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PARP

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MEK

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5

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Nintedanib (BIBF 1120)

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N/A

>  <Target> (5)
VEGFR, PDGFR, FGFR

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Free Base

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http://www.selleckchem.com/products/BIBF1120.html

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

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untitled.cdx

$$$$
Bosutinib (SKI-606).cdx
csChFnd80/09011709562D

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>  <Mol_ID> (6)
6

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>  <Target> (6)
Src

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Free Base

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

>  <CAS Number> (6)
380843-75-4

>  <ALogP> (6)
4.883

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4

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1

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Bosutinib (SKI-606).cdx

$$$$
untitled.cdx
csChFnd80/09011709562D

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>  <Mol_ID> (7)
7

>  <Formula> (7)
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>  <MolWeight> (7)
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>  <Item Name> (7)
Cediranib (AZD2171)

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Recentin

>  <Target> (7)
VEGFR, Flt

>  <Form> (7)
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>  <URL> (7)
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>  <CAS Number> (7)
288383-20-0

>  <ALogP> (7)
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>  <Name> (7)
untitled.cdx

$$$$
CI1040.cdx
csChFnd80/09011709562D

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MEK

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Free Base

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http://www.selleckchem.com/products/CI-1040-(PD184352).html

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212631-79-3

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4.907

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CI1040.cdx

$$$$
Dasatinib.cdx
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9

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>  <MolWeight> (9)
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>  <Item Name> (9)
Dasatinib (BMS-354825)

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S1021

>  <Synonyms> (9)
Sprycel

>  <Target> (9)
Src, Bcr-Abl, c-Kit

>  <Form> (9)
Free Base

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

>  <CAS Number> (9)
302962-49-8

>  <ALogP> (9)
3.439

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3

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Dasatinib.cdx

$$$$

csChFnd80/09011709562D

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>  <Mol_ID> (10)
10

>  <Formula> (10)
C21H21FN6O

>  <MolWeight> (10)
392.4294432

>  <Item Name> (10)
Dovitinib (TKI-258, CHIR-258)

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S1018

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CHIR-258

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c-Kit, FGFR, Flt, VEGFR, PDGFR

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Citrate

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

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

>  <ALogP> (10)
1.781

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2

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3

>  <Num_RotatableBonds> (10)
2

$$$$
untitled.cdx
csChFnd80/09011709562D

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>  <Mol_ID> (11)
11

>  <Formula> (11)
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>  <MolWeight> (11)
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>  <Item Name> (11)
Gefitinib (ZD1839)

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ZD-1839

>  <Target> (11)
EGFR

>  <Form> (11)
Free Base

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

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untitled.cdx

$$$$
untitled.cdx
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Bcl-2 

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Free Base

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852808-04-9

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$$$$
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>  <Item Name> (14)
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796967-16-3

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$$$$
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M  END
>  <Mol_ID> (18)
18

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C21H23N3O2

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349.42622

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Panobinostat (LBH589)

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S1030

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N/A

>  <Target> (18)
HDAC

>  <Form> (18)
Free Base

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http://www.selleckchem.com/products/LBH-589.html

>  <CAS Number> (18)
404950-80-7

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3.194

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1

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3

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7

>  <Name> (18)
untitled.cdx

$$$$
Motesanib Diphosphate(AMG-706).cdx
csChFnd80/09011709562D

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M  END
>  <Mol_ID> (19)
19

>  <Formula> (19)
C22H29N5O9P2

>  <MolWeight> (19)
569.441282

>  <Item Name> (19)
Motesanib Diphosphate (AMG-706)

>  <Catalog Number> (19)
S1032

>  <Synonyms> (19)
AMG-706

>  <Target> (19)
VEGFR, PDGFR, c-Kit

>  <Form> (19)
Diphosphate

>  <URL> (19)
http://www.selleckchem.com/products/Motesanib-Diphosphate.html

>  <CAS Number> (19)
857876-30-3

>  <ALogP> (19)
1.783

>  <HBA_Count> (19)
3

>  <HBD_Count> (19)
3

>  <Num_RotatableBonds> (19)
5

>  <Name> (19)
Motesanib Diphosphate(AMG-706).cdx

$$$$
untitled.cdx
csChFnd80/09011709562D

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M  END
>  <Mol_ID> (20)
20

>  <Formula> (20)
C28H22F3N7O

>  <MolWeight> (20)
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>  <Item Name> (20)
Nilotinib (AMN-107)

