <URL> (3,417)
http://selleckchem.com/products/abacavir-sulfate.html

$$$$
Amikacin hydrate.cdx
csChFnd80/04182514562D

 43 43  0  0  0  0  0  0  0  0999 V2000
    3.3446    4.2073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.5612    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.9903    4.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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A   42
R
M  END
>  <Mol_ID> (3,418)
3424

>  <Formula> (3,418)
C22H45N5O14R

>  <MolWeight> (3,418)
603.6178

>  <Cat> (3,418)
S3122

>  <Name> (3,418)
Amikacin hydrate

>  <Synonyms> (3,418)
BAY416651 hydrate

>  <Target> (3,418)
Antibiotics,Bacterial,Selection Antibiotics for Transfected Cell

>  <Form> (3,418)
Hydrate

>  <CAS> (3,418)
1257517-67-1

>  <URL> (3,418)
http://selleckchem.com/products/amikacin-hydrate.html

$$$$
RISPERIDONE (risperidone).cdx
csChFnd80/04182514562D

 30 34  0  0  0  0  0  0  0  0999 V2000
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   13.8526    3.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.2775    3.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,419)
3425

>  <Formula> (3,419)
C23H27FN4O2

>  <MolWeight> (3,419)
410.4844832

>  <Cat> (3,419)
S1615

>  <Name> (3,419)
Risperidone

>  <Synonyms> (3,419)
R-64766

>  <Target> (3,419)
5-HT Receptor

>  <Form> (3,419)
free base

>  <CAS> (3,419)
106266-06-2

>  <URL> (3,419)
http://selleckchem.com/products/Risperidone(Risperdal).html

$$$$
Oxacillin sodium monohydrate.cdx
csChFnd80/04182514562D

 31 32  0  0  0  0  0  0  0  0999 V2000
    3.7353    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8679    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4353    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0353    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6026    0.8229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    3.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    4.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    5.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    5.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.1367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1948    0.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2553    3.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6428    3.1372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6879    4.5576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4629    4.2659    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8629    4.2659    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8629    5.6659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4629    5.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1943    3.8333    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.0172    4.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1943    6.0986    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4763    6.6524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2297    5.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2297    4.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6255    7.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6446    2.8880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6919    8.4622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9901    7.7155    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.1396    7.6708    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   12.1784    1.1083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  6  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 16 14  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 16  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 19 23  2  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  1  0  0  0
 17 27  1  1  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (3,420)
3426

>  <Formula> (3,420)
C19H20N3NaO6S

>  <MolWeight> (3,420)
441.43337

>  <Cat> (3,420)
S2563

>  <Name> (3,420)
Oxacillin sodium monohydrate

>  <Synonyms> (3,420)
Methicillin

>  <Target> (3,420)
Antibiotics,Bacterial

>  <Form> (3,420)
Sodium Salt & hydrate

>  <CAS> (3,420)
7240-38-2

>  <URL> (3,420)
http://selleckchem.com/products/Oxacillin-sodium-monohydrate.html

$$$$
ALDOMET (methyldopa).cdx
csChFnd80/04182514562D

 15 15  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.7073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3682    3.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 10 15  1  6  0  0  0
M  END
>  <Mol_ID> (3,421)
3427

>  <Formula> (3,421)
C10H13NO4

>  <MolWeight> (3,421)
211.21452

>  <Cat> (3,421)
S1642

>  <Name> (3,421)
Methyldopa

>  <Synonyms> (3,421)
N/A

>  <Target> (3,421)
5-HT Receptor,Adrenergic Receptor,Decarboxylase,Dopamine Receptor

>  <Form> (3,421)
free base

>  <CAS> (3,421)
555-30-6

>  <URL> (3,421)
http://selleckchem.com/products/Methyldopa(Aldomet).html

$$$$
DEMADEX (torsemide).cdx
csChFnd80/04182514562D

 24 25  0  0  0  0  0  0  0  0999 V2000
    7.2494    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    6.2976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    6.9951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    6.2976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.2976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    8.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3411    8.2076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7411    8.2076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 10 14  1  0  0  0  0
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 15 23  2  0  0  0  0
 15 24  2  0  0  0  0
M  END
>  <Mol_ID> (3,422)
3428

>  <Formula> (3,422)
C16H20N4O3S

>  <MolWeight> (3,422)
348.42

>  <Cat> (3,422)
S1698

>  <Name> (3,422)
Torsemide

>  <Synonyms> (3,422)
AC-4464, JDL-464

>  <Target> (3,422)
Chloride Channel

>  <Form> (3,422)
free base

>  <CAS> (3,422)
56211-40-6

>  <URL> (3,422)
http://selleckchem.com/products/Torsemide(Demadex).html

$$$$
EPLERENONE (eplerenone).cdx
csChFnd80/04182514562D

 32 37  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    3.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6019    3.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0253    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0019    6.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4345    7.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019    8.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1693    7.3568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019    9.5749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0479    2.5028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9704    2.9803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
 12 20  1  1  0  0  0
 14 21  1  6  0  0  0
 10 21  1  6  0  0  0
  8 22  1  6  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 17 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 17 29  1  1  0  0  0
 28 30  2  0  0  0  0
  9 31  1  1  0  0  0
 11 32  1  6  0  0  0
M  END
>  <Mol_ID> (3,423)
3429

>  <Formula> (3,423)
C24H30O6

>  <MolWeight> (3,423)
414.4914

>  <Cat> (3,423)
S1707

>  <Name> (3,423)
Eplerenone (CGP 30083)

>  <Synonyms> (3,423)
CGP 30083, SC-66110

>  <Target> (3,423)
Mineralocorticoid Receptor

>  <Form> (3,423)
free base

>  <CAS> (3,423)
107724-20-9

>  <URL> (3,423)
http://selleckchem.com/products/Eplerenone(Inspra).html

$$$$
Deferiprone.cdx
csChFnd80/04182514562D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  2  0  0  0  0
  2  8  1  0  0  0  0
  1  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <Mol_ID> (3,424)
3430

>  <Formula> (3,424)
C7H9NO2

>  <MolWeight> (3,424)
139.15186

>  <Cat> (3,424)
S4067

>  <Name> (3,424)
Deferiprone

>  <Synonyms> (3,424)
CP20

>  <Target> (3,424)
Others

>  <Form> (3,424)
Free Base

>  <CAS> (3,424)
30652-11-0

>  <URL> (3,424)
http://selleckchem.com/products/deferiprone.html

$$$$
SEROMYCIN (cycloserine).cdx
csChFnd80/04182514562D

  7  7  0  0  0  0  0  0  0  0999 V2000
    1.1326    3.5544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    1.3315    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5921    1.7626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  2  1  0  0  0  0
  6  7  1  6  0  0  0
M  END
>  <Mol_ID> (3,425)
3431

>  <Formula> (3,425)
C3H6N2O2

>  <MolWeight> (3,425)
102.09194

>  <Cat> (3,425)
S1998

>  <Name> (3,425)
D-Cycloserine

>  <Synonyms> (3,425)
RO-1-9213

>  <Target> (3,425)
Antibiotics,Selection Antibiotics for Transfected Cell

>  <Form> (3,425)
free base

>  <CAS> (3,425)
68-41-7

>  <URL> (3,425)
http://selleckchem.com/products/D-Cycloserine.html

$$$$
Sodium butyrate.cdx
csChFnd80/04182514562D

  7  5  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0024    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0664    0.7024    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
M  END
>  <Mol_ID> (3,426)
3432

>  <Formula> (3,426)
C4H7NaO2

>  <MolWeight> (3,426)
110.08695

>  <Cat> (3,426)
S1999

>  <Name> (3,426)
Sodium butyrate

>  <Synonyms> (3,426)
NaB, Butanoic acid sodium salt

>  <Target> (3,426)
Apoptosis related,Autophagy,HDAC

>  <Form> (3,426)
Sodium Salt

>  <CAS> (3,426)
156-54-7

>  <URL> (3,426)
http://selleckchem.com/products/Sodium-butyrate.html

$$$$
Fudosteine.cdx
csChFnd80/04182514562D

 11 10  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1024    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (3,427)
3433

>  <Formula> (3,427)
C6H13NO3S

>  <MolWeight> (3,427)
179.23732

>  <Cat> (3,427)
S2129

>  <Name> (3,427)
Fudosteine

>  <Synonyms> (3,427)
N/A

>  <Target> (3,427)
Others

>  <Form> (3,427)
free base

>  <CAS> (3,427)
13189-98-5

>  <URL> (3,427)
http://selleckchem.com/products/Fudosteine.html

$$$$
NEURONTIN (gabapentin).cdx
csChFnd80/04182514562D

 12 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (3,428)
3434

>  <Formula> (3,428)
C9H17NO2

>  <MolWeight> (3,428)
171.23678

>  <Cat> (3,428)
S2133

>  <Name> (3,428)
Gabapentin

>  <Synonyms> (3,428)
N/A

>  <Target> (3,428)
GABA Receptor

>  <Form> (3,428)
Free Base

>  <CAS> (3,428)
60142-96-3

>  <URL> (3,428)
http://selleckchem.com/products/Gabapentin(Neurontin).html

$$$$
Creatinine.cdx
csChFnd80/04182514562D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.4641    0.3903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    2.2229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    2.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2870    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6870    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  1  7  1  0  0  0  0
M  END
>  <Mol_ID> (3,429)
3435

>  <Formula> (3,429)
C4H7N3O

>  <MolWeight> (3,429)
113.11788

>  <Cat> (3,429)
S3102

>  <Name> (3,429)
Creatinine

>  <Synonyms> (3,429)
NSC13123

>  <Target> (3,429)
Others

>  <Form> (3,429)
free base

>  <CAS> (3,429)
60-27-5

>  <URL> (3,429)
http://selleckchem.com/products/creatinine.html

$$$$
Neratinib.cdx
csChFnd80/04182514562D

 40 43  0  0  0  0  0  0  0  0999 V2000
    7.2536    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    9.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    9.0903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    6.2951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2082    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.8976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    4.8951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3653    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5777    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5777    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3653    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
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  9 10  2  0  0  0  0
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  8 11  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 16 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
  7 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 29 31  1  0  0  0  0
 28 32  1  0  0  0  0
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 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
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 39 34  1  0  0  0  0
 11 40  3  0  0  0  0
M  END
>  <Mol_ID> (3,430)
3436

>  <Formula> (3,430)
C30H29ClN6O3

>  <MolWeight> (3,430)
557.04266

>  <Cat> (3,430)
S2150

>  <Name> (3,430)
Neratinib (HKI-272)

>  <Synonyms> (3,430)
N/A

>  <Target> (3,430)
EGFR,HER2

>  <Form> (3,430)
free base

>  <CAS> (3,430)
698387-09-6

>  <URL> (3,430)
http://selleckchem.com/products/Neratinib(HKI-272).html

$$$$
R 788.cdx
csChFnd80/04182514562D

 42 43  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2082    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3115    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9489    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,431)
3437

>  <Formula> (3,431)
C23H24FN6Na2O9P

>  <MolWeight> (3,431)
624.4231642

>  <Cat> (3,431)
S2206

>  <Name> (3,431)
Fostamatinib (R788) disodium

>  <Synonyms> (3,431)
Tamatinib Fosdium

>  <Target> (3,431)
Syk

>  <Form> (3,431)
Sodium Salt

>  <CAS> (3,431)
1025687-58-4

>  <URL> (3,431)
http://selleckchem.com/products/R788(Fostamatinib-disodium).html

$$$$
(-)-Huperzine A.cdx
csChFnd80/04182514562D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2889    4.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5014    4.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9014    4.9854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6513    2.9331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8637    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    4.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5637    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9637    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6637    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3266    7.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9743    6.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0614    5.7605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1637    2.4207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6637    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0637    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7637    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0637    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7613    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  9  1  0  0  0  0
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  3 13  1  6  0  0  0
  5 14  1  1  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 18  9  1  0  0  0  0
 16 19  2  0  0  0  0
M  END
>  <Mol_ID> (3,432)
3438

>  <Formula> (3,432)
C15H18N2O

>  <MolWeight> (3,432)
242.31622

>  <Cat> (3,432)
S2251

>  <Name> (3,432)
(-)-Huperzine A (HupA)

>  <Synonyms> (3,432)
N/A

>  <Target> (3,432)
AChR,GluR

>  <Form> (3,432)
Free Base

>  <CAS> (3,432)
102518-79-6

>  <URL> (3,432)
http://selleckchem.com/products/(-)-Huperzine-A.html

$$$$
Diosmin.cdx
csChFnd80/04182514562D

 43 47  0  0  0  0  0  0  0  0999 V2000
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 30 35  1  0  0  0  0
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 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
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 38 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <Mol_ID> (3,433)
3439

>  <Formula> (3,433)
C28H32O15

>  <MolWeight> (3,433)
608.54468

>  <Cat> (3,433)
S2292

>  <Name> (3,433)
Diosmin

>  <Synonyms> (3,433)
N/A

>  <Target> (3,433)
AhR

>  <Form> (3,433)
Free Base

>  <CAS> (3,433)
520-27-4

>  <URL> (3,433)
http://selleckchem.com/products/Diosmin.html

$$$$
Donepezil HCl.cdx
csChFnd80/04182514562D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.7927    1.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    1.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    3.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927    3.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1295    0.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2621    2.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0951    4.8041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,434)
3440

>  <Formula> (3,434)
C24H30ClNO3

>  <MolWeight> (3,434)
415.9529

>  <Cat> (3,434)
S2462

>  <Name> (3,434)
Donepezil HCl

>  <Synonyms> (3,434)
N/A

>  <Target> (3,434)
AChR

>  <Form> (3,434)
Hydrochloride

>  <CAS> (3,434)
120011-70-3

>  <URL> (3,434)
http://selleckchem.com/products/Donepezil-hydrochloride(Aricept).html

$$$$
Itraconazole.cdx
csChFnd80/04182514562D

 49 55  0  0  0  0  0  0  0  0999 V2000
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  7  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
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 17 20  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 20  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
  8 30  1  0  0  0  0
 31 30  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 31  1  0  0  0  0
 33 36  1  1  0  0  0
 33 37  1  6  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 37  1  0  0  0  0
 42 43  1  0  0  0  0
 40 44  1  0  0  0  0
 36 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 45  1  0  0  0  0
M  END
>  <Mol_ID> (3,435)
3441

>  <Formula> (3,435)
C35H38Cl2N8O4

>  <MolWeight> (3,435)
705.63342

>  <Cat> (3,435)
S2476

>  <Name> (3,435)
Itraconazole?(R 51211)

>  <Synonyms> (3,435)
R 51211

>  <Target> (3,435)
Autophagy,Fungal,Hedgehog/Smoothened,P450 (e.g. CYP17)

>  <Form> (3,435)
free base

>  <CAS> (3,435)
84625-61-6

>  <URL> (3,435)
http://selleckchem.com/products/Itraconazole(Sporanox).html

$$$$
Neostigmine bromide.cdx
csChFnd80/04182514562D

 17 16  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7122    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4429    0.6951    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  8 12  2  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (3,436)
3442

>  <Formula> (3,436)
C12H19BrN2O2

>  <MolWeight> (3,436)
303.19546

>  <Cat> (3,436)
S2490

>  <Name> (3,436)
Neostigmine Bromide

>  <Synonyms> (3,436)
N/A

>  <Target> (3,436)
AChR

>  <Form> (3,436)
Bromide

>  <CAS> (3,436)
114-80-7

>  <URL> (3,436)
http://selleckchem.com/products/Neostigmine-bromide(Prostigmin).html

$$$$
Salbutamol sulfate.cdx
csChFnd80/04182514562D

 22 21  0  0  0  0  0  0  0  0999 V2000
    6.0664    5.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    4.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    4.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    5.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    6.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    6.1683    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6415    5.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    7.5683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7122    6.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    5.4683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7122    3.3634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.1683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    5.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    6.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5757    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5757    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5757    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1757    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9757    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (3,437)
3443

>  <Formula> (3,437)
C13H23NO7S

>  <MolWeight> (3,437)
337.38922

>  <Cat> (3,437)
S2507

>  <Name> (3,437)
Salbutamol Sulfate

>  <Synonyms> (3,437)
Albuterol, Ventolin, Aerolin, Ventorlin, Asthalin, Asthavent

>  <Target> (3,437)
Adrenergic Receptor

>  <Form> (3,437)
Sulfate

>  <CAS> (3,437)
51022-70-9

>  <URL> (3,437)
http://selleckchem.com/products/Salbutamol-sulfate(Albuterol).html

$$$$
ly404039.cdx
csChFnd80/04182514562D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.3124    3.5473    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3124    2.1473    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6439    1.7146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4668    2.8473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6439    3.9799    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2816    5.3322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6339    4.9698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6439    0.3146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9962    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3586    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9862    2.3422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    0.7473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    4.9473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.8473    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4000    4.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.2721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1101    1.8573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  2  0  0  0  0
  3  8  1  6  0  0  0
  3  9  1  1  0  0  0
  2 12  1  1  0  0  0
  1 13  1  1  0  0  0
  1 14  1  0  0  0  0
 14  2  1  0  0  0  0
 14 15  1  1  0  0  0
 14 18  1  6  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (3,438)
3444

>  <Formula> (3,438)
C7H9NO6S

>  <MolWeight> (3,438)
235.21446

>  <Cat> (3,438)
S6001

>  <Name> (3,438)
pomaglumetad (LY404039)

>  <Synonyms> (3,438)
N/A

>  <Target> (3,438)
GluR

>  <Form> (3,438)
Free Base

>  <CAS> (3,438)
635318-11-5

>  <URL> (3,438)
http://selleckchem.com/products/LY2140023(LY404039).html

$$$$
Ketanserin.cdx
csChFnd80/04182514562D

 29 32  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.7951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7448    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7448    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9531    2.0976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 22  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (3,439)
3445

>  <Formula> (3,439)
C22H22FN3O3

>  <MolWeight> (3,439)
395.4267832

>  <Cat> (3,439)
S2232

>  <Name> (3,439)
Ketanserin

>  <Synonyms> (3,439)
R41468, Ketanserinum

>  <Target> (3,439)
5-HT Receptor

>  <Form> (3,439)
Free Base

>  <CAS> (3,439)
74050-98-9

>  <URL> (3,439)
http://selleckchem.com/products/Ketanserin-Vulketan-Gel.html

$$$$
LTX-315.cdx
csChFnd80/04182514562D

105112  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.5689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.2689    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    6.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.2689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.1689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.5689    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    7.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.5689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.6689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.6689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.2689    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9119    6.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.6689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7177    9.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0053   11.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7910   11.7340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7531   10.7945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3258    9.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2159   11.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2123   13.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9981   13.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7874   13.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.1689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.2689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.5689    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3368    5.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,440)
3446

>  <Formula> (3,440)
C78H106N18O9

>  <MolWeight> (3,440)
1439.79144

>  <Cat> (3,440)
S8199

>  <Name> (3,440)
Ruxotemitide (LTX 315)

>  <Synonyms> (3,440)
Oncopore

>  <Target> (3,440)
Bcl-2

>  <Form> (3,440)
free base

>  <CAS> (3,440)
1345407-05-7

>  <URL> (3,440)
http://selleckchem.com/products/ltx-315.html

$$$$
Eprodisate (disodium).cdx
csChFnd80/04182514562D

 13 10  0  0  0  0  0  0  0  0999 V2000
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   10.9375    0.5278    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
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    5.9325    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1449    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,441)
3447

>  <Formula> (3,441)
C3H6Na2O6S2

>  <MolWeight> (3,441)
248.18568

>  <Cat> (3,441)
S4567

>  <Name> (3,441)
Eprodisate disodium

>  <Synonyms> (3,441)
NC-503

>  <Target> (3,441)
Others

>  <Form> (3,441)
sodium

>  <CAS> (3,441)
36589-58-9

>  <URL> (3,441)
http://selleckchem.com/products/eprodisate-disodium.html

$$$$
S4575 Pralidoxime (chloride).cdx
csChFnd80/04182514562D

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  1  2  2  0  0  0  0
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M  END
>  <Mol_ID> (3,442)
3448

>  <Formula> (3,442)
C7H9ClN2O

>  <MolWeight> (3,442)
172.61216

>  <Cat> (3,442)
S4575

>  <Name> (3,442)
Pralidoxime chloride

>  <Synonyms> (3,442)
2-PAM (chloride)

>  <Target> (3,442)
AChR

>  <Form> (3,442)
chloride

>  <CAS> (3,442)
51-15-0

>  <URL> (3,442)
http://selleckchem.com/products/pralidoxime-chloride.html

$$$$
Sisomicin sulfate.cdx
csChFnd80/04182514562D

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    0.0000    9.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368   10.0884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   16.4832    9.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4832    8.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6956    7.5141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9080    8.2141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9080    9.6141    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.6956   10.3141    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.1205   10.3141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6956   11.7141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6956    6.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9080    5.4141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3329    9.6141    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.3329    8.2141    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.5454    7.5141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7578    8.2141    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.7578    9.6141    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.5454   10.3141    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.5454   11.7141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1205    7.5141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.9702    7.5141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.9702   10.3141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.1827    9.6141    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.1827    8.2141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.3951    7.5141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6075    8.2141    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   28.6075    9.6141    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.3951   10.3141    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.3951   11.7141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.6075    6.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0075    8.2141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.8200   10.3141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.0324    9.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9550    1.5572    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.9550    0.1621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9550    2.9524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5599    1.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3502    1.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4196    1.4681    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.4196    0.0729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4196    2.8632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0245    1.4681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8148    1.4681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0446    1.3951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0446    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0446    2.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6495    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4398    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2498    1.6220    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.2498    0.2269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2498    3.0172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8547    1.6220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6450    1.6220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8436    1.6949    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   23.8436    0.2998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8436    3.0901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4484    1.6949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2387    1.6949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  1  0  0  0
  6  8  1  1  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11  7  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 16 17  1  6  0  0  0
 12 18  1  6  0  0  0
 14 19  1  6  0  0  0
 15 20  1  1  0  0  0
 21 20  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 26 27  1  6  0  0  0
 24 28  1  6  0  0  0
 24 29  1  1  0  0  0
 25 30  1  1  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 32  1  0  0  0  0
 36 38  1  1  0  0  0
 37 39  1  1  0  0  0
 34 40  1  0  0  0  0
 40 41  1  0  0  0  0
 42 38  1  1  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 42  1  0  0  0  0
 47 48  1  6  0  0  0
 43 49  1  6  0  0  0
 45 50  1  6  0  0  0
 46 51  1  1  0  0  0
 52 51  1  6  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 52  1  0  0  0  0
 57 58  1  6  0  0  0
 55 59  1  6  0  0  0
 55 60  1  1  0  0  0
 56 61  1  1  0  0  0
 61 62  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
 63 66  2  0  0  0  0
 63 67  2  0  0  0  0
 68 69  1  0  0  0  0
 68 70  1  0  0  0  0
 68 71  2  0  0  0  0
 68 72  2  0  0  0  0
 73 74  1  0  0  0  0
 73 75  1  0  0  0  0
 73 76  2  0  0  0  0
 73 77  2  0  0  0  0
 78 79  1  0  0  0  0
 78 80  1  0  0  0  0
 78 81  2  0  0  0  0
 78 82  2  0  0  0  0
 83 84  1  0  0  0  0
 83 85  1  0  0  0  0
 83 86  2  0  0  0  0
 83 87  2  0  0  0  0
M  END
>  <Mol_ID> (3,443)
3449

>  <Formula> (3,443)
C38H84N10O34S5

>  <MolWeight> (3,443)
1385.44516

>  <Cat> (3,443)
S4540

>  <Name> (3,443)
Sisomicin sulfate

>  <Synonyms> (3,443)
N/A

>  <Target> (3,443)
Antibiotics

>  <Form> (3,443)
Sulfate

>  <CAS> (3,443)
53179-09-2

>  <URL> (3,443)
http://selleckchem.com/products/sisomicin-sulfate.html

$$$$
S4582 Eflornithine  hydrochloride  hydrate.cdx
csChFnd80/04182514562D

 14 11  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2794    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    4.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    3.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    5.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.8545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7497    3.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9497    5.4918    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.7043    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0256    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6923    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (3,444)
3450

>  <Formula> (3,444)
C6H15ClF2N2O3

>  <MolWeight> (3,444)
236.6447064

>  <Cat> (3,444)
S4582

>  <Name> (3,444)
Eflornithine (MDL-71782) hydrochloride hydrate

>  <Synonyms> (3,444)
Difluoromethylornithine hydrochloride hydrate, DFMO hydrochloride hydrate, RMI-71782 hydrochloride hydrate, ¦Á-difluoromethylornithine hydrochloride hydrate

>  <Target> (3,444)
Decarboxylase

>  <Form> (3,444)
hydrochloride hydrate

>  <CAS> (3,444)
96020-91-6

>  <URL> (3,444)
http://selleckchem.com/products/eflornithine-hydrochloride-hydrate.html

$$$$
S4605 Folic acid.cdx
csChFnd80/04182514562D

 32 34  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4871   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 10  2  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 24 22  1  1  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  2  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
>  <Mol_ID> (3,445)
3451

>  <Formula> (3,445)
C19H19N7O6

>  <MolWeight> (3,445)
441.39746

>  <Cat> (3,445)
S4605

>  <Name> (3,445)
Folic acid

>  <Synonyms> (3,445)
Folacin, Vitamin B9, Vitamin M, Pteroylglutamic acid, Folate

>  <Target> (3,445)
Vitamin

>  <Form> (3,445)
free base

>  <CAS> (3,445)
59-30-3

>  <URL> (3,445)
http://selleckchem.com/products/folic-acid.html

$$$$
S4606 Glutathione.cdx
csChFnd80/04182514562D

 20 19  0  0  0  0  0  0  0  0999 V2000
    9.6995    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  5 13  2  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 14 20  2  0  0  0  0
M  END
>  <Mol_ID> (3,446)
3452

>  <Formula> (3,446)
C10H17N3O6S

>  <MolWeight> (3,446)
307.32348

>  <Cat> (3,446)
S4606

>  <Name> (3,446)
Glutathione

>  <Synonyms> (3,446)
Isethion, Glutathion, Tathion, L-Glutathione reduced, GSH; ¦Ã-L-Glutamyl-L-cysteinyl-glycine

>  <Target> (3,446)
Glutathione

>  <Form> (3,446)
free base

>  <CAS> (3,446)
70-18-8

>  <URL> (3,446)
http://selleckchem.com/products/glutathione.html

$$$$
S4694 Alosetron Hydrochloride.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (3,447)
3453

>  <Formula> (3,447)
C17H19ClN4O

>  <MolWeight> (3,447)
330.81196

>  <Cat> (3,447)
S4694

>  <Name> (3,447)
Alosetron Hydrochloride

>  <Synonyms> (3,447)
GR 68755C, GR 68755, GR 68755X, Lotronex, GR-68755, GR68755

>  <Target> (3,447)
5-HT Receptor

>  <Form> (3,447)
hydrochloride

>  <CAS> (3,447)
122852-69-1

>  <URL> (3,447)
http://selleckchem.com/products/alosetron-hydrochloride.html

$$$$
S4654 Netupitant.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (3,448)
3454

>  <Formula> (3,448)
C30H32F6N4O

>  <MolWeight> (3,448)
578.5916992

>  <Cat> (3,448)
S4654

>  <Name> (3,448)
Netupitant

>  <Synonyms> (3,448)
CID6451149, CID 6451149, CID-6451149

>  <Target> (3,448)
Neurokinin Receptor

>  <Form> (3,448)
Free Base

>  <CAS> (3,448)
290297-26-6

>  <URL> (3,448)
http://selleckchem.com/products/netupitant.html

$$$$
S4671 Cefradine.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (3,449)
3455

>  <Formula> (3,449)
C16H19N3O4S

>  <MolWeight> (3,449)
349.40476

>  <Cat> (3,449)
S4671

>  <Name> (3,449)
Cefradine

>  <Synonyms> (3,449)
Cephradine, Sefril, Anspor, Cephradin, Velosef

>  <Target> (3,449)
Antibiotics

>  <Form> (3,449)
free base

>  <CAS> (3,449)
38821-53-3

>  <URL> (3,449)
http://selleckchem.com/products/cefradine.html

$$$$
Kanamycin sulfate.cdx
csChFnd80/04182514562D

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 13 35  1  6  0  0  0
 36 37  2  0  0  0  0
 36 38  2  0  0  0  0
 36 39  1  0  0  0  0
 36 40  1  0  0  0  0
M  END
>  <Mol_ID> (3,450)
3456

>  <Formula> (3,450)
C18H38N4O15S

>  <MolWeight> (3,450)
582.57712

>  <Cat> (3,450)
S2315

>  <Name> (3,450)
Kanamycin sulfate

>  <Synonyms> (3,450)
Kanamycin monosulfate, Ophtalmokalixan

>  <Target> (3,450)
Antibiotics,Antibiotics for Mammalian Cell Culture,Antibiotics for Plant Cell Culture,Selection Antibiotics for Transfected Cell

>  <Form> (3,450)
sulfate

>  <CAS> (3,450)
25389-94-0

>  <URL> (3,450)
http://selleckchem.com/products/Kanamycin-sulfate(Kantrex).html

$$$$
GS-9620.cdx
csChFnd80/04182514562D

 30 33  0  0  0  0  0  0  0  0999 V2000
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7660    5.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    6.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0028    7.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6334    7.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 12 16  2  0  0  0  0
 14 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 15  2  0  0  0  0
 17 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
  8 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30  8  1  0  0  0  0
M  END
>  <Mol_ID> (3,451)
3457

>  <Formula> (3,451)
C22H30N6O2

>  <MolWeight> (3,451)
410.5126

>  <Cat> (3,451)
S7221

>  <Name> (3,451)
Vesatolimod (GS-9620)

>  <Target> (3,451)
TLR

>  <Form> (3,451)
Free Base

>  <CAS> (3,451)
1228585-88-3

>  <URL> (3,451)
http://selleckchem.com/products/gs-9620.html

$$$$
S4702 Sarcosine.cdx
csChFnd80/04182514562D

  6  5  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
M  END
>  <Mol_ID> (3,452)
3458

>  <Formula> (3,452)
C3H7NO2

>  <MolWeight> (3,452)
89.09318

>  <Cat> (3,452)
S4702

>  <Name> (3,452)
Sarcosine

>  <Synonyms> (3,452)
N-methylglycine, Sarcosinic acid, Methylaminoacetic acid, Methylglycine

>  <Target> (3,452)
Amino acid transporter,GlyT,NMDAR

>  <Form> (3,452)
free base

>  <CAS> (3,452)
107-97-1

>  <URL> (3,452)
http://selleckchem.com/products/sarcosine.html

$$$$
Voreloxin  SNS-595.cdx
csChFnd80/04182514562D

 29 31  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7699    6.4229    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5047    6.4229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7660    3.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    4.6710    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0028    5.8834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6334    5.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5722    7.1624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0951    4.5246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9646    7.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9180    5.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7831    1.2138    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 13  2  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 11 23  2  0  0  0  0
 11 24  1  0  0  0  0
 21 25  1  6  0  0  0
 20 26  1  1  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (3,453)
3459

>  <Formula> (3,453)
C18H20ClN5O4S

>  <MolWeight> (3,453)
437.9005

>  <Cat> (3,453)
S7518

>  <Name> (3,453)
Voreloxin (SNS-595) hydrochloride

>  <Synonyms> (3,453)
Vosaroxin

>  <Target> (3,453)
Topoisomerase

>  <Form> (3,453)
hydrochloride

>  <CAS> (3,453)
175519-16-1

>  <URL> (3,453)
http://selleckchem.com/products/voreloxin-sns-595.html

$$$$
AMD3465.cdx
csChFnd80/04182514562D

 36 32  0  0  0  0  0  0  0  0999 V2000
    4.8798    2.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8798    1.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6674    0.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4550    1.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4550    2.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6674    3.6377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0923    3.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3047    2.9377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5171    3.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7296    2.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9420    3.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1544    2.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1544    1.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9420    0.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7296    1.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3669    0.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5793    1.5377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1667    2.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3753    4.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1640    5.4166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3764    6.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7725    6.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0569    5.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0468    4.7017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4406    3.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2319    1.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4433    0.8046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2309    0.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8348    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5693    0.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4445   24.7744    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   24.7744    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   14.5833   15.0522    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.8611   15.0522    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   24.3056   15.0522    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   24.7744    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
  1  7  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 17 30  1  0  0  0  0
 16 17  1  0  0  0  0
 13 16  1  0  0  0  0
  9 10  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (3,454)
3460

>  <Formula> (3,454)
C24H44Br6N6

>  <MolWeight> (3,454)
896.07036

>  <Cat> (3,454)
S2879

>  <Name> (3,454)
AMD3465 hexahydrobromide

>  <Synonyms> (3,454)
N/A

>  <Target> (3,454)
CXCR

>  <Form> (3,454)
HBr

>  <CAS> (3,454)
185991-07-5, 185991-24-6 (free base)

>  <URL> (3,454)
http://selleckchem.com/products/amd3465.html

$$$$
DAPTA.cdx
csChFnd80/04182514562D

 64 64  0  0  0  0  0  0  0  0999 V2000
   23.0363    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.0363    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    7.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4517    5.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.6114    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.4609    8.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6641    6.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.8860    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6651    7.7203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8860    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0985    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.8860    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,455)
3461

>  <Formula> (3,455)
C35H56N10O15

>  <MolWeight> (3,455)
856.87714

>  <Cat> (3,455)
S8501

>  <Name> (3,455)
Adaptavir (DAPTA)

>  <Synonyms> (3,455)
D-Ala-peptide T-amide, peptide T

>  <Target> (3,455)
CCR

>  <Form> (3,455)
free base

>  <CAS> (3,455)
106362-34-9

>  <URL> (3,455)
http://selleckchem.com/products/dapta.html

$$$$
AUNP-12.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (3,456)
3462

>  <Formula> (3,456)
C142H226N40O48

>  <MolWeight> (3,456)
3261.55304

>  <Cat> (3,456)
S8549

>  <Name> (3,456)
AUNP-12

>  <Synonyms> (3,456)
Aur-012, Aurigene-012, Aurigene NP-12

>  <Target> (3,456)
PD-1/PD-L1

>  <Form> (3,456)
free base

>  <CAS> (3,456)
1353563-85-5

>  <URL> (3,456)
http://selleckchem.com/products/aunp-12.html

$$$$
TAK-659.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (3,457)
3463

>  <Formula> (3,457)
C17H22ClFN6O

>  <MolWeight> (3,457)
380.8475832

>  <Cat> (3,457)
S8442

>  <Name> (3,457)
TAK-659

>  <Synonyms> (3,457)
N/A

>  <Target> (3,457)
FLT3,Syk

>  <Form> (3,457)
hydrochloride

>  <CAS> (3,457)
1952251-28-3

>  <URL> (3,457)
http://selleckchem.com/products/tak-659.html

$$$$
ATN-161.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (3,458)
3464

>  <Formula> (3,458)
C23H35N9O8S

>  <MolWeight> (3,458)
597.6445

>  <Cat> (3,458)
S8454

>  <Name> (3,458)
ATN-161 (Ac-PHSCN-NH2)

>  <Synonyms> (3,458)
N/A

>  <Target> (3,458)
Integrin

>  <Form> (3,458)
free base

>  <CAS> (3,458)
262438-43-7

>  <URL> (3,458)
http://selleckchem.com/products/atn-161.html

$$$$
S3650 Penicillin V potassium salt.cdx
csChFnd80/04182514562D

 26 27  0  0  0  0  0  0  0  0999 V2000
    9.4711    2.8060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,459)
3465

>  <Formula> (3,459)
C16H17KN2O5S

>  <MolWeight> (3,459)
388.47988

>  <Cat> (3,459)
S3650

>  <Name> (3,459)
Penicillin V potassium salt

>  <Synonyms> (3,459)
Phenoxymethylpenicillin potassium salt

>  <Target> (3,459)
Antibiotics,Bacterial

>  <Form> (3,459)
potassium salt

>  <CAS> (3,459)
132-98-9

>  <URL> (3,459)
http://selleckchem.com/products/penicillin-v-potassium-salt.html

$$$$
Chondroitin sulfate.cdx
csChFnd80/04182514562D

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A   33
n
M  END
>  <Mol_ID> (3,460)
3466

>  <Formula> (3,460)
C16H27NO14RS

>  <MolWeight> (3,460)
489.44888

>  <Cat> (3,460)
S2416

>  <Name> (3,460)
Chondroitin sulfate

>  <Synonyms> (3,460)
N/A

>  <Target> (3,460)
NF-¦ÊB

>  <Form> (3,460)
sulfate

>  <CAS> (3,460)
9007-28-7

>  <URL> (3,460)
http://selleckchem.com/products/chondroitin-sulfate.html

$$$$
S3667 Imipenem.cdx
csChFnd80/04182514562D

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  2  3  2  0  0  0  0
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M  END
>  <Mol_ID> (3,461)
3467

>  <Formula> (3,461)
C12H19N3O5S

>  <MolWeight> (3,461)
317.36136

>  <Cat> (3,461)
S3667

>  <Name> (3,461)
Imipenem

>  <Synonyms> (3,461)
N/A

>  <Target> (3,461)
¦Â-lactamase

>  <Form> (3,461)
hydrate

>  <CAS> (3,461)
74431-23-5

>  <URL> (3,461)
http://selleckchem.com/products/imipenem.html

$$$$
S3649 Ceftazidime.cdx
csChFnd80/04182514562D

 37 40  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,462)
3468

>  <Formula> (3,462)
C22H22N6O7S2

>  <MolWeight> (3,462)
546.57608

>  <Cat> (3,462)
S3649

>  <Name> (3,462)
Ceftazidime

>  <Synonyms> (3,462)
GR20263

>  <Target> (3,462)
Anti-infection,Selection Antibiotics for Transfected Cell

>  <Form> (3,462)
inner salt

>  <CAS> (3,462)
72558-82-8

>  <URL> (3,462)
http://selleckchem.com/products/ceftazidime.html

$$$$
S3662 Pirenzepine (dihydrochloride).cdx
csChFnd80/04182514562D

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    8.4812    6.9519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0270    5.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,463)
3469

>  <Formula> (3,463)
C19H23Cl2N5O2

>  <MolWeight> (3,463)
424.32422

>  <Cat> (3,463)
S3662

>  <Name> (3,463)
Pirenzepine dihydrochloride

>  <Synonyms> (3,463)
N/A

>  <Target> (3,463)
AChR

>  <Form> (3,463)
dihydrochloride

>  <CAS> (3,463)
29868-97-1

>  <URL> (3,463)
http://selleckchem.com/products/pirenzepine-dihydrochloride.html

$$$$
S3737 Cangrelor Tetrasodium.cdx
csChFnd80/04182514562D

 48 50  0  0  0  0  0  0  0  0999 V2000
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 45 46  1  0  0  0  0
M  CFW  16 BOND_GSTEREO 5
M  CFW  17 BOND_GSTEREO 5
M  END
>  <Mol_ID> (3,464)
3470

>  <Formula> (3,464)
C17H21Cl2F3N5Na4O12P3S2

>  <MolWeight> (3,464)
864.2865126

>  <Cat> (3,464)
S3737

>  <Name> (3,464)
Cangrelor Tetrasodium

>  <Synonyms> (3,464)
AR-C69931MX

>  <Target> (3,464)
P2 Receptor

>  <Form> (3,464)
tetrasodium salt

>  <CAS> (3,464)
163706-36-3

>  <URL> (3,464)
http://selleckchem.com/products/cangrelor-tetrasodium.html

$$$$
S3721 Bilastine.cdx
csChFnd80/04182514562D

 34 37  0  0  0  0  0  0  0  0999 V2000
    4.5408    2.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7678    1.4543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7590    3.6934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4088    3.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4088    1.8647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4626    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7461    2.5864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9408    2.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0722    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6419    3.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6396    1.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3674    2.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3674    0.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0519    1.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0489    3.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2116    5.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1579    2.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2626    1.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9577    0.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9579    2.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8526    1.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    3.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2193    1.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0378    6.6134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5852    5.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4115    6.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0192    1.8707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8641    8.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8626    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4626    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4626    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5626    0.1876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5626    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  8  1  1  0  0  0  0
  5  2  1  0  0  0  0
  4  3  1  0  0  0  0
 16  3  1  0  0  0  0
 22  4  1  0  0  0  0
  5  4  2  0  0  0  0
 23  5  1  0  0  0  0
  6  9  1  0  0  0  0
  7 14  1  0  0  0  0
 17  7  1  0  0  0  0
  7 15  1  0  0  0  0
 10  8  1  0  0  0  0
 11  8  1  0  0  0  0
  9 13  1  0  0  0  0
  9 12  2  0  0  0  0
 15 10  1  0  0  0  0
 14 11  1  0  0  0  0
 12 20  1  0  0  0  0
 13 19  2  0  0  0  0
 25 16  1  0  0  0  0
 21 17  1  0  0  0  0
 18 21  1  0  0  0  0
 19 18  1  0  0  0  0
 20 18  2  0  0  0  0
 27 22  2  0  0  0  0
 28 23  2  0  0  0  0
 24 25  1  0  0  0  0
 26 24  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
 30 33  2  0  0  0  0
 30 34  1  0  0  0  0
M  END
>  <Mol_ID> (3,465)
3471

>  <Formula> (3,465)
C28H37N3O3

>  <MolWeight> (3,465)
463.61168

>  <Cat> (3,465)
S3721

>  <Name> (3,465)
Bilastine

>  <Synonyms> (3,465)
N/A

>  <Target> (3,465)
Histamine Receptor

>  <Form> (3,465)
free base

>  <CAS> (3,465)
202189-78-4

>  <URL> (3,465)
http://selleckchem.com/products/bilastine.html

$$$$
S3748 Acamprosate Calcium.cdx
csChFnd80/04182514562D

 12 10  0  0  0  0  0  0  0  0999 V2000
    7.2632    1.3510    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0504    2.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4523    0.7088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4523    2.0503    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8279    1.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6149    2.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4068    1.3510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1701    2.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1701    3.4581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0140    1.2993    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
A   12
?0.5Ca2+?
M  END
>  <Mol_ID> (3,466)
3472

>  <Formula> (3,466)
C5H10NO4RS-

>  <MolWeight> (3,466)
180.2022

>  <Cat> (3,466)
S3748

>  <Name> (3,466)
Acamprosate Calcium

>  <Synonyms> (3,466)
N-Acetylhomotaurine Calcium, calcium acetylhomotaurinate,N-acetylhomotaurinate