>  <Catalog Number> (20)
S1033

>  <Synonyms> (20)
Tasigna

>  <Target> (20)
Bcr-Abl

>  <Form> (20)
Free Base

>  <URL> (20)
http://www.selleckchem.com/products/Nilotinib.html

>  <CAS Number> (20)
641571-10-0

>  <ALogP> (20)
5.084

>  <HBA_Count> (20)
5

>  <HBD_Count> (20)
2

>  <Num_RotatableBonds> (20)
7

>  <Name> (20)
untitled.cdx

$$$$
untitled.cdx
csChFnd80/09011709562D

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21

>  <Formula> (21)
C21H24ClN7O2S

>  <MolWeight> (21)
473.97896

>  <Item Name> (21)
Pazopanib HCl

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S1035

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GW786034

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

>  <Form> (21)
Hydrochloride

>  <URL> (21)
http://www.selleckchem.com/products/Pazopanib-Hydrochloride.html

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635702-64-6

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4.123

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2

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untitled.cdx

$$$$
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>  <Mol_ID> (22)
22

>  <Formula> (22)
C16H14F3IN2O4

>  <MolWeight> (22)
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>  <Item Name> (22)
PD0325901

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S1036

>  <Synonyms> (22)
N/A

>  <Target> (22)
MEK

>  <Form> (22)
Free Base

>  <URL> (22)
http://www.selleckchem.com/products/PD-0325901.html

>  <CAS Number> (22)
391210-10-9

>  <ALogP> (22)
2.578

>  <HBA_Count> (22)
2

>  <HBD_Count> (22)
4

>  <Num_RotatableBonds> (22)
7

>  <Name> (22)
untitled.cdx

$$$$
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csChFnd80/09011709562D

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>  <Mol_ID> (23)
23

>  <Formula> (23)
C19H16N4O3

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>  <Item Name> (23)
PI-103

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S1038

>  <Synonyms> (23)
N/A

>  <Target> (23)
DNA-PK, PI3K, mTOR

>  <Form> (23)
Free Base

>  <URL> (23)
http://www.selleckchem.com/products/PI-103.html

>  <CAS Number> (23)
371935-74-9

>  <ALogP> (23)
2.798

>  <HBA_Count> (23)
5

>  <HBD_Count> (23)
1

>  <Num_RotatableBonds> (23)
2

>  <Name> (23)
1.cdx

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24

>  <Formula> (24)
C5H6ClNO5RRu

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>  <Item Name> (24)
CORM-3

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S7448

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N/A

>  <Target> (24)
Immunology & Inflammation related

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Complex

>  <URL> (24)
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>  <CAS Number> (24)
475473-26-8

>  <ALogP> (24)
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1

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3

>  <Name> (24)
S7448.cdx

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M  END
>  <Mol_ID> (25)
25

>  <Formula> (25)
C51H79NO13

>  <MolWeight> (25)
914.17186

>  <Item Name> (25)
Rapamycin (Sirolimus)

>  <Catalog Number> (25)
S1039

>  <Synonyms> (25)
N/A

>  <Target> (25)
mTOR

>  <Form> (25)
Free Base

>  <URL> (25)
http://www.selleckchem.com/products/Rapamycin.html

>  <CAS Number> (25)
53123-88-9

>  <ALogP> (25)
6.295

>  <HBA_Count> (25)
10

>  <HBD_Count> (25)
2

>  <Num_RotatableBonds> (25)
6

>  <Name> (25)
RAPAMYCIN.cdx

$$$$

csChFnd80/09011709562D

 43 45  0  0  0  0  0  0  0  0999 V2000
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 28 23  1  0  0  0  0
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 30 32  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 33 34  2  0  0  0  0
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 40 42  2  0  0  0  0
 40 43  2  0  0  0  0
M  END
>  <Mol_ID> (26)
26

>  <Formula> (26)
C28H24ClF3N4O6S

>  <MolWeight> (26)
637.0265696

>  <Item Name> (26)
Sorafenib Tosylate

>  <Catalog Number> (26)
S1040

>  <Synonyms> (26)
Bay 43-9006

>  <Target> (26)
VEGFR, PDGFR, Raf

>  <Form> (26)
Tosylate

>  <URL> (26)
http://www.selleckchem.com/products/Sorafenib-Tosylate.html

>  <CAS Number> (26)
475207-59-1

>  <ALogP> (26)
5.824

>  <HBA_Count> (26)
4

>  <HBD_Count> (26)
3

>  <Num_RotatableBonds> (26)
7

$$$$
Trichostatin A.cdx
csChFnd80/09011709562D

 22 22  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6415    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  2  7  1  0  0  0  0
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 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 11 22  1  1  0  0  0
M  END
>  <Mol_ID> (27)
27

>  <Formula> (27)
C17H22N2O3

>  <MolWeight> (27)
302.36818

>  <Item Name> (27)
Trichostatin A (TSA)

>  <Catalog Number> (27)
S1045

>  <Synonyms> (27)
TSA

>  <Target> (27)
HDAC

>  <Form> (27)
Free Base

>  <URL> (27)
http://www.selleckchem.com/products/Trichostatin-A.html

>  <CAS Number> (27)
58880-19-6

>  <ALogP> (27)
2.772

>  <HBA_Count> (27)
2

>  <HBD_Count> (27)
1

>  <Num_RotatableBonds> (27)
6

>  <Name> (27)
Trichostatin A.cdx

$$$$
untitled.cdx
csChFnd80/09011709562D

 30 33  0  0  0  0  0  0  0  0999 V2000
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   13.3157    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7364    0.0024    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  8 11  1  0  0  0  0
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 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
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 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
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 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 24 29  1  0  0  0  0
 26 30  1  0  0  0  0
M  END
>  <Mol_ID> (28)
28