>  <Target> (3,466)
GABA Receptor

>  <Form> (3,466)
calcium salt

>  <CAS> (3,466)
77337-73-6

>  <URL> (3,466)
http://selleckchem.com/products/acamprosate-calcium.html

$$$$
S3749 Calcium gluconate.cdx
csChFnd80/04182514562D

 28 24  0  0  0  0  0  0  0  0999 V2000
    8.4870    8.1521    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.2746    7.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.1521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    6.0521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.4521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    9.5521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.1521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    6.0521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.4521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    9.5521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.0521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5600    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.3475    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1351    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3475    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9227    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1351    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7102    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9227    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4978    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7102    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2854    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4978    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0729    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524    4.5549    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
   13.1607    4.4820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  1  0  0  0
  5  7  1  0  0  0  0
  5  8  1  1  0  0  0
  7  9  1  0  0  0  0
  7 10  1  1  0  0  0
  9 11  1  0  0  0  0
  9 12  1  6  0  0  0
 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  1  0  0  0
 18 20  1  0  0  0  0
 18 21  1  1  0  0  0
 20 22  1  0  0  0  0
 20 23  1  1  0  0  0
 22 24  1  0  0  0  0
 22 25  1  6  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (3,467)
3473

>  <Formula> (3,467)
C12H24CaO15

>  <MolWeight> (3,467)
448.38796

>  <Cat> (3,467)
S3749

>  <Name> (3,467)
Calcium gluconate monohydrate

>  <Synonyms> (3,467)
Calcarea gluconica, Calcium gluconate anhydrous, Calcium D-gluconate, Calciofon, Glucobiogen

>  <Target> (3,467)
Others

>  <Form> (3,467)
monohydrate

>  <CAS> (3,467)
66905-23-5

>  <URL> (3,467)
http://selleckchem.com/products/calcium-gluconate.html

$$$$
S3793 Phytic acid.cdx
csChFnd80/04182514562D

 36 36  0  0  0  0  0  0  0  0999 V2000
    8.1578    6.0510    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.4579    4.8385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8578    7.2634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3703    5.3510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9454    6.7510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0578    4.8385    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3813    3.6649    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3726    6.0360    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9949    3.6406    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0813    2.4524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9919    6.0329    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0726    7.2484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    4.8583    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2949    2.4282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4886    2.4524    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9124    4.8583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9968    1.2124    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.4886    1.0567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4886    3.8567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8875    7.2453    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.6718    9.6748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5834    9.1618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1585    7.7618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    3.6466    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.7863    0.5136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6968    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2112    1.9136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875    7.2453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8875    8.6427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8875    5.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5128    2.4341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.9468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  6  2  1  1  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  6  0  0  0
  8 11  1  0  0  0  0
  8 12  1  1  0  0  0
  9 13  1  0  0  0  0
  9 14  1  1  0  0  0
 10 15  1  0  0  0  0
 11 16  1  1  0  0  0
 11 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  6  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  2  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  2  0  0  0  0
 18 27  1  0  0  0  0
 19 28  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  2  0  0  0  0
 23 31  1  0  0  0  0
 23 32  1  0  0  0  0
 23 33  2  0  0  0  0
 27 34  1  0  0  0  0
 27 35  1  0  0  0  0
 27 36  2  0  0  0  0
M  END
>  <Mol_ID> (3,468)
3474

>  <Formula> (3,468)
C6H18O24P6

>  <MolWeight> (3,468)
660.035286

>  <Cat> (3,468)
S3793

>  <Name> (3,468)
Phytic acid

>  <Synonyms> (3,468)
Inositol polyphosphate, Inositol hexakisphosphate

>  <Target> (3,468)
Xanthine Oxidase

>  <Form> (3,468)
free base

>  <CAS> (3,468)
83-86-3

>  <URL> (3,468)
http://selleckchem.com/products/phytic-acid.html

$$$$
S3798 L-Citrulline.cdx
csChFnd80/04182514562D

 12 11  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  1  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (3,469)
3475

>  <Formula> (3,469)
C6H13N3O3

>  <MolWeight> (3,469)
175.18572

>  <Cat> (3,469)
S3798

>  <Name> (3,469)
L-Citrulline

>  <Synonyms> (3,469)
N/A

>  <Target> (3,469)
Others

>  <Form> (3,469)
free base

>  <CAS> (3,469)
372-75-8

>  <URL> (3,469)
http://selleckchem.com/products/l-citrulline.html

$$$$
S3852 L-Theanine.cdx
csChFnd80/04182514562D

 12 11  0  0  0  0  0  0  0  0999 V2000
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  1  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (3,470)
3476

>  <Formula> (3,470)
C7H14N2O3

>  <MolWeight> (3,470)
174.19766

>  <Cat> (3,470)
S3852

>  <Name> (3,470)
L-Theanine

>  <Synonyms> (3,470)
N/A

>  <Target> (3,470)
Others

>  <Form> (3,470)
free base

>  <CAS> (3,470)
3081-61-6

>  <URL> (3,470)
http://selleckchem.com/products/l-theanine.html

$$$$
S5131 Homotaurine.cdx
csChFnd80/04182514562D

  8  7  0  0  0  0  0  0  0  0999 V2000
    3.6373    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (3,471)
3477

>  <Formula> (3,471)
C3H9NO3S

>  <MolWeight> (3,471)
139.17346

>  <Cat> (3,471)
S5131

>  <Name> (3,471)
Homotaurine

>  <Synonyms> (3,471)
Tramiprosate, Alzhemed, 3-Amino-1-propanesulfonic acid

>  <Target> (3,471)
GABA Receptor

>  <Form> (3,471)
free base

>  <CAS> (3,471)
3687-18-1

>  <URL> (3,471)
http://selleckchem.com/products/homotaurine.html

$$$$
S5136 Calcium folinate.cdx
csChFnd80/04182514562D

 36 37  0  0  0  0  0  0  0  0999 V2000
   17.6717    1.7626    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    3.6577    7.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8747    6.3010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6577    8.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4341    6.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0854    7.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8747    4.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8577    9.0920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237    9.1117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2042    7.0072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4341    4.9321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0854    8.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2948    6.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0971    4.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1952    8.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5095    7.0031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7216    6.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9559    7.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7216    4.9314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1579    6.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9500    4.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1579    4.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3690    4.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5810    4.9248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3690    2.8233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7944    4.2242    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9583    4.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7569    2.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1937    4.2115    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.9583    6.2969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5603    2.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5538    0.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7585    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.3408    0.0511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6618    4.2113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 14  2  0  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 27 25  1  6  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 35  2  0  0  0  0
 33 34  1  0  0  0  0
  7 36  1  0  0  0  0
  6 13  1  0  0  0  0
M  END
>  <Mol_ID> (3,472)
3478

>  <Formula> (3,472)
C20H21CaN7O7

>  <MolWeight> (3,472)
511.50144

>  <Cat> (3,472)
S5136

>  <Name> (3,472)
Calcium folinate

>  <Synonyms> (3,472)
Leucovorin calcium, Folinic acid calcium salt, Wellcovorin

>  <Target> (3,472)
DHFR

>  <Form> (3,472)
calcium salt

>  <CAS> (3,472)
1492-18-8

>  <URL> (3,472)
http://selleckchem.com/products/calcium-folinate.html

$$$$
S4770 Creatine phosphate disodium salt.cdx
csChFnd80/04182514562D

 15 12  0  0  0  0  0  0  0  0999 V2000
    7.1740    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3865    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5989    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8113    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5989    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9616    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1740    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9616    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7492    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5367    2.1000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.8367    0.8876    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3243    2.8000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.2367    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4375    0.9252    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8210    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
M  END
>  <Mol_ID> (3,473)
3479

>  <Formula> (3,473)
C4H8N3Na2O5P

>  <MolWeight> (3,473)
255.076721

>  <Cat> (3,473)
S4770

>  <Name> (3,473)
Creatine phosphate disodium salt

>  <Synonyms> (3,473)
Phosphocreatine disodium salt

>  <Target> (3,473)
Others

>  <Form> (3,473)
disodium salt

>  <CAS> (3,473)
922-32-7

>  <URL> (3,473)
http://selleckchem.com/products/creatine-phosphate-disodium-salt.html

$$$$
S5116 Bilibubin.cdx
csChFnd80/04182514562D

 43 46  0  0  0  0  0  0  0  0999 V2000
    2.5277    6.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8981    4.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0390    3.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2017    4.1827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8333    2.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6400    3.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    2.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3522    1.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2580    1.9358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1090    7.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6423    8.9736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3674    9.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8605    9.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4842    7.5817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4215    8.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   10.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0671    8.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0306    8.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7600   11.3696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3428    9.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2017    7.5552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2831    8.4707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6504   10.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5690    7.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6760    8.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9826   11.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2927   12.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6151   13.0824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2526   13.6299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1291    5.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7285    4.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5783    3.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4083    4.1647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7946    2.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9779    3.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4436    2.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2360    1.0387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3312    1.9145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3129    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4804   12.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1525   13.1851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5285   13.6694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
 11  1  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
 16 11  2  0  0  0  0
 15 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 20 41  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 25  2  0  0  0  0
 24 27  1  0  0  0  0
 25 31  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  2  0  0  0  0
 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
 35 38  1  0  0  0  0
 35 37  1  0  0  0  0
 37 39  2  0  0  0  0
 38 40  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
M  END
>  <Mol_ID> (3,474)
3480

>  <Formula> (3,474)
C33H36N4O6

>  <MolWeight> (3,474)
584.66214

>  <Cat> (3,474)
S5116

>  <Name> (3,474)
Bilibubin

>  <Synonyms> (3,474)
Bilirubin

>  <Target> (3,474)
Others

>  <Form> (3,474)
free base

>  <CAS> (3,474)
635-65-4

>  <URL> (3,474)
http://selleckchem.com/products/bilibubin.html

$$$$
S4930 Cetilistat.cdx
csChFnd80/04182514562D

 29 30  0  0  0  0  0  0  0  0999 V2000
    6.0564    2.1012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8440    1.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6328    2.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0564    3.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434    4.2081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6328    3.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4221    1.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8440    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4212    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2683    4.2075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    2.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2112    3.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4836    3.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6946    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8453    5.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0578    6.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1199    4.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5448    4.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5448    5.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3324    6.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9075    6.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1200    5.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4827    6.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6951    5.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9078    3.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2702    5.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3325    3.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    6.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  3  2  1  0  0  0  0
  8  2  2  0  0  0  0
  6  3  2  0  0  0  0
  7  3  1  0  0  0  0
  5  4  2  0  0  0  0
 10  4  1  0  0  0  0
  6  5  1  0  0  0  0
  9  6  1  0  0  0  0
 11  7  2  0  0  0  0
  9 12  2  0  0  0  0
 13 10  1  0  0  0  0
 12 11  1  0  0  0  0
 14 11  1  0  0  0  0
 15 13  1  0  0  0  0
 26 15  1  0  0  0  0
 16 17  1  0  0  0  0
 29 16  1  0  0  0  0
 17 27  1  0  0  0  0
 18 26  1  0  0  0  0
 28 18  1  0  0  0  0
 19 28  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 23 21  1  0  0  0  0
 22 23  1  0  0  0  0
 25 22  1  0  0  0  0
 24 25  1  0  0  0  0
 27 24  1  0  0  0  0
M  END
>  <Mol_ID> (3,475)
3481

>  <Formula> (3,475)
C25H39NO3

>  <MolWeight> (3,475)
401.58206

>  <Cat> (3,475)
S4930

>  <Name> (3,475)
Cetilistat

>  <Synonyms> (3,475)
ATL962

>  <Target> (3,475)
Lipase

>  <Form> (3,475)
free base

>  <CAS> (3,475)
282526-98-1

>  <URL> (3,475)
http://selleckchem.com/products/cetilistat.html

$$$$
S5220 D-Pantethine.cdx
csChFnd80/04182514562D

 36 35  0  0  0  0  0  0  0  0999 V2000
   26.3487    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.1363    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5611    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3487    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9238    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.1363    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.2611    0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7736    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8611    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7114    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6611    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4990    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2865    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0741    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2865    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6492    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4368    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.2244    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.0119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5870    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8876    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  1  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 31 35  1  0  0  0  0
 33 36  1  0  0  0  0
M  END
>  <Mol_ID> (3,476)
3482

>  <Formula> (3,476)
C22H42N4O8S2

>  <MolWeight> (3,476)
554.72088

>  <Cat> (3,476)
S5220

>  <Name> (3,476)
D-Pantethine

>  <Synonyms> (3,476)
Bis-pantethine, Pantetina, Pantomin, Pantosin

>  <Target> (3,476)
Vitamin

>  <Form> (3,476)
free base

>  <CAS> (3,476)
16816-67-4

>  <URL> (3,476)
http://selleckchem.com/products/d-pantethine.html

$$$$
S4827 Manganese chloride.cdx
csChFnd80/04182514562D

  3  2  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7000    0.0000 Mn  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
M  END
>  <Mol_ID> (3,477)
3483

>  <Formula> (3,477)
Cl2Mn

>  <MolWeight> (3,477)
125.844049

>  <Cat> (3,477)
S4827

>  <Name> (3,477)
Manganese chloride

>  <Synonyms> (3,477)
N/A

>  <Target> (3,477)
Others

>  <Form> (3,477)
free base

>  <CAS> (3,477)
7773-01-5

>  <URL> (3,477)
http://selleckchem.com/products/manganese-chloride.html

$$$$
S4972 Choline Glycerophosphate.cdx
csChFnd80/04182514562D

 16 15  0  0  0  0  0  0  0  0999 V2000
    6.0541    1.0518    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    7.1558    1.8806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9380    1.8872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0976    0.0097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9765    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.4494    1.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6313    1.3738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5752    2.1877    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5145    2.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8738    1.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3898    3.5840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140    1.6866    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.9945    2.4947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3507    2.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8582    0.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  6  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (3,478)
3484

>  <Formula> (3,478)
C8H20NO6P

>  <MolWeight> (3,478)
257.221261

>  <Cat> (3,478)
S4972

>  <Name> (3,478)
Choline Glycerophosphate

>  <Synonyms> (3,478)
Glycerophosphorylcholine

>  <Target> (3,478)
Others

>  <Form> (3,478)
Free Base

>  <CAS> (3,478)
28319-77-9

>  <URL> (3,478)
http://selleckchem.com/products/choline-glycerophosphate.html

$$$$
S5097 Methotrexate disodium.cdx
csChFnd80/04182514562D

 35 35  0  0  0  0  0  0  0  0999 V2000
   21.7944    4.8951    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   18.2073    7.0895    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   15.7940    6.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5816    4.2059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7940    4.9059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0065    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2189    4.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4313    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4313    2.8059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6438    4.9059    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.5816    7.0059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0065    7.0059    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.3692    4.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1567    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1567    2.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9401    2.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    2.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    4.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383    4.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3692    6.3059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5075    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5075    0.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2933    2.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    0.0227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194    0.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194    2.1181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297    2.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6518    2.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8647    2.8115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0817    2.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0817    0.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8613    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392    0.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297    4.2201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  5  3  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  3 11  2  0  0  0  0
  3 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 13 20  2  0  0  0  0
 21 22  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 24 33  2  0  0  0  0
 28 33  1  0  0  0  0
 27 34  1  0  0  0  0
 25 35  1  0  0  0  0
 23 30  1  0  0  0  0
 21 23  1  0  0  0  0
 17 21  1  0  0  0  0
  4 13  1  0  0  0  0
M  END
>  <Mol_ID> (3,479)
3485

>  <Formula> (3,479)
C20H20N8Na2O5

>  <MolWeight> (3,479)
498.40294

>  <Cat> (3,479)
S5097

>  <Name> (3,479)
Methotrexate disodium

>  <Synonyms> (3,479)
N/A

>  <Target> (3,479)
Dehydrogenase,DHFR

>  <Form> (3,479)
disodium salt

>  <CAS> (3,479)
7413-34-5

>  <URL> (3,479)
http://selleckchem.com/products/methotrexate-disodium.html

$$$$
S5232 Alectinib hydrochloride.cdx
csChFnd80/04182514562D

 37 41  0  0  0  0  0  0  0  0999 V2000
   13.4556    5.2894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    4.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    5.5567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    4.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    3.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    2.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    3.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4556    3.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0249    1.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4173    1.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2401    2.7314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6708    4.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2785    4.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    3.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    4.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.5567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6325    2.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0248    2.4389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    1.3567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    5.5567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    4.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    5.5567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    6.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    7.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    6.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    9.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    9.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    7.6567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    6.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8116    6.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0118    6.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    2.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    3.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8698    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
  1 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
  4 17  2  0  0  0  0
  5 14  2  0  0  0  0
 18 19  3  0  0  0  0
 11 18  1  0  0  0  0
  6 20  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 27 32  1  0  0  0  0
 24 30  1  0  0  0  0
 16 21  1  0  0  0  0
  3 33  1  0  0  0  0
  3 34  1  0  0  0  0
 35 36  1  0  0  0  0
 15 35  1  0  0  0  0
M  END
>  <Mol_ID> (3,480)
3486

>  <Formula> (3,480)
C30H35ClN4O2

>  <MolWeight> (3,480)
519.0775

>  <Cat> (3,480)
S5232

>  <Name> (3,480)
Alectinib (CH5424802) hydrochloride

>  <Synonyms> (3,480)
AF802, RO5424802, RG-7853

>  <Target> (3,480)
ALK

>  <Form> (3,480)
hydrochloride

>  <CAS> (3,480)
1256589-74-8

>  <URL> (3,480)
http://selleckchem.com/products/alectinib-hydrochloride.html

$$$$
S5048 Fosfomycin Disodium.cdx
csChFnd80/04182514562D

 10  8  0  0  0  0  0  0  0  0999 V2000
    3.8045    1.8981    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.6090    1.2191    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9938    3.0371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8744    2.8034    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.7948    0.9394    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2083    1.2053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9204    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1465    2.8314    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    6.1954    0.9099    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  1  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (3,481)
3487

>  <Formula> (3,481)
C3H5Na2O4P

>  <MolWeight> (3,481)
182.022701

>  <Cat> (3,481)
S5048

>  <Name> (3,481)
Fosfomycin Disodium

>  <Synonyms> (3,481)
Phosphonemycin Disodium

>  <Target> (3,481)
Antibiotics,Bacterial

>  <Form> (3,481)
sodium

>  <CAS> (3,481)
26016-99-9

>  <URL> (3,481)
http://selleckchem.com/products/fosfomycin-disodium.html

$$$$
S5226 L-carnosine.cdx
csChFnd80/04182514562D

 16 16  0  0  0  0  0  0  0  0999 V2000
    6.0622    3.7721    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    2.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.4721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.7721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.8721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5564    2.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4288    0.2876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.3721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4957    1.2142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7990    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (3,482)
3488

>  <Formula> (3,482)
C9H14N4O3

>  <MolWeight> (3,482)
226.23246

>  <Cat> (3,482)
S5226

>  <Name> (3,482)
L-carnosine

>  <Synonyms> (3,482)
Karnozin

>  <Target> (3,482)
Others

>  <Form> (3,482)
free base

>  <CAS> (3,482)
305-84-0

>  <URL> (3,482)
http://selleckchem.com/products/l-carnosine.html

$$$$
S5252 Ozagrel sodium.cdx
csChFnd80/04182514562D

 18 18  0  0  0  0  0  0  0  0999 V2000
   13.4074    2.1106    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   10.7002    2.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4889    2.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2753    2.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6980    4.2115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9137    2.1134    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.0640    2.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0662    0.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8549    0.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6414    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6391    2.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8505    2.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4300    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0679    2.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6981    2.3791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9384    0.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2165    0.6981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 14 18  1  0  0  0  0
 13 18  1  0  0  0  0
 10 13  1  0  0  0  0
  4  7  1  0  0  0  0
M  END
>  <Mol_ID> (3,483)
3489

>  <Formula> (3,483)
C13H11N2NaO2

>  <MolWeight> (3,483)
250.22841

>  <Cat> (3,483)
S5252

>  <Name> (3,483)
Ozagrel sodium

>  <Synonyms> (3,483)
KCT-0809, Cataclot, Xanbo

>  <Target> (3,483)
P450 (e.g. CYP17),Prostaglandin Receptor

>  <Form> (3,483)
sodium

>  <CAS> (3,483)
189224-26-8

>  <URL> (3,483)
http://selleckchem.com/products/ozagrel-sodium.html

$$$$
S5098 Gefitinib hydrochloride.cdx
csChFnd80/04182514562D

 32 34  0  0  0  0  0  0  0  0999 V2000
   10.9179    4.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1553    4.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9179    6.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6978    4.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1553    2.7802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3793    4.8885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6935    7.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1579    7.0386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4783    4.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3677    2.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3793    6.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4881    6.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2676    4.1969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5630    2.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3677    0.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2859    7.0277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0378    4.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7527    2.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5681    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0703    6.3258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8321    4.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7527    0.7121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9671    2.7845    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6142    4.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9721    0.0081    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4023    4.2142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4023    2.8312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2021    4.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2060    2.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0146    2.8285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8956    1.3920    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 11  2  0  0  0  0
  9 13  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 19 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (3,484)
3490

>  <Formula> (3,484)
C22H25Cl2FN4O3

>  <MolWeight> (3,484)
483.3633032

>  <Cat> (3,484)
S5098

>  <Name> (3,484)
Gefitinib hydrochloride

>  <Synonyms> (3,484)
ZD1839 hydrochloride

>  <Target> (3,484)
EGFR

>  <Form> (3,484)
hydrochloride

>  <CAS> (3,484)
184475-55-6

>  <URL> (3,484)
http://selleckchem.com/products/gefitinib-hydrochloride.html

$$$$
S5296 Cephradine monohydrate.cdx
csChFnd80/04182514562D

 26 27  0  0  0  0  0  0  0  0999 V2000
    8.7829    2.9324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7860    4.3321    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3837    2.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9944    2.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3863    4.3358    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0017    5.0287    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3892    1.9504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2078    2.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9879    0.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4010    5.3303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2120    4.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4181    2.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1982    0.1231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7733    0.1344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0480    4.9745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0609    5.9708    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6800    3.6263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7081    5.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4298    7.3226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3393    4.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7226    6.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9853    3.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3686    6.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2953    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  1  0  0  0
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  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
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M  END
>  <Mol_ID> (3,485)
3491

>  <Formula> (3,485)
C16H21N3O5S

>  <MolWeight> (3,485)
367.42004

>  <Cat> (3,485)
S5296

>  <Name> (3,485)
Cephradine monohydrate

>  <Synonyms> (3,485)
N/A

>  <Target> (3,485)
Antibiotics,Bacterial

>  <Form> (3,485)
hydrate

>  <CAS> (3,485)
75975-70-1

>  <URL> (3,485)
http://selleckchem.com/products/cephradine-monohydrate.html

$$$$
S5499 Amantadine.cdx
csChFnd80/04182514562D

 11 13  0  0  0  0  0  0  0  0999 V2000
    2.3187    3.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3694    1.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6000    2.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0915    2.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3525    4.5017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3797    0.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5933    1.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1050    1.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6611    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3118    0.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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  1  5  1  0  0  0  0
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  7 11  1  0  0  0  0
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  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (3,486)
3492

>  <Formula> (3,486)
C10H17N

>  <MolWeight> (3,486)
151.24868

>  <Cat> (3,486)
S5499

>  <Name> (3,486)
Amantadine

>  <Synonyms> (3,486)
1-Adamantanamine, 1-Adamantylamine, 1-Aminoadamantane

>  <Target> (3,486)
Influenza Virus

>  <Form> (3,486)
free base

>  <CAS> (3,486)
768-94-5

>  <URL> (3,486)
http://selleckchem.com/products/amantadine.html

$$$$
FGF401.cdx
csChFnd80/04182514562D

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    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  1 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  2  0  0  0  0
 10 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 11 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 28 29  2  0  0  0  0
 26 30  1  0  0  0  0
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 19 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 31 37  3  0  0  0  0
M  END
>  <Mol_ID> (3,487)
3493

>  <Formula> (3,487)
C25H30N8O4

>  <MolWeight> (3,487)
506.5569

>  <Cat> (3,487)
S8548

>  <Name> (3,487)
Roblitinib (FGF401)

>  <Synonyms> (3,487)
N/A

>  <Target> (3,487)
FGFR

>  <Form> (3,487)
free base

>  <CAS> (3,487)
1708971-55-4

>  <URL> (3,487)
http://selleckchem.com/products/fgf401.html

$$$$
S5355 Piperaquine phosphate.cdx
csChFnd80/04182514562D

 42 46  0  0  0  0  0  0  0  0999 V2000
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   14.5492    5.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.2059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    7.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    6.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    5.1059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.6059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    9.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,488)
3494

>  <Formula> (3,488)
C29H35Cl2N6O4P

>  <MolWeight> (3,488)
633.505761

>  <Cat> (3,488)
S5355

>  <Name> (3,488)
Piperaquine phosphate

>  <Synonyms> (3,488)
N/A

>  <Target> (3,488)
Anti-infection

>  <Form> (3,488)
phosphate

>  <CAS> (3,488)
85547-56-4

>  <URL> (3,488)
http://selleckchem.com/products/piperaquine-phosphate.html

$$$$
S5384 UTP, Trisodium Salt.cdx
csChFnd80/04182514562D

 32 30  0  0  0  0  0  0  0  0999 V2000
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   10.6979    5.6850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0244    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2439    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.8780    0.8780    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  1  0  0  0
  7  8  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (3,489)
3495

>  <Formula> (3,489)
C9H12N2Na3O15P3

>  <MolWeight> (3,489)
550.086573

>  <Cat> (3,489)
S5384

>  <Name> (3,489)
UTP Trisodium Salt

>  <Synonyms> (3,489)
N/A

>  <Target> (3,489)
DNA/RNA Synthesis

>  <Form> (3,489)
Trisodium salt

>  <CAS> (3,489)
19817-92-6

>  <URL> (3,489)
http://selleckchem.com/products/utp-trisodium-salt.html

$$$$
S5524 Spermine, Tetrahydrochloride.cdx
csChFnd80/04182514562D

 18 13  0  0  0  0  0  0  0  0999 V2000
    7.2854    0.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4816    0.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0829    0.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6904    0.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550    0.7382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8994    0.0893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6460    0.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1083    0.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369    0.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3237    0.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5262    0.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7543    0.1274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6695   13.8728    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2695   13.8728    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9695   12.4728    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5695   12.4728    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (3,490)
3496

>  <Formula> (3,490)
C10H30Cl4N4

>  <MolWeight> (3,490)
348.184

>  <Cat> (3,490)
S5524

>  <Name> (3,490)
Spermine Tetrahydrochloride

>  <Synonyms> (3,490)
Gerontine tetrahydrochloride, Neuridine tetrahydrochloride, Musculamine tetrahydrochloride

>  <Target> (3,490)
Others

>  <Form> (3,490)
tetrahydrochloride

>  <CAS> (3,490)
306-67-2

>  <URL> (3,490)
http://selleckchem.com/products/spermine-tetrahydrochloride.html

$$$$
S5588 Creatine.cdx
csChFnd80/04182514562D

  9  8  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
M  END
>  <Mol_ID> (3,491)
3497

>  <Formula> (3,491)
C4H9N3O2

>  <MolWeight> (3,491)
131.13316

>  <Cat> (3,491)
S5588

>  <Name> (3,491)
Creatine

>  <Synonyms> (3,491)
Methylguanidoacetic acid

>  <Target> (3,491)
IFN,JAK

>  <Form> (3,491)
free base

>  <CAS> (3,491)
57-00-1

>  <URL> (3,491)
http://selleckchem.com/products/creatine.html

$$$$
S5631 L-Alanine.cdx
csChFnd80/04182514562D

  6  5  0  0  0  0  0  0  0  0999 V2000
    1.2138    1.3998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4275    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    1.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4275    3.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
M  END
>  <Mol_ID> (3,492)
3498

>  <Formula> (3,492)
C3H7NO2

>  <MolWeight> (3,492)
89.09318

>  <Cat> (3,492)
S5631

>  <Name> (3,492)
L-Alanine

>  <Synonyms> (3,492)
N/A

>  <Target> (3,492)
Others

>  <Form> (3,492)
free base

>  <CAS> (3,492)
56-41-7

>  <URL> (3,492)
http://selleckchem.com/products/l-alanine.html

$$$$
S5634 L-arginine.cdx
csChFnd80/04182514562D

 12 11  0  0  0  0  0  0  0  0999 V2000
    6.0633    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8523    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2786    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4896    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2786    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4262    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7006    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4896    3.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    3.4998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  1  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (3,493)
3499

>  <Formula> (3,493)
C6H14N4O2

>  <MolWeight> (3,493)
174.20096

>  <Cat> (3,493)
S5634

>  <Name> (3,493)
L-arginine

>  <Synonyms> (3,493)
N/A

>  <Target> (3,493)
Others

>  <Form> (3,493)
free base

>  <CAS> (3,493)
74-79-3

>  <URL> (3,493)
http://selleckchem.com/products/l-arginine.html

$$$$
S5635 L-cysteine.cdx
csChFnd80/04182514562D

  7  6  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  1  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
M  END
>  <Mol_ID> (3,494)
3500

>  <Formula> (3,494)
C3H7NO2S

>  <MolWeight> (3,494)
121.15818

>  <Cat> (3,494)
S5635

>  <Name> (3,494)
L-cysteine

>  <Synonyms> (3,494)
N/A

>  <Target> (3,494)
Others

>  <Form> (3,494)
free base

>  <CAS> (3,494)
52-90-4

>  <URL> (3,494)
http://selleckchem.com/products/l-cysteine.html

$$$$
S5412 Loxoprofen sodium.cdx
csChFnd80/04182514562D

 19 19  0  0  0  0  0  0  0  0999 V2000
    8.2583    3.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4707    4.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0368    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2583    2.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6825    3.4891    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.8264    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0483    1.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8288    2.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9639    4.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8264    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1995    1.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7887    1.1464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9011    3.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6253    1.4068    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4188    2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6253    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4188    3.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2033    1.4016    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3202    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Mol_ID> (3,495)
3501

>  <Formula> (3,495)
C15H17NaO3

>  <MolWeight> (3,495)
268.28345

>  <Cat> (3,495)
S5412

>  <Name> (3,495)
Loxoprofen Sodium

>  <Synonyms> (3,495)
N/A

>  <Target> (3,495)
Immunology & Inflammation related

>  <Form> (3,495)
sodium salt

>  <CAS> (3,495)
80382-23-6

>  <URL> (3,495)
https://www.selleckchem.com/products/loxoprofen-sodium.html

$$$$
S5712 Zofenopril calcium.cdx
csChFnd80/04182514562D

 59 64  0  0  0  0  0  0  0  0999 V2000
    8.4670    4.2576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9824    4.2335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9824    2.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4670    2.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7250    4.9591    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7728    4.9834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0555    4.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4423    4.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7014    2.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7481    2.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2574    2.1529    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1920    2.1529    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.9500    5.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4994    5.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4105    6.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0873    6.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1042    6.4107    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.3452    6.3864    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6038    2.6126    0.0000 Ca  0  0  0  0  0  0  0  0  0  0  0  0
   20.5385    2.1045    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9109    2.1045    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.2246    3.0723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2975    3.0723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8212    2.1529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6766    2.1529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0710    7.4993    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4511    7.6203    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0962    2.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3289    2.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2167    5.3221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2811    5.2978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7481    4.1850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7014    4.2335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9577    2.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    2.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4016    7.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0962    7.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2574    0.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1920    0.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1672    2.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2338    2.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9577    0.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0547    6.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3705    6.4348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,496)
3502

>  <Formula> (3,496)
C44H44CaN2O8S4

>  <MolWeight> (3,496)
897.16676

>  <Cat> (3,496)
S5712

>  <Name> (3,496)
Zofenopril calcium

>  <Synonyms> (3,496)
SQ-26991

>  <Target> (3,496)
RAAS

>  <Form> (3,496)
calcium salt

>  <CAS> (3,496)
81938-43-4

>  <URL> (3,496)
http://selleckchem.com/products/zofenopril-calcium.html

$$$$
S4653 L-Ornithine hydrochloride.cdx
csChFnd80/04182514562D

 10  8  0  0  0  0  0  0  0  0999 V2000
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    0.0000    3.2047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (3,497)
3503

>  <Formula> (3,497)
C5H13ClN2O2

>  <MolWeight> (3,497)
168.62192

>  <Cat> (3,497)
S4653

>  <Name> (3,497)
L-Ornithine hydrochloride

>  <Synonyms> (3,497)
(S)-2,5-Diaminopentanoic acid

>  <Target> (3,497)
Others

>  <Form> (3,497)
free base

>  <CAS> (3,497)
3184-13-2

>  <URL> (3,497)
https://www.selleckchem.com/products/l-ornithine-hydrochloride.html

$$$$
Lazertinib (YH25448,GNS-1480).cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (3,498)
3504

>  <Formula> (3,498)
C30H34N8O3

>  <MolWeight> (3,498)
554.64276

>  <Cat> (3,498)
S8724

>  <Name> (3,498)
Lazertinib

>  <Synonyms> (3,498)
YH25448,GNS-1480

>  <Target> (3,498)
EGFR

>  <Form> (3,498)
free base

>  <CAS> (3,498)
1903008-80-9

>  <URL> (3,498)
http://selleckchem.com/products/lazertinib-yh25448-gns-1480.html

$$$$
S4933 Lithium carbonate.cdx
csChFnd80/04182514562D

  6  4  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,499)
3505

>  <Formula> (3,499)
CHLi2O3

>  <MolWeight> (3,499)
74.89884

>  <Cat> (3,499)
S4933

>  <Name> (3,499)
Lithium carbonate

>  <Synonyms> (3,499)
Li2CO3

>  <Target> (3,499)
Dopamine Receptor

>  <Form> (3,499)
Salt

>  <CAS> (3,499)
554-13-2

>  <URL> (3,499)
https://www.selleckchem.com/products/lithium-carbonate.html

$$$$

csChFnd80/04182514562D

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M  END
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>  <Formula> (3,500)
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>  <MolWeight> (3,500)
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>  <Cat> (3,500)
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>  <Name> (3,500)
Oxytocin (Syntocinon)

>  <Synonyms> (3,500)
H-Cys(1)-Tyr-Ile-Gln-Asn-Cys(1)-Pro-Leu-Gly-NH2

>  <Form> (3,500)
Free Base

>  <CAS> (3,500)
50-56-6

>  <URL> (3,500)
http://selleckchem.com/products/Oxytocin-Acetate(Syntocinon).html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (3,501)
3507

>  <Formula> (3,501)
C42H50N8O5

>  <MolWeight> (3,501)
746.897

>  <Cat> (3,501)
P1049

>  <Name> (3,501)
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>  <Form> (3,501)
Free Base

>  <CAS> (3,501)
158861-67-7

>  <URL> (3,501)
http://selleckchem.com/products/GHRP-2-Acetate.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (3,502)
3508

>  <Formula> (3,502)
C98H138N24O33

>  <MolWeight> (3,502)
2180.28532

>  <Cat> (3,502)
P1004

>  <Name> (3,502)
Bivalirudin Trifluoroacetate

>  <Synonyms> (3,502)
D-Phe-Pro-Arg-Pro-Gly-Gly-Gly-Gly-Asn-Gly-Asp-Phe-Glu-Glu-Ile-Pro-Glu-Glu-Tyr-Leu-OH

>  <Form> (3,502)
Trifluoroacetate

>  <CAS> (3,502)
128270-60-0

>  <URL> (3,502)
http://www.selleckchem.com/peptide/bivalirudin-trifluoroacetate.html

$$$$

csChFnd80/04182514562D

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 31 33  1  0  0  0  0
 31 32  1  0  0  0  0
 30 35  1  0  0  0  0
 31 35  1  6  0  0  0
M  END
>  <Mol_ID> (3,503)
3509

>  <Formula> (3,503)
C35H49N11O9S2

>  <MolWeight> (3,503)
831.96186

>  <Cat> (3,503)
P1011

>  <Name> (3,503)
Eptifibatide Acetate

>  <Synonyms> (3,503)
Mpr-Har-Gly-Asp-Trp-Pro-Cys-NH2

>  <Target> (3,503)
5-alpha Reductase

>  <Form> (3,503)
Acetate

>  <CAS> (3,503)
148031-34-9

>  <URL> (3,503)
http://selleckchem.com/products/eptifibatide-acetate.html

$$$$

csChFnd80/04182514562D

 68 70  0  0  0  0  0  0  0  0999 V2000
   10.2409    4.2041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,504)
3510

>  <Formula> (3,504)
C43H67N11O12S2

>  <MolWeight> (3,504)
994.18858

>  <Cat> (3,504)
P1025

>  <Name> (3,504)
Atosiban Acetate

>  <Synonyms> (3,504)
c[Mpr-D-Tyr(OEt)-Ile-Thr-Asn-Cys]-Pro-Orn-Gly-NH2

>  <Form> (3,504)
Acetate

>  <CAS> (3,504)
90779-69-4

>  <URL> (3,504)
http://www.selleckchem.com/peptide/atosiban-acetate.html

$$$$

csChFnd80/04182514562D

239243  0  0  0  0  0  0  0  0999 V2000
   32.6868   20.3593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   33.8992   21.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8294   21.4673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.6970   19.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8805   22.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6562   21.3862    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   38.5835   22.2291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   33.3733   22.3556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,505)
3511

>  <Formula> (3,505)
C145H240N44O48S2

>  <MolWeight> (3,505)
3431.8531

>  <Cat> (3,505)
P1030

>  <Name> (3,505)
Salmon Calcitonin Acetate

>  <Form> (3,505)
Acetate

>  <CAS> (3,505)
47931-85-1

>  <URL> (3,505)
http://www.selleckchem.com/peptide/salmon-calcitonin-acetate.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (3,506)
3512

>  <Formula> (3,506)
C52H74N16O15S2

>  <MolWeight> (3,506)
1227.37216

>  <Cat> (3,506)
P1034

>  <Name> (3,506)
Terlipressin Acetate

>  <Synonyms> (3,506)
Gly-Gly-Gly-Cys-Tyr-Phe-Gln-Asn-Cys-Pro-Lys-Gly-NH2(Cys4-Cys9)

>  <Target> (3,506)
5-alpha Reductase

>  <Form> (3,506)
Acetate

>  <CAS> (3,506)
14636-12-5

>  <URL> (3,506)
http://selleckchem.com/products/terlipressin-acetate.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (3,507)
3513

>  <Formula> (3,507)
C52H75N13O14

>  <MolWeight> (3,507)
1106.2306

>  <Cat> (3,507)
P1085

>  <Name> (3,507)
Angiotensin II human Acetate

>  <Target> (3,507)
Angiotensin Receptor

>  <Form> (3,507)
Acetate

>  <CAS> (3,507)
68521-88-0

>  <URL> (3,507)
https://www.selleckchem.com/products/angiotensin-ii-human-acetate.html

$$$$

csChFnd80/04182514562D

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 43 49  1  0  0  0  0
 44 50  1  0  0  0  0
 51 45  1  6  0  0  0
 49 52  1  0  0  0  0
 49 53  2  0  0  0  0
 50 54  1  0  0  0  0
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 51 56  1  0  0  0  0
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 54 60  2  0  0  0  0
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 56 62  2  0  0  0  0
 56 58  1  0  0  0  0
 57 63  1  0  0  0  0
 61 64  2  0  0  0  0
 61 65  1  0  0  0  0
 63 66  2  0  0  0  0
 63 67  1  0  0  0  0
 64 68  1  0  0  0  0
 65 69  2  0  0  0  0
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 67 71  2  0  0  0  0
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 69 72  1  0  0  0  0
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 71 73  1  0  0  0  0
 72 74  1  0  0  0  0
 75 76  1  0  0  0  0
 76 77  1  0  0  0  0
 76 78  2  0  0  0  0
M  END
>  <Mol_ID> (3,508)
3514

>  <Formula> (3,508)
C48H68N14O14S2

>  <MolWeight> (3,508)
1129.26892

>  <Cat> (3,508)
P1084

>  <Name> (3,508)
Desmopressin Acetate

>  <Synonyms> (3,508)
N/A

>  <Target> (3,508)
Vasopressin Receptor

>  <Form> (3,508)
Acetate

>  <CAS> (3,508)
62288-83-9

>  <URL> (3,508)
https://www.selleckchem.com/products/desmopressin-acetate-.html

$$$$
Azasetron hydrochloride.cdx
csChFnd80/04182514562D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4528    8.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4528    7.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6652    6.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8777    7.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8777    8.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6652    9.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0901    6.3078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3025    7.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3025    8.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0901    9.1078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2446    9.1054    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0901   10.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5108    9.1054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6652    4.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8734    4.2151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4570    4.2151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    0.3623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4046    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0523    1.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0523    2.9748    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3319    2.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6396    1.9619    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
 10 12  1  0  0  0  0
  9 13  2  0  0  0  0
  3 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 21  1  0  0  0  0
 22 23  1  0  0  0  0
 18 24  1  0  0  0  0
 24 23  1  0  0  0  0
 23 16  1  0  0  0  0
M  END
>  <Mol_ID> (3,509)
3515

>  <Formula> (3,509)
C17H21Cl2N3O3

>  <MolWeight> (3,509)
386.27294

>  <Cat> (3,509)
S2106

>  <Name> (3,509)
Azasetron HCl

>  <Synonyms> (3,509)
Y-25130 HCl

>  <Target> (3,509)
5-HT Receptor

>  <Form> (3,509)
HCl

>  <CAS> (3,509)
123040-16-4

>  <URL> (3,509)
http://selleckchem.com/products/azasetron-hcl.html

$$$$

csChFnd80/04182514562D

 33 33  0  0  0  0  0  0  0  0999 V2000
    5.8986    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1962    6.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4087    5.7624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6211    6.4624    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   12.8335    7.1624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9211    7.6748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3211    5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0459    6.4624    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   15.2585    5.7624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3459    5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7459    7.6748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4709    6.4624    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.6833    7.1624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7709    7.6748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1709    5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8778    3.4333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3756    5.4378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6756    6.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4389    4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    6.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1082    7.9817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1598    4.9668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693    7.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1714    9.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8021    8.7312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7679    5.2914    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7048    6.3319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4679    4.0790    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9837    5.7624    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8375    4.3700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8416    1.4000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    8.8416    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 29  1  1  1  0  0  0
  2 24  1  0  0  0  0
  3  4  1  0  0  0  0
 30  3  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 31 17  1  1  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 27 18  1  6  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (3,510)
3516

>  <Formula> (3,510)
C10H18N5NaO14P3

>  <MolWeight> (3,510)
548.186073

>  <Cat> (3,510)
S9367

>  <Name> (3,510)
Adenosine disodium triphosphate hydrate

>  <Synonyms> (3,510)
ATP disodium

>  <Target> (3,510)
Others

>  <Form> (3,510)
disodium triphosphate hydrate

>  <CAS> (3,510)
34369-07-8

>  <URL> (3,510)
https://www.selleckchem.com/products/adenosine-disodium-triphosphate.html

$$$$

csChFnd80/04182514562D

 30 30  0  0  0  0  0  0  0  0999 V2000
    4.8498    4.2001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8496    2.8001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6374    4.9002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1003    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0621    2.1001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    2.8004    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0621    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2716    5.6054    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2655    7.0056    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    4.9108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.8407    6.9950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    4.9214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6372    0.7003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    0.0005    0.0000 *   0  0  0  0  0  0  0  0  0  0  0  0
   12.1151    7.0266    0.0000 *   0  0  0  0  0  0  0  0  0  0  0  0
   11.7581    6.1800    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 14  1  1  0  0  0
  2  4  1  0  0  0  0
  2  5  1  6  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  1  0  0  0
  7 10  1  6  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  1  0  0  0
 17 20  1  0  0  0  0
 17 21  1  1  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  2  0  0  0  0
 20 25  1  6  0  0  0
 20 22  1  0  0  0  0
 22 26  1  1  0  0  0
  4 27  1  1  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
A   30
n
M  END
>  <Mol_ID> (3,511)
3517

>  <Formula> (3,511)
C14H21NO12R

>  <MolWeight> (3,511)
395.31604

>  <Cat> (3,511)
S5865

>  <Name> (3,511)
Hyaluronic acid

>  <Synonyms> (3,511)
Hyaluronan, Hyaluronate

>  <Target> (3,511)
Others

>  <Form> (3,511)
Free Base

>  <CAS> (3,511)
9004-61-9

>  <URL> (3,511)
http://www.selleckchem.com/products/hyaluronic-acid.html

$$$$

csChFnd80/04182514562D

 31 35  0  0  0  0  0  0  0  0999 V2000
    9.3921    4.1161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6085    6.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2040    4.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2040    6.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6085    4.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3921    6.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9734    4.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7710    4.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3921    2.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8249    6.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5689    4.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1359    4.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0711    1.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7710    6.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7994    1.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3524    2.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  1  1  0  0  0  0
  9  1  1  0  0  0  0
  3  1  1  0  0  0  0
  6  2  1  0  0  0  0
 10  2  1  0  0  0  0
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 14  4  1  0  0  0  0
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 25  6  2  0  0  0  0
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 11  8  1  0  0  0  0
 20  8  1  0  0  0  0
 17  9  1  0  0  0  0
 18  9  1  0  0  0  0
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 23 12  1  0  0  0  0
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 24 13  1  0  0  0  0
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M  END
>  <Mol_ID> (3,512)
3518

>  <Formula> (3,512)
C23H20F2N2O4

>  <MolWeight> (3,512)
426.4127064

>  <Cat> (3,512)
S5908

>  <Name> (3,512)
Garenoxacin

>  <Synonyms> (3,512)
T-3811ME, BMS-284756

>  <Target> (3,512)
Anti-infection

>  <Form> (3,512)
Free Base

>  <CAS> (3,512)
194804-75-6

>  <URL> (3,512)
http://www.selleckchem.com/products/garenoxacin.html

$$$$
P1017 Octreotide Acetate.cdx
csChFnd80/04182514562D

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M  END
>  <Mol_ID> (3,513)
3519

>  <Formula> (3,513)
C49H66N10O10S2

>  <MolWeight> (3,513)
1019.23934

>  <Cat> (3,513)
P1017

>  <Name> (3,513)
Octreotide (SMS 201-995) acetate

>  <Synonyms> (3,513)
D-Phe-c[Cys-Phe-D-Trp-Lys-Thr-Cys]-Thr-ol

>  <Form> (3,513)
Acetate

>  <CAS> (3,513)
79517-01-4

>  <URL> (3,513)
http://selleckchem.com/products/octreotide-acetate.html

$$$$
S5533 Tobramycin sulfate.cdx
csChFnd80/04182514562D

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   21.4255    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  3  7  1  6  0  0  0
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  6  9  1  1  0  0  0
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 19 21  1  0  0  0  0
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 12 11  1  1  0  0  0
  2 11  1  0  0  0  0
  4 32  1  1  0  0  0
 21 33  1  6  0  0  0
  2 34  1  1  0  0  0
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 36 38  2  0  0  0  0
 36 39  1  0  0  0  0
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 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
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 53 54  1  0  0  0  0
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 51 56  1  0  0  0  0
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 66 67  1  0  0  0  0
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 58 60  1  0  0  0  0
 53 58  1  1  0  0  0
 56 69  1  6  0  0  0
 54 70  1  6  0  0  0
 51 50  1  1  0  0  0
 41 50  1  0  0  0  0
 43 71  1  1  0  0  0
 60 72  1  6  0  0  0
 41 73  1  1  0  0  0
 74 75  1  0  0  0  0
 75 76  2  0  0  0  0
 75 77  2  0  0  0  0
 75 78  1  0  0  0  0
 79 80  1  0  0  0  0
 80 81  2  0  0  0  0
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M  END
>  <Mol_ID> (3,514)
3520

>  <Formula> (3,514)
C36H84N10O38S5

>  <MolWeight> (3,514)
1425.42136

>  <Cat> (3,514)
S5533

>  <Name> (3,514)
Tobramycin sulfate

>  <Target> (3,514)
Antibiotics,Bacterial

>  <Form> (3,514)
free base

>  <CAS> (3,514)
49842-07-1

>  <URL> (3,514)
https://www.selleckchem.com/products/tobramycin-sulfate.html

$$$$
S5591 Ectoine.cdx
csChFnd80/04182514562D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
M  END
>  <Mol_ID> (3,515)
3521

>  <Formula> (3,515)
C6H10N2O2

>  <MolWeight> (3,515)
142.1558

>  <Cat> (3,515)
S5591

>  <Name> (3,515)
Ectoine

>  <Synonyms> (3,515)
THP(B)

>  <Target> (3,515)
Others

>  <Form> (3,515)
free base

>  <CAS> (3,515)
96702-03-3

>  <URL> (3,515)
https://www.selleckchem.com/products/ectoine.html

$$$$

csChFnd80/04182514562D

219221  0  0  0  0  0  0  0  0999 V2000
   35.1696   26.2084    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   35.1696   24.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3822   26.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9573   26.9084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,516)
3522

>  <Formula> (3,516)
C129H207N45O41S3

>  <MolWeight> (3,516)
3140.49578

>  <Cat> (3,516)
P1087

>  <Name> (3,516)
Carperitide?Acetate

>  <Target> (3,516)
Others

>  <Form> (3,516)
free base

>  <CAS> (3,516)
1366000-58-9

>  <URL> (3,516)
https://www.selleckchem.com/products/carperitide-acetate.html

$$$$
S5601 Balofloxacin Dihydrate.cdx
csChFnd80/04182514562D

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 14 15  2  0  0  0  0
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M  END
>  <Mol_ID> (3,517)
3523

>  <Formula> (3,517)
C20H28FN3O6

>  <MolWeight> (3,517)
425.4512232

>  <Cat> (3,517)
S5601

>  <Name> (3,517)
Balofloxacin Dihydrate

>  <Synonyms> (3,517)
Neuroquinoron

>  <Target> (3,517)
Antibiotics

>  <Form> (3,517)
free base

>  <CAS> (3,517)
151060-21-8

>  <URL> (3,517)
https://www.selleckchem.com/products/balofloxacin-dihydrate.html

$$$$
S5660 Clodronate disodium tetrahydrate.cdx
csChFnd80/04182514562D

 17 10  0  0  0  0  0  0  0  0999 V2000
    0.7092    4.9638    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.9425    0.0317    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    5.1644    2.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0951    3.6835    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2626    1.7693    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1205    1.1468    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    2.9736    1.9498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2673    0.3438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3175    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.8774    3.9246    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    2.8875    2.9347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    4.9146    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8674    4.9146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   15.3669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
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  3  6  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (3,518)
3524

>  <Formula> (3,518)
CH10Cl2Na2O10P2

>  <MolWeight> (3,518)
360.917162

>  <Cat> (3,518)
S5660

>  <Name> (3,518)
Clodronate disodium tetrahydrate

>  <Synonyms> (3,518)
clodronic acid disodium tetrahydrate

>  <Target> (3,518)
Others

>  <Form> (3,518)
free base

>  <CAS> (3,518)
88416-50-6

>  <URL> (3,518)
https://www.selleckchem.com/products/clodronate-disodium-tetrahydrate.html

$$$$

csChFnd80/04182514562D

 98103  0  0  0  0  0  0  0  0999 V2000
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   22.3855    9.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,519)
3525

>  <Formula> (3,519)
C61H93N19O15S

>  <MolWeight> (3,519)
1364.57442

>  <Cat> (3,519)
S5695

>  <Name> (3,519)
Icatibant Acetate

>  <Synonyms> (3,519)
HOE-140 acetate

>  <Target> (3,519)
Bradykinin Receptor

>  <Form> (3,519)
Acetate

>  <CAS> (3,519)
138614-30-9

>  <URL> (3,519)
http://www.selleckchem.com/products/icatibant-acetate.html

$$$$

csChFnd80/04182514562D

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    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7308    3.6498    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   12.7308    2.1185    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   12.6579    5.3269    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  2  1  0  0  0  0
  1 14  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 20  2  0  0  0  0
M  END
>  <Mol_ID> (3,520)
3526

>  <Formula> (3,520)
C10H12CaN2Na2O8

>  <MolWeight> (3,520)
374.26842

>  <Cat> (3,520)
S5721

>  <Name> (3,520)
Edetate calcium disodium

>  <Synonyms> (3,520)
EDTA calcium disodium

>  <Target> (3,520)
Others

>  <Form> (3,520)
disodium salt

>  <CAS> (3,520)
62-33-9

>  <URL> (3,520)
http://www.selleckchem.com/products/edetate-calcium-disodium.html

$$$$

csChFnd80/04182514562D

 15 14  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  5  8  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  6  0  0  0
  9 10  1  0  0  0  0
  2  9  1  1  0  0  0
  5 14  1  0  0  0  0
 11 15  1  0  0  0  0
M  END
>  <Mol_ID> (3,521)
3527

>  <Formula> (3,521)
C8H15N3O4

>  <MolWeight> (3,521)
217.2224

>  <Cat> (3,521)
S5801

>  <Name> (3,521)
Ala-Gln

>  <Synonyms> (3,521)
l-alanyl-l-glutamine

>  <Target> (3,521)
Others

>  <Form> (3,521)
Free Base

>  <CAS> (3,521)
39537-23-0

>  <URL> (3,521)
http://www.selleckchem.com/products/ala-gln.html

$$$$

csChFnd80/04182514562D

 10  8  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.0021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.1020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    3.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    3.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.7021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2065    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <Mol_ID> (3,522)
3528

>  <Formula> (3,522)
C4H11N3O3

>  <MolWeight> (3,522)
149.14844

>  <Cat> (3,522)
S6023

>  <Name> (3,522)
Creatine monohydrate

>  <Synonyms> (3,522)
Methylguanidoacetic acid monohydrate

>  <Target> (3,522)
Others

>  <Form> (3,522)
monohydrate

>  <CAS> (3,522)
6020-87-7

>  <URL> (3,522)
http://www.selleck.cn/products/creatine-monohydrate.html

$$$$

csChFnd80/04182514562D

  8  7  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
M  END
>  <Mol_ID> (3,523)
3529

>  <Formula> (3,523)
C3H5NO4

>  <MolWeight> (3,523)
119.0761

>  <Cat> (3,523)
S6129

>  <Name> (3,523)
Aminomalonic acid

>  <Synonyms> (3,523)
Aminomalonate, Aminopropanedioic acid

>  <Target> (3,523)
Others

>  <Form> (3,523)
free base

>  <CAS> (3,523)
1068-84-4

>  <URL> (3,523)
http://www.selleck.cn/products/aminomalonic-acid.html

$$$$

csChFnd80/04182514562D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  5  9  1  0  0  0  0
  5 10  1  6  0  0  0
  7 11  1  6  0  0  0
  7  9  1  0  0  0  0
  9 12  1  1  0  0  0
M  END
>  <Mol_ID> (3,524)
3530

>  <Formula> (3,524)
C6H12O6

>  <MolWeight> (3,524)
180.15588

>  <Cat> (3,524)
S6176

>  <Name> (3,524)
Scyllo-Inositol

>  <Synonyms> (3,524)
Scyllitol, Cocositol, Quercinitol, AZD 103, Scyllo-Cyclohexanehexol

>  <Target> (3,524)
Others

>  <Form> (3,524)
free base

>  <CAS> (3,524)
488-59-5

>  <URL> (3,524)
http://www.selleck.cn/products/scyllo-inositol.html

$$$$

csChFnd80/04182514562D

 37 42  0  0  0  0  0  0  0  0999 V2000
    5.6055    6.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6055    4.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8179    3.9273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0304    4.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0304    6.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8179    6.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2428    3.9273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4552    4.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4552    6.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2428    6.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5339    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9262    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4956    3.6906    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7110    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2804    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6727    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4956    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2428    8.1225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6634    6.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8717    6.0273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6634    8.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0799    6.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2881    6.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2881    4.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5006    3.9273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7130    4.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7130    6.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5006    6.7273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9212    3.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3973    3.9298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2405    4.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9027    4.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3912    3.0025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0912    1.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4756    1.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5019    2.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 10 18  2  0  0  0  0
  9 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 26 29  1  0  0  0  0
  2 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 30  1  0  0  0  0
 33 37  1  0  0  0  0
M  END
>  <Mol_ID> (3,525)
3531

>  <Formula> (3,525)
C27H27N7O2S

>  <MolWeight> (3,525)
513.61398

>  <Cat> (3,525)
S2684

>  <Name> (3,525)
Pidnarulex (CX-5461)

>  <Synonyms> (3,525)
N/A

>  <Target> (3,525)
DNA/RNA Synthesis

>  <Form> (3,525)
Free Base

>  <CAS> (3,525)
1138549-36-6

>  <URL> (3,525)
http://www.selleck.cn/products/cx-5461.html

$$$$

csChFnd80/04182514562D

 15 15  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (3,526)
3532

>  <Formula> (3,526)
C9H11NO5

>  <MolWeight> (3,526)
213.18734

>  <Cat> (3,526)
S3041

>  <Name> (3,526)
Droxidopa

>  <Synonyms> (3,526)
L-DOPS

>  <Target> (3,526)
Adrenergic Receptor

>  <Form> (3,526)
Free Base

>  <CAS> (3,526)
23651-95-8

>  <URL> (3,526)
http://www.selleck.cn/products/droxidopa-l-dops.html

$$$$

csChFnd80/04182514562D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  3 11  1  0  0  0  0
  1 12  1  0  0  0  0
  9 13  2  0  0  0  0
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 17 20  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 24 25  1  0  0  0  0
 25 16  1  0  0  0  0
 25 26  2  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 24  1  0  0  0  0
 30 31  1  6  0  0  0
 23 32  1  6  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (3,527)
3533

>  <Formula> (3,527)
C20H18F2N3NaO5

>  <MolWeight> (3,527)
441.3605964

>  <Cat> (3,527)
S4642

>  <Name> (3,527)
Dolutegravir Sodium

>  <Synonyms> (3,527)
GSK-1349572A

>  <Target> (3,527)
Integrase

>  <Form> (3,527)
Sodium

>  <CAS> (3,527)
1051375-19-9

>  <URL> (3,527)
http://www.selleck.cn/products/dolutegravir-sodium.html

$$$$

csChFnd80/04182514562D

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103  1  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
103  5  1  0  0  0  0
  3106  1  6  0  0  0
105107  1  6  0  0  0
 12106  1  6  0  0  0
103104  1  6  0  0  0
 77107  1  6  0  0  0
 93108  1  6  0  0  0
 49108  1  6  0  0  0
 90109  1  6  0  0  0
 80109  1  6  0  0  0
 15110  1  1  0  0  0
 11111  1  0  0  0  0
111112  2  0  0  0  0
111113  1  0  0  0  0
 47114  1  0  0  0  0
114115  2  0  0  0  0
114116  1  0  0  0  0
 35117  1  0  0  0  0
 35118  2  0  0  0  0
 61119  2  0  0  0  0
 61120  1  0  0  0  0
102121  2  0  0  0  0
102122  1  0  0  0  0
 89123  2  0  0  0  0
 89124  1  0  0  0  0
 22125  2  0  0  0  0
 22126  1  0  0  0  0
 75127  2  0  0  0  0
 75128  1  0  0  0  0
M  END
>  <Mol_ID> (3,528)
3534

>  <Formula> (3,528)
C72H104Na8O48S8

>  <MolWeight> (3,528)
2178.00552

>  <Cat> (3,528)
S6460

>  <Name> (3,528)
Sugammadex (sodium)

>  <Synonyms> (3,528)
ORG-25969

>  <Target> (3,528)
Others

>  <Form> (3,528)
sodium

>  <CAS> (3,528)
343306-79-6

>  <URL> (3,528)
http://www.selleck.cn/products/sugammadex.html

$$$$

csChFnd80/04182514562D

 27 27  0  0  0  0  0  0  0  0999 V2000
    3.8369    2.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1369    3.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9695    3.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2695    1.1997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253    2.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8369    4.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7369    3.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1021    2.5312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9695    4.7541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6695    1.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    2.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1370    2.8923    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.4354    1.0405    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   12.3483    2.8605    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 15  2  0  0  0  0
  9 16  1  0  0  0  0
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 10 12  1  0  0  0  0
 12 18  2  0  0  0  0
 13 19  2  0  0  0  0
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 15 20  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
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 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (3,529)
3535

>  <Formula> (3,529)
C16H13N2Na2O6P

>  <MolWeight> (3,529)
406.237521

>  <Cat> (3,529)
S6482

>  <Name> (3,529)
Fosphenytoin (disodium)

>  <Synonyms> (3,529)
N/A

>  <Target> (3,529)
Others

>  <Form> (3,529)
disodium

>  <CAS> (3,529)
92134-98-0

>  <URL> (3,529)
http://www.selleck.cn/products/fosphenytoin.html

$$$$

csChFnd80/04182514562D

 40 44  0  0  0  0  0  0  0  0999 V2000
    8.4871    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   10.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.1124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    8.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    5.4124    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.2124    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
  7 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29  7  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 30  1  0  0  0  0
 33 36  1  0  0  0  0
 24 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  2  0  0  0  0
M  END
>  <Mol_ID> (3,530)
3536

>  <Formula> (3,530)
C29H39ClN7O2P

>  <MolWeight> (3,530)
584.092421

>  <Cat> (3,530)
S8229

>  <Name> (3,530)
Brigatinib (AP26113)

>  <Synonyms> (3,530)
N/A

>  <Target> (3,530)
ALK,EGFR,FLT3,IGF-1R,ROS1

>  <Form> (3,530)
Free Base

>  <CAS> (3,530)
1197953-54-0

>  <URL> (3,530)
http://www.selleck.cn/products/brigatinib-ap26113.html

$$$$

csChFnd80/04182514562D

 40 45  0  0  0  0  0  0  0  0999 V2000
    9.0442    5.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2391    5.2235    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0314    5.9306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6059    4.5181    0.0000 Gd  0  1  0  0  0  0  0  0  0  0  0  0
    7.0314    3.1053    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    8.2391    3.8117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0314    1.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8171    0.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6059    1.6922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3948    0.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1861    1.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1861    3.1053    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.3855    1.2287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2456    1.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9245    3.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4503    3.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8171    8.9760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8423    5.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8423    4.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6439    3.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4455    4.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4455    5.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6439    5.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2436    3.8369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0453    4.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8469    3.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9139    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.5077    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
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 10 11  1  0  0  0  0
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 35 34  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END
>  <Mol_ID> (3,531)
3537

>  <Formula> (3,531)
C23H28GdN3Na2O11

>  <MolWeight> (3,531)
725.71146

>  <Cat> (3,531)
S6488

>  <Name> (3,531)
Gadoxetate sodium

>  <Synonyms> (3,531)
N/A

>  <Target> (3,531)
Others

>  <Form> (3,531)
sodium

>  <CAS> (3,531)
135326-22-6

>  <URL> (3,531)
http://www.selleck.cn/products/gadoxetate-sodium.html

$$$$

csChFnd80/04182514562D

 53 52  0  0  0  0  0  0  0  0999 V2000
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   15.4099    2.7317    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   10.5856    2.2357    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   12.9977    2.4837    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   15.9846    0.2188    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
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   10.9169    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
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   17.8276    6.0256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   24.6138    5.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 47  2  0  0  0  0
 25 52  2  0  0  0  0
 26 53  2  0  0  0  0
 42 32  1  6  0  0  0
 32 46  1  0  0  0  0
 32 48  1  0  0  0  0
 43 33  1  6  0  0  0
 33 47  1  0  0  0  0
 33 49  1  0  0  0  0
 34 46  1  0  0  0  0
 34 52  1  0  0  0  0
 35 47  1  0  0  0  0
 35 53  1  0  0  0  0
 36 38  1  0  0  0  0
 36 40  1  0  0  0  0
 37 39  1  0  0  0  0
 37 41  1  0  0  0  0
 38 42  1  0  0  0  0
 39 43  1  0  0  0  0
 40 44  1  6  0  0  0
 41 45  1  6  0  0  0
 48 50  2  0  0  0  0
 49 51  2  0  0  0  0
 50 52  1  0  0  0  0
 51 53  1  0  0  0  0
M  END
>  <Mol_ID> (3,532)
3538

>  <Formula> (3,532)
C18H22N4Na4O23P4

>  <MolWeight> (3,532)
878.234404

>  <Cat> (3,532)
S6592

>  <Name> (3,532)
Diquafosol Tetrasodium

>  <Synonyms> (3,532)
INS-365

>  <Target> (3,532)
P2 Receptor

>  <Form> (3,532)
Tetrasodium

>  <CAS> (3,532)
211427-08-6

>  <URL> (3,532)
http://www.selleck.cn/products/diquafosol-tetrasodium.html

$$$$

csChFnd80/04182514562D

 35 40  0  0  0  0  0  0  0  0999 V2000
    6.0622    5.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4871    5.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
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 10 11  1  0  0  0  0
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 12  7  1  0  0  0  0
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 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  4 16  1  0  0  0  0
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 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
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 27 28  1  0  0  0  0
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 29 24  1  0  0  0  0
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 32 33  1  0  0  0  0
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 34 26  1  0  0  0  0
 29 35  2  0  0  0  0
M  END
>  <Mol_ID> (3,533)
3539

>  <Formula> (3,533)
C26H34N8O

>  <MolWeight> (3,533)
474.60116

>  <Cat> (3,533)
S8568

>  <Name> (3,533)
G1T38

>  <Synonyms> (3,533)
Lerociclib

>  <Target> (3,533)
CDK

>  <Form> (3,533)
free base

>  <CAS> (3,533)
1628256-23-4

>  <URL> (3,533)
http://www.selleck.cn/products/g1t38.html

$$$$

csChFnd80/04182514562D

 17 18  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
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  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 11  1  0  0  0  0
  5  9  1  0  0  0  0
 12 13  1  0  0  0  0
  7 12  1  0  0  0  0
 14 15  1  0  0  0  0
 10 14  1  1  0  0  0
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  5 16  1  1  0  0  0
  9 17  1  1  0  0  0
M  END
>  <Mol_ID> (3,534)
3540

>  <Formula> (3,534)
C12H19NO2

>  <MolWeight> (3,534)
209.28476

>  <Cat> (3,534)
S6632

>  <Name> (3,534)
Mirogabalin (DS-5565)

>  <Synonyms> (3,534)
N/A

>  <Target> (3,534)
Others

>  <Form> (3,534)
Free Base

>  <CAS> (3,534)
1138245-13-2

>  <URL> (3,534)
http://www.selleck.cn/products/mirogabalin-ds-5565.html

$$$$

csChFnd80/04182514562D

 29 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,535)
3541

>  <Formula> (3,535)
C22H27N5O2

>  <MolWeight> (3,535)
393.48208

>  <Cat> (3,535)
S6642

>  <Name> (3,535)
Branaplam (LMI070)

>  <Synonyms> (3,535)
N/A

>  <Target> (3,535)
SMN

>  <Form> (3,535)
Free Base

>  <CAS> (3,535)
1562338-42-4

>  <URL> (3,535)
http://www.selleck.cn/products/branaplam-lmi070.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (3,536)
3542

>  <Formula> (3,536)
C27H37Cl2N3O3

>  <MolWeight> (3,536)
522.50698

>  <Cat> (3,536)
S6719

>  <Name> (3,536)
E6446 dihydrochloride

>  <Synonyms> (3,536)
N/A

>  <Target> (3,536)
TLR

>  <Form> (3,536)
Dihydrochloride

>  <CAS> (3,536)
1345675-25-3

>  <URL> (3,536)
https://www.selleckchem.com/products/e6446-dihydrochloride.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (3,537)
3543

>  <Formula> (3,537)
C78H108N18O21S2

>  <MolWeight> (3,537)
1697.93012

>  <Cat> (3,537)
P1039

>  <Name> (3,537)
Somatostatin Acetate

>  <Synonyms> (3,537)
Ala-Gly-Cys-Lys-Asn-Phe-Phe-Trp-Lys-Thr-Phe-Thr-Ser-Cys-OH(Cys3-Cys14)

>  <Target> (3,537)
5-alpha Reductase

>  <Form> (3,537)
Free Base

>  <CAS> (3,537)
38916-34-6

>  <URL> (3,537)
http://www.selleck.cn/products/somatostatin-acetate.html

$$$$
S5650 Sodium Hyaluronate.cdx
csChFnd80/04182514562D

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A   30
n
M  END
>  <Mol_ID> (3,538)
3544

>  <Formula> (3,538)
C14H20NNaO11R

>  <MolWeight> (3,538)
401.29847

>  <Cat> (3,538)
S5650

>  <Name> (3,538)
Sodium Hyaluronate

>  <Target> (3,538)
Others

>  <Form> (3,538)
free base

>  <CAS> (3,538)
9067-32-7

>  <URL> (3,538)
https://www.selleckchem.com/products/sodium-hyaluronate.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (3,539)
3545

>  <Formula> (3,539)
C21H23N4O7PS2

>  <MolWeight> (3,539)
538.533681

>  <Cat> (3,539)
S8927

>  <Name> (3,539)
GSK2983559 (compound 3)

>  <Synonyms> (3,539)
RIP2 kinase inhibitor 1, RIPK2-IN-1

>  <Target> (3,539)
RIP kinase

>  <Form> (3,539)
Free Base

>  <CAS> (3,539)
1579965-12-0

>  <URL> (3,539)
http://www.selleck.cn/products/gsk2983559-compound-3.html

$$$$

csChFnd80/04182514562D

 14 13  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,540)
3546

>  <Formula> (3,540)
C8H18N2O3S

>  <MolWeight> (3,540)
222.30512

>  <Cat> (3,540)
S2433

>  <Name> (3,540)
DL-Buthionine-Sulfoximine

>  <Synonyms> (3,540)
BSO, DL-Buthionine-(S,R)-sulfoximine

>  <Target> (3,540)
Glutathione

>  <Form> (3,540)
Free Base

>  <CAS> (3,540)
5072-26-4

>  <URL> (3,540)
http://www.selleckchem.com/products/dl-buthionine-sulfoximine.html

$$$$

csChFnd80/04182514562D

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 55 64  1  0  0  0  0
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M  END
>  <Mol_ID> (3,541)
3547

>  <Formula> (3,541)
C49H71N9O16

>  <MolWeight> (3,541)
1042.13874

>  <Cat> (3,541)
S8670

>  <Name> (3,541)
Vipivotide tetraxetan (PSMA-617)

>  <Synonyms> (3,541)
N/A

>  <Target> (3,541)
Drug-Linker Conjugates for ADC

>  <Form> (3,541)
Free Base

>  <CAS> (3,541)
1702967-37-0

>  <URL> (3,541)
http://www.selleckchem.com/products/vipivotide-tetraxetan.html

$$$$

csChFnd80/04182514562D

 43 34  0  0  0  0  0  0  0  0999 V2000
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   18.3132    1.0968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6465    1.0968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9798    1.0968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4951    4.2659    0.0000 Sb  0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2659    0.0000 Sb  0  0  0  0  0  0  0  0  0  0  0  0
    8.3397    6.8228    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   12.1276    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.5351    0.0350    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
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   12.1323    4.9659    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,542)
3548

>  <Formula> (3,542)
C12H35Na3O26Sb2

>  <MolWeight> (3,542)
907.88001

>  <Cat> (3,542)
S2435

>  <Name> (3,542)
Sodium stibogluconate

>  <Synonyms> (3,542)
SSG, Stibogluconate sodium, Stibogluconate trisodium nonahydrate, Lenocta, VQD-001

>  <Target> (3,542)
phosphatase

>  <Form> (3,542)
Sodium

>  <CAS> (3,542)
16037-91-5

>  <URL> (3,542)
http://www.selleckchem.com/products/sodium-stibogluconate.html

$$$$

csChFnd80/04182514562D

 26 28  0  0  0  0  0  0  0  0999 V2000
   13.3368    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7 25  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
>  <Mol_ID> (3,543)
3549

>  <Formula> (3,543)
C18H19NO7

>  <MolWeight> (3,543)
361.34596

>  <Cat> (3,543)
S8875

>  <Name> (3,543)
MKC8866

>  <Synonyms> (3,543)
IRE1-IN-8866

>  <Target> (3,543)
IRE1

>  <Form> (3,543)
Free Base

>  <CAS> (3,543)
1338934-59-0

>  <URL> (3,543)
http://www.selleckchem.com/products/mkc8866.html

$$$$

csChFnd80/04182514562D

152158  0  0  0  0  0  0  0  0999 V2000
   13.3368   16.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   16.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   25.8986   28.5849    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9747    7.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,544)
3550

>  <Formula> (3,544)
C97H144FN33O19S2

>  <MolWeight> (3,544)
2159.5193632

>  <Cat> (3,544)
S9665

>  <Name> (3,544)
Motixafortide (BL-8040)

>  <Synonyms> (3,544)
BKT140, TF 14016, 4-fluorobenzoyl, 4F-benzoyl-TN14003, T140

>  <Target> (3,544)
Apoptosis related,Bcl-2,CDK,CXCR,ERK,MicroRNA

>  <Form> (3,544)
free base

>  <CAS> (3,544)
664334-36-5

>  <URL> (3,544)
http://www.selleckchem.com/products/motixafortide-bl-8040-.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (3,545)
3551

>  <Formula> (3,545)
C142H224N40O39S

>  <MolWeight> (3,545)
3147.60756

>  <Cat> (3,545)
S8414

>  <Name> (3,545)
PACAP 1-27

>  <Synonyms> (3,545)
N/A

>  <Target> (3,545)
cAMP

>  <Form> (3,545)
Free Base

>  <CAS> (3,545)
127317-03-7

>  <URL> (3,545)
https://www.selleckchem.com/products/pacap-1-27.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (3,546)
3552

>  <Formula> (3,546)
C203H331N63O53S

>  <MolWeight> (3,546)
4534.25554

>  <Cat> (3,546)
S8415

>  <Name> (3,546)
PACAP 1-38

>  <Synonyms> (3,546)
Pituitary Adenylate Cyclase Activating Polypeptide 38

>  <Target> (3,546)
cAMP

>  <Form> (3,546)
Free Base

>  <CAS> (3,546)
137061-48-4

>  <URL> (3,546)
https://www.selleckchem.com/products/pacap-1-38.html

$$$$

csChFnd80/04182514562D

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   19.1091    3.9147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 41 58  2  0  0  0  0
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 65 66  1  0  0  0  0
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 59 68  2  0  0  0  0
  1 69  1  0  0  0  0
 69 70  1  0  0  0  0
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 75 74  1  0  0  0  0
 70 75  2  0  0  0  0
 75 76  1  0  0  0  0
 77 76  1  0  0  0  0
 69 77  2  0  0  0  0
 78 79  1  0  0  0  0
 79 80  1  0  0  0  0
 79 81  2  0  0  0  0
M  END
>  <Mol_ID> (3,547)
3553

>  <Formula> (3,547)
C56H73N11O12S2

>  <MolWeight> (3,547)
1156.37532

>  <Cat> (3,547)
P1088

>  <Name> (3,547)
Lanreotide acetate

>  <Synonyms> (3,547)
Laromustine, Angiopeptin, BIM 23014, BIM 23014C, BM 23014, Dermopeptin, Ipstyl, ITM-014, ITM-014T, Somatulina, Somatuline, Lanreotidum

>  <Target> (3,547)
GHSR

>  <Form> (3,547)
Acetate

>  <CAS> (3,547)
2378114-72-6

>  <URL> (3,547)
https://www.selleckchem.com/products/lanreotide-acetate.html

$$$$

csChFnd80/04182514562D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.7999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.8999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
  2 11  1  0  0  0  0
  4 12  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
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 15 20  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
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 25 26  2  0  0  0  0
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 22 27  2  0  0  0  0
 27 28  1  0  0  0  0
 23 29  1  0  0  0  0
 21 22  1  0  0  0  0
 15 21  1  0  0  0  0
 14 18  1  0  0  0  0
  6 13  1  0  0  0  0
M  END
>  <Mol_ID> (3,548)
3554

>  <Formula> (3,548)
C21H23Cl2N5O

>  <MolWeight> (3,548)
432.34622

>  <Cat> (3,548)
S0063

>  <Name> (3,548)
RG3039

>  <Synonyms> (3,548)
PF-06687859, PF 6687859, Quinazoline 495

>  <Target> (3,548)
DNA/RNA Synthesis

>  <Form> (3,548)
Free Base

>  <CAS> (3,548)
1005504-62-0

>  <URL> (3,548)
https://www.selleckchem.com/products/rg3039.html

$$$$

csChFnd80/04182514562D

 26 25  0  0  0  0  0  0  0  0999 V2000
    4.3964   11.2259    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.6284   12.4983    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
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    6.7833    7.9087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8268    9.8938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9662   12.5581    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.7287   11.6563    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.0642   10.7957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3145    5.2573    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  2  0  0  0  0
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 17  5  1  1  0  0  0
 18  6  1  1  0  0  0
  7 21  1  0  0  0  0
  8 25  2  0  0  0  0
 19 13  1  6  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 23  2  0  0  0  0
 14 24  1  0  0  0  0
 15 22  1  0  0  0  0
 15 26  2  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  6  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (3,549)
3555

>  <Formula> (3,549)
C10H13N4Na2O9P

>  <MolWeight> (3,549)
410.184921

>  <Cat> (3,549)
S3327

>  <Name> (3,549)
Disodium 5'-inosinate monohydrate

>  <Synonyms> (3,549)
Inosine 5'-monophosphate disodium salt hydrate

>  <Target> (3,549)
Others

>  <Form> (3,549)
Monohydrate

>  <CAS> (3,549)
352195-40-5

>  <URL> (3,549)
https://www.selleckchem.com/products/disodium-5-inosinate-monohydrate.html

$$$$

csChFnd80/04182514562D

 11 10  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6632    4.1003    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
>  <Mol_ID> (3,550)
3556

>  <Formula> (3,550)
C7H9ClN2O

>  <MolWeight> (3,550)
172.61216

>  <Cat> (3,550)
S3346

>  <Name> (3,550)
1-Methylnicotinamide chloride

>  <Synonyms> (3,550)
1-MNA, 3-Carbamoyl-1-methylpyridin-1-ium chloride, Trigonellamide chloride

>  <Target> (3,550)
Prostaglandin Receptor

>  <Form> (3,550)
Chloride

>  <CAS> (3,550)
1005-24-9

>  <URL> (3,550)
https://www.selleckchem.com/products/1-methylnicotinamide-chloride.html

$$$$

csChFnd80/04182514562D

 68 72  0  0  0  0  0  0  0  0999 V2000
    7.0098    9.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0098    8.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2264    7.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4431    8.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4431    9.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2264   10.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8479    9.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5504    8.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6049    9.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9024    8.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9024    6.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 33  1  0  0  0  0
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 30 51  1  0  0  0  0
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M  END
>  <Mol_ID> (3,551)
3557

>  <Formula> (3,551)
C52H72N8O8

>  <MolWeight> (3,551)
937.17688

>  <Cat> (3,551)
S6949

>  <Name> (3,551)
OTX008

>  <Synonyms> (3,551)
Calixarene 0118, PTX-008

>  <Target> (3,551)
Galectin

>  <Form> (3,551)
Free Base

>  <CAS> (3,551)
286936-40-1

>  <URL> (3,551)
https://www.selleckchem.com/products/otx008.html

$$$$

csChFnd80/04182514562D

 20 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,552)
3558

>  <Formula> (3,552)
C9H16N5O5P

>  <MolWeight> (3,552)
305.227601

>  <Cat> (3,552)
S4879

>  <Name> (3,552)
Tenofovir hydrate

>  <Synonyms> (3,552)
GS-1278 hydrate

>  <Target> (3,552)
Antiviral,Reverse Transcriptase

>  <Form> (3,552)
Hydrate

>  <CAS> (3,552)
206184-49-8

>  <URL> (3,552)
http://www.selleckchem.com/products/tenofovir-hydrate.html

$$$$

csChFnd80/04182514562D

 17 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,553)
3559

>  <Formula> (3,553)
C13H14ClN3

>  <MolWeight> (3,553)
247.72336

>  <Cat> (3,553)
S5022

>  <Name> (3,553)
Varenicline Hydrochloride

>  <Synonyms> (3,553)
CP 526555 hydrochloride

>  <Target> (3,553)
AChR

>  <Form> (3,553)
Hydrochloride

>  <CAS> (3,553)
230615-23-3

>  <URL> (3,553)
http://www.selleckchem.com/products/varenicline-hydrochloride.html

$$$$

csChFnd80/04182514562D

  9  8  0  0  0  0  0  0  0  0999 V2000
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    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,554)
3560

>  <Formula> (3,554)
C5H11NO2S

>  <MolWeight> (3,554)
149.21134

>  <Cat> (3,554)
S4494

>  <Name> (3,554)
Methionine

>  <Synonyms> (3,554)
MRX-1024, D-Methionine

>  <Target> (3,554)
GABA Receptor

>  <Form> (3,554)
Free Base

>  <CAS> (3,554)
348-67-4

>  <URL> (3,554)
http://www.selleckchem.com/products/methionine.html

$$$$

csChFnd80/04182514562D

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    4.5826    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
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  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  2  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
 22  5  1  6  0  0  0
 23  6  1  6  0  0  0
  7 26  1  0  0  0  0
 24 17  1  1  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 28  2  0  0  0  0
 18 29  1  0  0  0  0
 19 27  2  0  0  0  0
 19 31  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  2  0  0  0  0
 21 30  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
>  <Mol_ID> (3,555)
3561

>  <Formula> (3,555)
C10H16N5O13P3

>  <MolWeight> (3,555)
507.181023

>  <Cat> (3,555)
S5260

>  <Name> (3,555)
ATP

>  <Synonyms> (3,555)
Adenosine-Triphosphate, Adenosine 5'-triphosphate

>  <Target> (3,555)
Immunology & Inflammation related

>  <Form> (3,555)
Free Base

>  <CAS> (3,555)
56-65-5

>  <URL> (3,555)
http://www.selleckchem.com/products/atp.html

$$$$

csChFnd80/04182514562D

 33 37  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1012    3.5059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4399    6.3018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8702    7.6924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3697    5.6835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5794    3.5206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7999    5.6159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5047    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7699    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4248    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    5.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1012    6.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6496    5.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4452    7.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3697    4.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8647    6.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6604    8.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2247    5.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7946    4.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2194    4.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0151    6.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0042    3.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 22  2  0  0  0  0
  3 10  1  0  0  0  0
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  4 15  2  0  0  0  0
  4 25  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  5 28  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 20  1  0  0  0  0
  7 25  2  0  0  0  0
  8 25  1  0  0  0  0
  8 30  1  0  0  0  0
  9 30  2  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 19  2  0  0  0  0
 18 22  1  0  0  0  0
 19 21  1  0  0  0  0
 22 29  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 28 31  1  0  0  0  0
 28 32  2  0  0  0  0
 30 33  1  0  0  0  0
 31 33  2  0  0  0  0
M  END
>  <Mol_ID> (3,556)
3562

>  <Formula> (3,556)
C24H29N7O2

>  <MolWeight> (3,556)
447.53276

>  <Cat> (3,556)
S4482

>  <Name> (3,556)
Palbociclib

>  <Synonyms> (3,556)
Ibrance, PD 0332991

>  <Target> (3,556)
CDK

>  <Form> (3,556)
Free Base

>  <CAS> (3,556)
571190-30-2

>  <URL> (3,556)
http://www.selleckchem.com/products/palbociclib.html

$$$$

csChFnd80/04182514562D

 28 30  0  0  0  0  0  0  0  0999 V2000
    6.8721    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.9379    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.7379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5100    8.3863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2195    6.2764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9990    8.3716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5261    4.0893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.7379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5100    2.6895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7960    1.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1959    1.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.8379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7947    4.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    6.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.1379    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    2.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7947    6.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5261    6.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    6.9379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0044    6.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 25  1  0  0  0  0
  3 15  1  0  0  0  0
  3 28  1  0  0  0  0
  4 23  2  0  0  0  0
  5 27  1  0  0  0  0
  6 27  2  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 20  1  0  0  0  0
  9 19  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 22  2  0  0  0  0
 15 17  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  2  0  0  0  0
 17 25  2  0  0  0  0
 18 19  1  0  0  0  0
 19 26  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (3,557)
3563

>  <Formula> (3,557)
C19H23ClFN3O4

>  <MolWeight> (3,557)
411.8550232

>  <Cat> (3,557)
S5964

>  <Name> (3,557)
Gatifloxacin hydrochloride

>  <Synonyms> (3,557)
AM-1155 hydrochloride, CG5501 hydrochloride, BMS-206584 hydrochloride, PD135432 hydrochloride

>  <Target> (3,557)
Topoisomerase

>  <Form> (3,557)
Hydrochloride

>  <CAS> (3,557)
121577-32-0

>  <URL> (3,557)
http://www.selleckchem.com/products/gatifloxacin-hydrochloride.html

$$$$

csChFnd80/04182514562D

 32 31  0  0  0  0  0  0  0  0999 V2000
    3.6729    5.5137    0.0000 Gd  0  1  0  0  0  0  0  0  0  0  0  0
    6.6009    9.9600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2383    7.8600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0259   11.3600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6393    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.3164    9.9296    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.3990    0.9279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.5255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6990    0.7130    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0714    3.0554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6009    7.1599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4706    3.5147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7761    7.1599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7761    3.7800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8133    7.8600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6009    5.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3885    7.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1706    4.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1761    7.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8133    9.2600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.1284    4.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    4.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0259    9.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3229    2.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2403    8.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4136    2.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7871    1.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8522    8.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0613    2.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 20  2  1  6  0  0  0
  3 23  1  0  0  0  0
  4 26  1  0  0  0  0
  5 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7 30  2  0  0  0  0
  8 31  2  0  0  0  0
  9 32  1  0  0  0  0
 10 32  2  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 21  1  0  0  0  0
 12 27  1  0  0  0  0
 13 19  1  0  0  0  0
 13 22  1  0  0  0  0
 13 28  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 29  1  0  0  0  0
 15 20  1  0  0  0  0
 15 23  1  1  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 20 26  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (3,558)
3564

>  <Formula> (3,558)
C18H31GdN4O9

>  <MolWeight> (3,558)
604.71014

>  <Cat> (3,558)
S3497

>  <Name> (3,558)
Gadobutrol

>  <Synonyms> (3,558)
Gadovist, Gadavist,ZK 135079

>  <Target> (3,558)
Others

>  <Form> (3,558)
Free Base

>  <CAS> (3,558)
138071-82-6

>  <URL> (3,558)
http://www.selleckchem.com/products/gadobutrol.html

$$$$

csChFnd80/04182514562D

 45 46  0  0  0  0  0  0  0  0999 V2000
    8.3932    1.3951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.2625   10.3544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    7.9294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8625    7.9294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2625    7.9294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    7.9294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0626   10.3544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    5.1293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0626    5.5045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    3.7293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    5.1293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8625   15.2042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8625    5.5045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624   12.7793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7884    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8625   12.7793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6624   10.3544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4626    7.9294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9624   16.4166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0624   10.3544    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,559)
3565

>  <Formula> (3,559)
C22H45N5O17S

>  <MolWeight> (3,559)
683.681

>  <Cat> (3,559)
S5330

>  <Name> (3,559)
Amikacin Sulfate Salt

>  <Synonyms> (3,559)
BAY 41-6551 sulfate

>  <Target> (3,559)
Antibiotics,Bacterial

>  <Form> (3,559)
Sulfate Salt

>  <CAS> (3,559)
149022-22-0

>  <URL> (3,559)
http://www.selleckchem.com/products/amikacin-sulfate-salt.html

$$$$

csChFnd80/04182514562D

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186188  1  0  0  0  0
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210212  2  0  0  0  0
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209210  1  0  0  0  0
209208  1  0  0  0  0
208213  1  0  0  0  0
213214  1  0  0  0  0
214215  1  0  0  0  0
215216  1  0  0  0  0
218217  1  0  0  0  0
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218220  1  6  0  0  0
219221  2  0  0  0  0
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222224  1  0  0  0  0
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246248  2  0  0  0  0
245247  1  1  0  0  0
245246  1  0  0  0  0
245244  1  0  0  0  0
249254  1  0  0  0  0
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250251  2  0  0  0  0
250252  1  0  0  0  0
244253  1  0  0  0  0
253254  1  0  0  0  0
257259  2  0  0  0  0
256258  1  6  0  0  0
256257  1  0  0  0  0
256255  1  0  0  0  0
255260  1  0  0  0  0
260261  1  0  0  0  0
260262  2  0  0  0  0
265267  2  0  0  0  0
264266  1  1  0  0  0
264265  1  0  0  0  0
264263  1  0  0  0  0
263268  1  0  0  0  0
268269  1  0  0  0  0
268270  1  0  0  0  0
273275  2  0  0  0  0
272274  1  1  0  0  0
272273  1  0  0  0  0
272271  1  0  0  0  0
271276  1  0  0  0  0
271277  1  0  0  0  0
278282  1  0  0  0  0
278279  1  0  0  0  0
281283  2  0  0  0  0
280282  1  0  0  0  0
280281  1  1  0  0  0
279284  1  0  0  0  0
280284  1  0  0  0  0
287289  2  0  0  0  0
286288  1  6  0  0  0
286287  1  0  0  0  0
286285  1  0  0  0  0
290295  1  0  0  0  0
290291  1  0  0  0  0
291292  2  0  0  0  0
291293  1  0  0  0  0
285294  1  0  0  0  0
294295  1  0  0  0  0
298300  2  0  0  0  0
297299  1  6  0  0  0
297298  1  0  0  0  0
297296  1  0  0  0  0
296301  1  0  0  0  0
296302  1  6  0  0  0
305307  2  0  0  0  0
304306  1  6  0  0  0
304305  1  0  0  0  0
304303  1  0  0  0  0
303308  1  0  0  0  0
308309  1  0  0  0  0
309310  2  0  0  0  0
309311  1  0  0  0  0
314316  2  0  0  0  0
313315  1  1  0  0  0
313314  1  0  0  0  0
313312  1  0  0  0  0
312317  1  0  0  0  0
M  END
>  <Mol_ID> (3,560)
3566

>  <Formula> (3,560)
C205H340N60O53

>  <MolWeight> (3,560)
4493.2633

>  <Cat> (3,560)
P1201

>  <Name> (3,560)
LL37 (Human cathelicidin)

>  <Synonyms> (3,560)
Ropocamptide

>  <Target> (3,560)
Anti-infection

>  <Form> (3,560)
Free Base

>  <CAS> (3,560)
154947-66-7

>  <URL> (3,560)
http://www.selleckchem.com/products/ll37-human.html

$$$$

csChFnd80/04182514562D

 46 47  0  0  0  0  0  0  0  0999 V2000
   19.2876    7.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8803    7.3241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1609    6.7585    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.3119    5.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5829    4.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7162    5.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9973    5.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1385    3.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9987    2.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7175    3.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1383    8.9635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5781    7.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7535    6.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3441    6.2521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4631    7.0702    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3111    8.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4539    9.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3051   10.6869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4487   11.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3000   12.8981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9029    5.1190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7869    4.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4481    3.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.1042    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7505    0.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8971    8.2319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3984    1.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7934    4.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0642    5.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6394    5.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.6845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    5.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2187    4.5809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4933    4.6027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
  1 11  2  0  0  0  0
  1 12  1  0  0  0  0
 14 15  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 13 21  2  0  0  0  0
 23 24  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 26 32  2  0  0  0  0
 22 33  2  0  0  0  0
 14 22  1  0  0  0  0
  2 13  1  0  0  0  0
 32 34  1  0  0  0  0
 27 35  1  0  0  0  0
 38 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 36 46  2  0  0  0  0
 23 36  1  0  0  0  0
M  END
>  <Mol_ID> (3,561)
3567

>  <Formula> (3,561)
C32H49N9O5

>  <MolWeight> (3,561)
639.78876

>  <Cat> (3,561)
S9803

>  <Name> (3,561)
Elamipretide (MTP-131)

>  <Synonyms> (3,561)
SS-31, D-Arg-Dmt-Lys-Phe-NH2

>  <Target> (3,561)
Mitochondrial Metabolism,Peroxidases

>  <Form> (3,561)
Free Base

>  <CAS> (3,561)
736992-21-5

>  <URL> (3,561)
http://www.selleckchem.com/products/elamipretide-mtp-131.html

$$$$

csChFnd80/04182514562D

 16 16  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    3.1312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    4.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    5.0930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1062    2.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4585    2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8108    2.9224    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.0974    3.9076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8196    1.2124    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.0320    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1196    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1719    1.5748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8108    4.3224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1631    2.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0232    3.6224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  2  0  0  0  0
M  END
>  <Mol_ID> (3,562)
3568

>  <Formula> (3,562)
C5H10N2O7P2

>  <MolWeight> (3,562)
272.089622

>  <Cat> (3,562)
S1314

>  <Name> (3,562)
Zoledronic acid (ZOL 446)

>  <Synonyms> (3,562)
ZA, Zoledronate, CGP-4244, GP42446A, ZOL 446, Zometa, Zomera, Aclasta, Reclast

>  <Target> (3,562)
Apoptosis related,Autophagy,Ras,Rho

>  <Form> (3,562)
Free Base

>  <CAS> (3,562)
118072-93-8

>  <URL> (3,562)
http://www.selleckchem.com/products/Zoledronic-Acid.html

$$$$

csChFnd80/04182514562D

 16 12  0  0  0  0  0  0  0  0999 V2000
    0.3585    0.0389    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.8728    2.8389    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1198    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    5.8576    1.5875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5824    2.8000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.3700    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7327    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3576    5.2248    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.1576    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3576    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1576    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9451    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4576    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3700    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9451    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0576    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6 14  2  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (3,563)
3569

>  <Formula> (3,563)
C6H5Na3O7

>  <MolWeight> (3,563)
258.06901

>  <Cat> (3,563)
S9489

>  <Name> (3,563)
Sodium citrate

>  <Synonyms> (3,563)
N/A

>  <Target> (3,563)
Others

>  <Form> (3,563)
Free Base

>  <CAS> (3,563)
68-04-2

>  <URL> (3,563)
N/A

$$$$

csChFnd80/04182514562D

 31 33  0  0  0  0  0  0  0  0999 V2000
    1.4000    9.3070    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.3070    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7006    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3006    9.0495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8647    6.1423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7006    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4882    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9131    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4006    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0006    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4882    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9131    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7006    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7006    6.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219    5.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2368    4.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1645    4.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9683    2.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3006    6.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1434    6.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4006    7.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7219    4.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6006    7.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7647    7.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7006    9.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3432    4.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3 13  2  0  0  0  0
  4 28  2  0  0  0  0
  4 30  1  0  0  0  0
  5 29  2  0  0  0  0
  5 31  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 16  2  0  0  0  0
  8 12  1  0  0  0  0
  8 17  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 18  2  0  0  0  0
 12 13  1  0  0  0  0
 12 19  2  0  0  0  0
 14 24  2  0  0  0  0
 14 26  1  0  0  0  0
 15 25  2  0  0  0  0
 15 27  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  2  0  0  0  0
 27 31  2  0  0  0  0
M  END
>  <Mol_ID> (3,564)
3570

>  <Formula> (3,564)
C26H22Cl2N2O

>  <MolWeight> (3,564)
449.37168

>  <Cat> (3,564)
S2967

>  <Name> (3,564)
XE991 dihydrochloride

>  <Synonyms> (3,564)
LS190926 dihydrochloride

>  <Target> (3,564)
Potassium Channel

>  <Form> (3,564)
Dihydrochloride

>  <CAS> (3,564)
122955-13-9

>  <URL> (3,564)
http://www.selleckchem.com/products/xe991-dihydrochloride.html

$$$$

csChFnd80/04182514562D

 17 15  0  0  0  0  0  0  0  0999 V2000
   10.9119    4.8210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.9210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0470    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8303    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.4210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.9210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.8210    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    5.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6136    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8303    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3 17  1  0  0  0  0
  4 17  2  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
 11  6  1  1  0  0  0
  7 14  2  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (3,565)
3571

>  <Formula> (3,565)
C9H20N4O4

>  <MolWeight> (3,565)
248.2795

>  <Cat> (3,565)
S7920

>  <Name> (3,565)
L-NMMA acetate

>  <Synonyms> (3,565)
Tilarginine Acetate, Methylarginine acetate, NG-Monomethyl-L-arginine acetate,  L-NG-monomethyl Arginine acetate,

>  <Target> (3,565)
NOS

>  <Form> (3,565)
Acetate

>  <CAS> (3,565)
53308-83-1

>  <URL> (3,565)
http://www.selleckchem.com/products/l-nmma-acetate.html

$$$$

csChFnd80/04182514562D

 64 66  0  0  0  0  0  0  0  0999 V2000
    3.4283   14.7003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2501   18.3989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6276   16.5968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    9.8002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4905    8.4002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7029    7.7002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3404    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9778    7.7002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0657    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8276    6.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6152    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8532   14.7003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8532   11.9002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0657    8.4002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4905    5.6001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368   12.0307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1279    6.3001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   14.2837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7653    5.6001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9778   10.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1902    4.2001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1902   12.6003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7653   12.6003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9995   16.0926    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3689   16.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0689   15.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1322   14.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407   14.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407   12.6003    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9590   17.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0657    9.8002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4283   11.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2781   10.5002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8532   10.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2781   11.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158   12.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4905    9.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2781    6.3001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2781    7.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9155    5.6001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4905   12.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9155    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0657    5.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7029    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695   13.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5529    6.3001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0657    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1279    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7029    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3404    5.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5529    7.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7653    8.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2781    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8532    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7653    9.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9778    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2781    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8532    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1902    5.6001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0657    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4028    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6152    5.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9778   11.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  2  0  0  0  0
  2 30  1  0  0  0  0
  3 30  2  0  0  0  0
  4 34  2  0  0  0  0
  5 39  2  0  0  0  0
  6 44  2  0  0  0  0
  7 50  2  0  0  0  0
  8 57  2  0  0  0  0
  9 61  1  0  0  0  0
 10 63  1  0  0  0  0
 11 63  2  0  0  0  0
 12 24  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 29 13  1  1  0  0  0
 13 34  1  0  0  0  0
 31 14  1  6  0  0  0
 14 39  1  0  0  0  0
 38 15  1  1  0  0  0
 15 44  1  0  0  0  0
 16 36  1  0  0  0  0
 16 51  1  0  0  0  0
 40 17  1  1  0  0  0
 17 50  1  0  0  0  0
 18 45  1  0  0  0  0
 18 51  2  0  0  0  0
 46 19  1  6  0  0  0
 19 57  1  0  0  0  0
 20 56  1  0  0  0  0
 20 64  2  0  0  0  0
 60 21  1  6  0  0  0
 22 64  1  0  0  0  0
 23 64  1  0  0  0  0
 24 25  1  0  0  0  0
 24 30  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 32 36  1  0  0  0  0
 33 35  1  0  0  0  0
 33 37  1  6  0  0  0
 35 41  1  0  0  0  0
 36 45  2  0  0  0  0
 38 39  1  0  0  0  0
 38 43  1  0  0  0  0
 40 42  1  0  0  0  0
 40 44  1  0  0  0  0
 42 48  1  0  0  0  0
 42 49  1  0  0  0  0
 43 47  1  0  0  0  0
 46 50  1  0  0  0  0
 46 52  1  0  0  0  0
 47 54  2  0  0  0  0
 47 55  1  0  0  0  0
 52 53  1  0  0  0  0
 53 56  1  0  0  0  0
 54 58  1  0  0  0  0
 55 59  2  0  0  0  0
 57 60  1  0  0  0  0
 58 61  2  0  0  0  0
 59 61  1  0  0  0  0
 60 62  1  0  0  0  0
 62 63  1  0  0  0  0
M  END
>  <Mol_ID> (3,566)
3572

>  <Formula> (3,566)
C41H62N12O11

>  <MolWeight> (3,566)
899.00478

>  <Cat> (3,566)
S9820

>  <Name> (3,566)
Angiotensin (1-7)

>  <Synonyms> (3,566)
Ang-(1-7), Angiotensin fragment 1-7

>  <Target> (3,566)
ACE,RAAS

>  <Form> (3,566)
Free Base

>  <CAS> (3,566)
51833-78-4

>  <URL> (3,566)
http://www.selleckchem.com/products/angiotensin-1-7.html

$$$$

csChFnd80/04182514562D

100103  0  0  0  0  0  0  0  0999 V2000
    6.5727   16.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2816   15.3032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0368   14.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8243   14.1823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   16.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   16.2311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2000   15.0187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   15.0187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   17.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   13.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   18.6559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   13.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   12.5938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   19.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000   12.5938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   19.8684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   21.0808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3551   11.8532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6462   10.4838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0237   12.2858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,567)
3573

>  <Formula> (3,567)
C62H98N16O22

>  <MolWeight> (3,567)
1419.53552

>  <Cat> (3,567)
P1148

>  <Name> (3,567)
BPC157

>  <Synonyms> (3,567)
Bepecin, PL 14736

>  <Target> (3,567)
Others

>  <Form> (3,567)
free base

>  <CAS> (3,567)
137525-51-0

>  <URL> (3,567)
http://www.selleckchem.com/products/bpc157.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (3,568)
3574

>  <Formula> (3,568)
C60H123N15O21

>  <MolWeight> (3,568)
1390.70652

>  <Cat> (3,568)
S6289

>  <Name> (3,568)
Gentamicin

>  <Target> (3,568)
Antiviral

>  <Form> (3,568)
free base

>  <CAS> (3,568)
1403-66-3

>  <URL> (3,568)
http://www.selleckchem.com/products/gentamicin.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (3,569)
3575

>  <Formula> (3,569)
C20H10Br2HgNa2O6

>  <MolWeight> (3,569)
752.66734

>  <Cat> (3,569)
S6872

>  <Name> (3,569)
Merbromin

>  <Synonyms> (3,569)
Mercurochrome, Merbromine, Mercurocol, Sodium mercurescein, Asceptichrome, Supercrome, Brocasept, Cinfacromin

>  <Target> (3,569)
3C-Like Protease,Bacterial

>  <Form> (3,569)
free base

>  <CAS> (3,569)
129-16-8

>  <URL> (3,569)
http://www.selleckchem.com/products/merbromin.html

$$$$

csChFnd80/04182514562D

 20 18  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,570)
3576

>  <Formula> (3,570)
C8H18N3O8P

>  <MolWeight> (3,570)
315.217581

>  <Cat> (3,570)
E0510

>  <Name> (3,570)
Cidofovir hydrate

>  <Target> (3,570)
DNA/RNA Synthesis

>  <Form> (3,570)
Dihydride

>  <CAS> (3,570)
149394-66-1

>  <URL> (3,570)
http://www.selleckchem.com/products/cidofovir-hydrate.html

$$$$
>  <Mol_ID> (3,571)
3577

>  <Cat> (3,571)
E0525

>  <Name> (3,571)
Colistin

>  <Synonyms> (3,571)
Polymyxin E

>  <Target> (3,571)
Anti-infection

>  <Form> (3,571)
free base

>  <CAS> (3,571)
1066-17-7

>  <URL> (3,571)
http://www.selleckchem.com/products/colistimethate.html

$$$$

csChFnd80/04182514562D

 10  9  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,572)
3578

>  <Formula> (3,572)
C9H18O

>  <MolWeight> (3,572)
142.23862

>  <Cat> (3,572)
E0532

>  <Name> (3,572)
Menotropin

>  <Synonyms> (3,572)
Human Menopausal Gonadotrophin

>  <Target> (3,572)
Estrogen/progestogen Receptor

>  <Form> (3,572)
free base

>  <CAS> (3,572)
61489-71-2

>  <URL> (3,572)
http://www.selleckchem.com/products/menotropin.html

$$$$

csChFnd80/04182514562D

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 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (3,573)
3579

>  <Formula> (3,573)
C20H12N2Na2O4

>  <MolWeight> (3,573)
390.29982

>  <Cat> (3,573)
E2635

>  <Name> (3,573)
Bicinchoninic acid disodium salt

>  <Target> (3,573)
Others

>  <Form> (3,573)
disodium salt

>  <CAS> (3,573)
979-88-4

>  <URL> (3,573)
http://www.selleckchem.com/products/bicinchoninic-acid-disodium-salt.html

$$$$

csChFnd80/04182514562D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.0694    2.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.3833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    0.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4281    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8530    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1098    3.0290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  5  7  1  0  0  0  0
  1 10  1  0  0  0  0
M  END
>  <Mol_ID> (3,574)
3580

>  <Formula> (3,574)
C5H9N3O2

>  <MolWeight> (3,574)
143.14386

>  <Cat> (3,574)
E2830

>  <Name> (3,574)
Cyclocreatine

>  <Target> (3,574)
Others

>  <Form> (3,574)
free base

>  <CAS> (3,574)
35404-50-3

>  <URL> (3,574)
http://www.selleckchem.com/products/cyclocreatine.html

$$$$

csChFnd80/04182514562D

 60 60  0  0  0  0  0  0  0  0999 V2000
   10.8827    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0951    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6703    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8827    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3075    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0951    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6703    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5200    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2454    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4578    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6703    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7324    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5200    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9449    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7324    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3075    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1573    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   19.3697    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1573    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5822    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3697    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9449    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7946    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9449    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0071    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7324    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1573    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2194    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0071    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4319    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6443    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8568    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.6443    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0692    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   30.2816    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0692    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4941    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.2816    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.2816    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.7065    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   32.7065    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9190    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9190    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1313    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.9190    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.1313    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.9190    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4617    4.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.2305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0924    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3924    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  6  0  0  0
 10 15  1  0  0  0  0
 10 16  1  6  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 21 24  2  0  0  0  0
 56 21  1  1  0  0  0
 23 25  1  0  0  0  0
 23 26  1  1  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  2  0  0  0  0
 32 35  1  0  0  0  0
 32 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  6  0  0  0
 42 44  1  0  0  0  0
 42 45  2  0  0  0  0
 43 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  1  0  0  0
 47 49  1  0  0  0  0
 48 50  1  0  0  0  0
 49 51  1  0  0  0  0
 49 52  2  0  0  0  0
 50 53  1  0  0  0  0
 50 54  2  0  0  0  0
 55 60  2  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 57 59  1  0  0  0  0
 58 60  1  0  0  0  0
 59 60  1  0  0  0  0
M  END
>  <Mol_ID> (3,575)
3581

>  <Formula> (3,575)
C33H54N12O15

>  <MolWeight> (3,575)
858.85326

>  <Cat> (3,575)
P1137

>  <Name> (3,575)
Thymulin

>  <Synonyms> (3,575)
FTS

>  <Target> (3,575)
CCR,Interleukins

>  <Form> (3,575)
free base

>  <CAS> (3,575)
63958-90-7

>  <URL> (3,575)
http://www.selleckchem.com/products/thymulin.html

$$$$
>  <Mol_ID> (3,576)
3582

>  <Cat> (3,576)
E0524

>  <Name> (3,576)
Spinosad

>  <Target> (3,576)
AChR,Anti-infection

>  <Form> (3,576)
free base

>  <CAS> (3,576)
168316-95-8

>  <URL> (3,576)
http://www.selleckchem.com/products/spinosad.html

$$$$

csChFnd80/04182514562D

 35 40  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7563    3.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7563    5.3326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4248    5.7652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0352    4.7632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1679    5.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0215    6.9784    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7425    7.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6099    6.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9081    5.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1502    7.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2448    2.3713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7818    5.7613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9937    7.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 17  1  0  0  0  0
 19 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 19 25  1  1  0  0  0
  2 26  1  1  0  0  0
  5 27  1  1  0  0  0
  9 28  1  1  0  0  0
 12 29  1  1  0  0  0
 23 30  1  1  0  0  0
 10 31  1  6  0  0  0
 11 32  1  6  0  0  0
 16 33  1  6  0  0  0
 17 34  1  6  0  0  0
 20 35  1  6  0  0  0
M  END
>  <Mol_ID> (3,577)
3583

>  <Formula> (3,577)
C27H43NO2

>  <MolWeight> (3,577)
413.63582

>  <Cat> (3,577)
S3309

>  <Name> (3,577)
Solasodine

>  <Synonyms> (3,577)
Purapuridine, Solancarpidine, Solasodin, Salasodine, Salasdine

>  <Target> (3,577)
Akt,MicroRNA,MMP,PI3K

>  <Form> (3,577)
free base

>  <CAS> (3,577)
126-17-0

>  <URL> (3,577)
http://www.selleckchem.com/products/solasodine.html

$$$$

csChFnd80/04182514562D

 29 29  0  0  0  0  0  0  0  0999 V2000
   26.8580    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6456    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4332    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0083    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.2829    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.4953    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2499    3.1246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9584    7.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1355    8.7876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.0704    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0704    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2829    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2829    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4953    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4953    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8580    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5791    2.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7117    4.1923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6423    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3423    4.4833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.4271    4.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0348    4.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9965    5.5361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2119    5.2435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1736    6.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7813    6.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   20.0277    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   20.0277    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  8 20  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  3  0  0  0  0
  9 27  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
>  <Mol_ID> (3,578)
3584

>  <Formula> (3,578)
C18H21Cl2N7O2

>  <MolWeight> (3,578)
438.31104

>  <Cat> (3,578)
S7178

>  <Name> (3,578)
Prexasertib HCl (LY2606368)

>  <Synonyms> (3,578)
N/A

>  <Target> (3,578)
Chk

>  <Form> (3,578)
dihydrochloride

>  <CAS> (3,578)
1234015-54-3

>  <URL> (3,578)
http://www.selleckchem.com/products/ly2606368.html

$$$$

csChFnd80/04182514562D

 35 36  0  0  0  0  0  0  0  0999 V2000
   13.7317    5.1915    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.2229    4.6186    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   15.5442    6.5794    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.4827    6.0585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9445    5.0285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9087    6.9307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4573    5.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0059    4.6118    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.3114    6.4658    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.1518    3.9172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5772    4.3054    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5683    2.9055    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3515    2.2132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1435    2.9209    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.8902    2.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3646    0.7550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0437    5.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8847    3.6192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5726    3.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5301    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3181    4.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2408    2.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2196    0.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3604    3.6132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1238    1.5210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7072    1.5172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  2  0  0  0  0
 16  4  1  6  0  0  0
 19  5  1  1  0  0  0
  6 26  2  0  0  0  0
  7 30  1  0  0  0  0
  8 32  2  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  1  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 26  1  0  0  0  0
 17 19  1  0  0  0  0
 18 21  1  0  0  0  0
 20 25  1  0  0  0  0
 20 27  1  1  0  0  0
 20 28  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 29  2  0  0  0  0
 26 30  1  0  0  0  0
 28 31  2  0  0  0  0
 29 32  1  0  0  0  0
 31 32  1  0  0  0  0
 14 33  1  1  0  0  0
 15 34  1  6  0  0  0
 13 35  1  6  0  0  0
M  END
>  <Mol_ID> (3,579)
3585

>  <Formula> (3,579)
C21H27Na2O8P

>  <MolWeight> (3,579)
484.387581

>  <Cat> (3,579)
S5961

>  <Name> (3,579)
Prednisolone disodium phosphate

>  <Synonyms> (3,579)
Hydeltrasol, Prednisolone 21-phosphate disodium

>  <Target> (3,579)
Anti-infection

>  <Form> (3,579)
Phosphate

>  <CAS> (3,579)
125-02-0

>  <URL> (3,579)
http://www.selleckchem.com/products/prednisolone-disodium-phosphate.html

$$$$

csChFnd80/04182514562D

 27 29  0  0  0  0  0  0  0  0999 V2000
    0.7000    3.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.6406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    5.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    5.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    7.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    7.0655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2306    0.9368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2710    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4834    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1923    2.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7624    0.1306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2929    3.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 14  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  3  0  0  0  0
M  END
>  <Mol_ID> (3,580)
3586

>  <Formula> (3,580)
C18H19N7O2

>  <MolWeight> (3,580)
365.38916

>  <Cat> (3,580)
S6385

>  <Name> (3,580)
Prexasertib (LY2606368)

>  <Synonyms> (3,580)
ACR 368

>  <Target> (3,580)
Chk,S6 Kinase

>  <Form> (3,580)
Free base

>  <CAS> (3,580)
1234015-52-1

>  <URL> (3,580)
http://www.selleckchem.com/products/prexasertib-ly2606368.html

$$$$

csChFnd80/04182514562D

 14 12  0  0  0  0  0  0  0  0999 V2000
    2.4264    0.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6384    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8527    0.6988    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4264    3.3518    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6384    4.0482    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2133    4.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4264    1.9501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8527    3.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6384    5.4515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133    5.4515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0672    4.0482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  1  0  0  0
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  6 10  1  1  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
M  END
>  <Mol_ID> (3,581)
3587

>  <Formula> (3,581)
C6H13NO6S

>  <MolWeight> (3,581)
227.23552

>  <Cat> (3,581)
E0178

>  <Name> (3,581)
Cysteamine bitartrate

>  <Synonyms> (3,581)
Mercaptamine bitartrate

>  <Target> (3,581)
Others

>  <Form> (3,581)
Bitartrate

>  <CAS> (3,581)
27761-19-9

>  <URL> (3,581)
http://www.selleckchem.com/products/cysteamine-bitartrate.html

$$$$

csChFnd80/04182514562D

101 95  0  0  0  0  0  0  0  0999 V2000
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    8.7224   10.7725    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   18.6597   10.6524    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    5.2149    0.8384    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   10.6805   10.3155    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.0443    6.7055    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0443    5.3055    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  CFW  50 BOND_GSTEREO 4
M  END
>  <Mol_ID> (3,582)
3588

>  <Formula> (3,582)
C31H43N3Na10O49S8

>  <MolWeight> (3,582)
1728.08152

>  <Cat> (3,582)
S3736

>  <Name> (3,582)
Fondaparinux Sodium (Org 31540)

>  <Synonyms> (3,582)
Natural heparin pentasaccharide Sodium, Fondaparin sodium, SR-90107A

>  <Target> (3,582)
Factor Xa

>  <Form> (3,582)
Sodium salt

>  <CAS> (3,582)
114870-03-0

>  <URL> (3,582)
http://www.selleckchem.com/products/fondaparinux-sodium.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (3,583)
3590

>  <Formula> (3,583)
C182H300N56O45S

>  <MolWeight> (3,583)
4024.7426

>  <Cat> (3,583)
S8416

>  <Name> (3,583)
PACAP 6-38

>  <Synonyms> (3,583)
N/A

>  <Target> (3,583)
cAMP

>  <Form> (3,583)
Free base

>  <CAS> (3,583)
143748-18-9

>  <URL> (3,583)
http://www.selleckchem.com/products/pacap-6-38.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (3,584)
3591

>  <Formula> (3,584)
C62H88N14O10

>  <MolWeight> (3,584)
1189.44992

>  <Cat> (3,584)
S8505

>  <Name> (3,584)
LY2510924

>  <Synonyms> (3,584)
N/A

>  <Target> (3,584)
CXCR

>  <Form> (3,584)
Free base

>  <CAS> (3,584)
1088715-84-7

>  <URL> (3,584)
http://www.selleckchem.com/products/ly2510924.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (3,585)
3592

>  <Formula> (3,585)
C84H118N24O21S2

>  <MolWeight> (3,585)
1864.11392

>  <Cat> (3,585)
S9725

>  <Name> (3,585)
Balixafortide (POL6326)

>  <Synonyms> (3,585)
N/A

>  <Target> (3,585)
CXCR

>  <Form> (3,585)
Free base

>  <CAS> (3,585)
1051366-32-5

>  <URL> (3,585)
http://www.selleckchem.com/products/balixafortide-pol6326.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (3,586)
3593

>  <Formula> (3,586)
C32H55N9O10

>  <MolWeight> (3,586)
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>  <Cat> (3,586)
E2035

>  <Name> (3,586)
Larazotide

>  <Synonyms> (3,586)
AT-1001

>  <Target> (3,586)
Others

>  <Form> (3,586)
Free base

>  <CAS> (3,586)
258818-34-7

>  <URL> (3,586)
http://www.selleckchem.com/products/larazotide.html

$$$$

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C74H100ClN17O18

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Cetrorelix Acetate

>  <Synonyms> (3,587)
Ac-3-(2-naphthyl)-D-Ala-4-Chloro-D-Phe-3(3-pyridyl)-D-Ala-Ser-Tyr-D-Cit-Leu-Arg-Pro-D-Ala-NH2

>  <Target> (3,587)
GNRH Receptor

>  <Form> (3,587)
Acetate

>  <CAS> (3,587)
130143-01-0

>  <URL> (3,587)
http://www.selleckchem.com/peptide/cetrorelix-acetate.html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (3,588)
3595

>  <Formula> (3,588)
C50H69N15O9

>  <MolWeight> (3,588)
1024.17796

>  <Cat> (3,588)
P1027

>  <Name> (3,588)
Melanotan II

>  <Synonyms> (3,588)
MT-II

>  <Target> (3,588)
5-alpha Reductase

>  <Form> (3,588)
Free base

>  <CAS> (3,588)
121062-08-6

>  <URL> (3,588)
http://www.selleckchem.com/peptide/Melanotan-II(Melanotan-2).html

$$$$

csChFnd80/04182514562D

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M  END
>  <Mol_ID> (3,589)
3596

>  <Formula> (3,589)
C32H36N8O2

>  <MolWeight> (3,589)
564.68064

>  <Cat> (3,589)
S3570

>  <Name> (3,589)
ARRY-382

>  <Synonyms> (3,589)
N/A

>  <Target> (3,589)
CSF-1R

>  <Form> (3,589)
Free base

>  <CAS> (3,589)
1313407-95-2

>  <URL> (3,589)
http://www.selleckchem.com/products/arry-382.html

$$$$

csChFnd80/04182514562D

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3597

>  <Formula> (3,590)
C62H84N14O6

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1121.42056

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S7089

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IAP

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>  <CAS> (3,590)
957135-43-2

>  <URL> (3,590)
http://www.selleckchem.com/products/sm-164.html

$$$$

csChFnd80/04182514562D

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3598

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C18H24N2O4S

>  <MolWeight> (3,591)
364.45916

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S9464

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Tranylcypromine Sulfate

>  <Synonyms> (3,591)
Parnate

>  <Target> (3,591)
MAO

>  <Form> (3,591)
Sulfate

>  <CAS> (3,591)
13492-01-8

>  <URL> (3,591)
http://www.selleckchem.com/products/tranylcypromine-sulfate.html

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csChFnd80/04182514562D

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>  <Formula> (3,592)
C21H21FN6O3

>  <MolWeight> (3,592)
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N/A

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c-RET,Src

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>  <CAS> (3,592)
2359650-19-2

>  <URL> (3,592)
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csChFnd80/04182514562D

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 22  7  2  0  0  0  0
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 14  8  1  0  0  0  0
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M  END
>  <Mol_ID> (3,593)
3600

>  <Formula> (3,593)
C12H6N2O8SSr2

>  <MolWeight> (3,593)
513.48964

>  <Cat> (3,593)
S2050

>  <Name> (3,593)
Strontium Ranelate

>  <Synonyms> (3,593)
N/A

>  <Target> (3,593)
Calcium Channel

>  <Form> (3,593)
Free base

>  <CAS> (3,593)
135459-87-9

>  <URL> (3,593)
http://www.selleckchem.com/products/strontium-ranelate-protelos.html

$$$$

csChFnd80/04182514562D

  9  8  0  0  0  0  0  0  0  0999 V2000
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  5  9  1  0  0  0  0
M  END
>  <Mol_ID> (3,594)
3601

>  <Formula> (3,594)
C4H9N3O2

>  <MolWeight> (3,594)
131.13316

>  <Cat> (3,594)
E1223

>  <Name> (3,594)
RGX-202

>  <Target> (3,594)
Apoptosis related

>  <Form> (3,594)
Free base

>  <CAS> (3,594)
353-09-3

>  <URL> (3,594)
https://www.selleckchem.com/products/rgx-202.html

$$$$

csChFnd80/04182514562D

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 24 25  1  0  0  0  0
 26 27  2  0  0  0  0
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 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  2  0  0  0  0
 35 37  2  0  0  0  0
 36 37  1  0  0  0  0
M  END
>  <Mol_ID> (3,595)
3602

>  <Formula> (3,595)
C30H27N5O2

>  <MolWeight> (3,595)
489.56768

>  <Cat> (3,595)
S9872

>  <Name> (3,595)
AG-270

>  <Target> (3,595)
MAT2A

>  <Form> (3,595)
Free base

>  <CAS> (3,595)
2201056-66-6

>  <URL> (3,595)
https://www.selleckchem.com/products/ag-270.html

$$$$

csChFnd80/04182514562D

 31 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,596)
3603

>  <Formula> (3,596)
C19H17F2N3NaO5

>  <MolWeight> (3,596)
428.3419564

>  <Cat> (3,596)
E4468

>  <Name> (3,596)
Cabotegravir Sodium

>  <Synonyms> (3,596)
GSK-1265744 sodium

>  <Target> (3,596)
Integrase

>  <Form> (3,596)
sodium salt

>  <CAS> (3,596)
1051375-13-3

>  <URL> (3,596)
https://www.selleckchem.com/products/cabotegravir-sodium.html

$$$$

csChFnd80/04182514562D

  2  1  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 K   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
M  END
>  <Mol_ID> (3,597)
3604

>  <Formula> (3,597)
ClK

>  <MolWeight> (3,597)
74.5513

>  <Cat> (3,597)
E4470

>  <Name> (3,597)
Potassium Chloride

>  <Target> (3,597)
Others

>  <Form> (3,597)
Potassium

>  <CAS> (3,597)
7447-40-7

>  <URL> (3,597)
https://www.selleckchem.com/products/potassium-chloride.html

$$$$

csChFnd80/04182514562D

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    6.0622    8.2125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8498    8.9125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    6.8125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6374    8.2125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8498    6.1125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6374    6.8125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8498    1.4000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
 31  1  1  6  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  6  7  1  0  0  0  0
 32  6  1  6  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 11 12  1  0  0  0  0
 33 11  1  1  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 16 17  1  0  0  0  0
 34 16  1  6  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 21 22  1  0  0  0  0
 35 21  1  6  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 26 27  1  0  0  0  0
 36 26  1  1  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (3,598)
3605

>  <Formula> (3,598)
C6H20NaO25P6

>  <MolWeight> (3,598)
701.040336

>  <Cat> (3,598)
E4111

>  <Name> (3,598)
Phytic acid (dodecasodium salt hydrate)

>  <Synonyms> (3,598)
Inositol hexaphosphate dodecasodium hydrate

>  <Target> (3,598)
Xanthine Oxidase

>  <Form> (3,598)
dodecasodium salt

>  <CAS> (3,598)
123408-98-0

>  <URL> (3,598)
https://www.selleckchem.com/products/phytic-acid-dodecasodium-salt-hydrate.html

$$$$

csChFnd80/04182514562D

  9  8  0  0  1  0  0  0  0  0999 V2000
    2.4249    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2125    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (3,599)
3606

>  <Formula> (3,599)
C6H13NO2

>  <MolWeight> (3,599)
131.17292

>  <Cat> (3,599)
E4258

>  <Name> (3,599)
L-Norleucine

>  <Synonyms> (3,599)
L-Norleucine

>  <Target> (3,599)
Endogenous Metabolite

>  <Form> (3,599)
free base

>  <CAS> (3,599)
327-57-1

>  <URL> (3,599)
https://www.selleckchem.com/products/l-norleucine.html

$$$$

csChFnd80/04182514562D

 30 30  0  0  1  0  0  0  0  0999 V2000
    9.4577    1.6529    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7394    4.8961    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.1114    4.3919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1572    2.1571    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.9934    1.2626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6935    3.4172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4887    2.5897    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5293    1.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8256    1.7245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7245    3.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5899    0.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8607    2.0856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7798    3.9593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2934    3.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1262    2.0856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8437    3.1706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8452    1.1185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9367    0.8865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5574    2.5500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0939    0.8989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5501    3.7568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4562    4.3142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8990    3.2205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7642    0.5572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8581    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4154    1.0937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9934    0.3945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7832    4.1193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2038    4.1193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 13  1  0  0  0  0
  3 13  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  5 28  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  6  0  0  0
  7 16  1  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  2  0  0  0  0
 14 29  1  0  0  0  0
M  END
>  <Mol_ID> (3,600)
3607

>  <Formula> (3,600)
C9H15N3O2S

>  <MolWeight> (3,600)
229.2993

>  <Cat> (3,600)
E2759

>  <Name> (3,600)
L-(+)-Ergothioneine

>  <Synonyms> (3,600)
Ergothioneine

>  <Target> (3,600)
Others

>  <Form> (3,600)
Free base 

>  <CAS> (3,600)
497-30-3

>  <URL> (3,600)
https://www.selleckchem.com/products/l--ergothioneine.html

$$$$

csChFnd80/04182514562D

  5  3  0  0  0  0  0  0  0  0999 V2000
    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.5001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
M  END
>  <Mol_ID> (3,601)
3608

>  <Formula> (3,601)
CH2NaO3

>  <MolWeight> (3,601)
85.01455

>  <Cat> (3,601)
E2895

>  <Name> (3,601)
Sodium Bicarbonate

>  <Synonyms> (3,601)
Armex Blast Media Flow Formula XL, BI-CF 40E, BI-H 40E, Bakeshure 180, Sodium Hydrogen Carbonate, Sodium hydrogen carbonate

>  <Target> (3,601)
Others

>  <Form> (3,601)
Free base 

>  <CAS> (3,601)
144-55-8

>  <URL> (3,601)
https://www.selleckchem.com/products/sodium-bicarbonate.html

$$$$

csChFnd80/04182514562D

  6  4  0  0  0  0  0  0  0  0999 V2000
    1.4000    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
M  END
>  <Mol_ID> (3,602)
3609

>  <Formula> (3,602)
H5NO4S

>  <MolWeight> (3,602)
115.109

>  <Cat> (3,602)
E4018

>  <Name> (3,602)
Ammonium sulfate

>  <Synonyms> (3,602)
Mascagnite

>  <Target> (3,602)
Others

>  <Form> (3,602)
Ammonium

>  <CAS> (3,602)
7783-20-2

>  <URL> (3,602)
https://www.selleckchem.com/products/ammonium-sulfate.html

$$$$
>  <Mol_ID> (3,603)
3610

>  <Cat> (3,603)
S4444

>  <Name> (3,603)
Hypromellose

>  <Synonyms> (3,603)
Hydroxypropyl Methyl Cellulose, HPMC, Celacol HPM 5000, Hydroxypropylmethyl cellulose

>  <Target> (3,603)
others

>  <Form> (3,603)
Free Base

>  <CAS> (3,603)
9004-65-3

>  <URL> (3,603)
https://www.selleckchem.com/products/hypromellose.html

$$$$