>  <Formula> (28)
C22H24BrFN4O2

>  <MolWeight> (28)
475.3539632

>  <Item Name> (28)
Vandetanib (ZD6474)

>  <Catalog Number> (28)
S1046

>  <Synonyms> (28)
ZD6474

>  <Target> (28)
VEGFR

>  <Form> (28)
Free Base

>  <URL> (28)
http://www.selleckchem.com/products/Vandetanib.html

>  <CAS Number> (28)
443913-73-3

>  <ALogP> (28)
5.087

>  <HBA_Count> (28)
4

>  <HBD_Count> (28)
1

>  <Num_RotatableBonds> (28)
6

>  <Name> (28)
untitled.cdx

$$$$
vorinostat.cdx
csChFnd80/09011709562D

 19 19  0  0  0  0  0  0  0  0999 V2000
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C14H20N2O3

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S1047

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Zolinza, MK-0683

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HDAC

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Free Base

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http://www.selleckchem.com/products/Vorinostat-(SAHA).html

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149647-78-9

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N/A

>  <Target> (30)
Aurora Kinase

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untitled.cdx

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C14H23Cl2N3O

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N/A

>  <Target> (31)
ROCK

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Dihydrochloride

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>  <Formula> (32)
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HSP

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PKC

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Free Base

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170364-57-5

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PARP

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c-Kit, PDGFR, FGFR, FAK

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790299-79-5

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45

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568.0869

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S1080

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PKI-SU11274

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c-Met

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Free Base

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http://www.selleckchem.com/products/SU11274.html

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658084-23-2

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3.477

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>  <Mol_ID> (46)
46

>  <Formula> (46)
C19H14Cl2N2O3S

>  <MolWeight> (46)
421.29706

>  <Item Name> (46)
Vismodegib (GDC-0449)

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S1082

>  <Synonyms> (46)
N/A

>  <Target> (46)
Hedgehog, P-gp

>  <Form> (46)
Free Base

>  <URL> (46)
http://www.selleckchem.com/products/GDC-0449.html

>  <CAS Number> (46)
879085-55-9

>  <ALogP> (46)
4.265

>  <HBA_Count> (46)
4

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1

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>  <Name> (46)
untitled.cdx

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Brivanib.cdx
csChFnd80/09011709562D

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Brivanib (BMS-540215)

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S1084

>  <Synonyms> (47)
N/A

>  <Target> (47)
VEGFR, FGFR

>  <Form> (47)
Free Base

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

>  <CAS Number> (47)
649735-46-6

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4

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2

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5

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Brivanib.cdx

$$$$
untitled.cdx
csChFnd80/09011709562D

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>  <Mol_ID> (48)
48

>  <Formula> (48)
C15H14N2O4S

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>  <Item Name> (48)
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S1085

>  <Synonyms> (48)
N/A

>  <Target> (48)
HDAC

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Free Base

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csChFnd80/09011709562D

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49

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C7H5IN2O3

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SAR240550

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PARP

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BSI-201.cdx

$$$$
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HDAC

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783355-60-2

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ATM

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$$$$
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HDAC

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S1106

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AR-12

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PDK-1

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Free Base

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http://www.selleckchem.com/products/OSU-03012.html

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742112-33-0

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5.212

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2

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2

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5

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OSU 03012.cdx

$$$$
U0126-EtOH.cdx
csChFnd80/09011709562D

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S1102

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MEK

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Ethanolate

>  <URL> (62)
http://www.selleckchem.com/products/U0126.html

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1173097-76-1

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U0126-EtOH.cdx

$$$$
untitled.cdx
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>  <Mol_ID> (63)
63

>  <Formula> (63)
C26H30N6O3

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>  <Item Name> (63)
Danusertib (PHA-739358)

>  <Catalog Number> (63)
S1107

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N/A

>  <Target> (63)
Aurora Kinase, FGFR, Bcr-Abl, c-RET, Src

>  <Form> (63)
Free Base

>  <URL> (63)
http://www.selleckchem.com/products/PHA-739358(Danusertib).html

>  <CAS Number> (63)
827318-97-8

>  <ALogP> (63)
2.337

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4

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2

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untitled.cdx

$$$$
untitled.cdx
csChFnd80/09011709562D

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64

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C28H39N7O3

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BI 2536

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PLK

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Everolimus.cdx
csChFnd80/09011709562D

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mTOR

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Everolimus.cdx

$$$$
TW 37.cdx
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TW 37.cdx

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HDAC

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Sirtuin

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Hydrochloride

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1001645-58-4

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EGFR

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s1023.cdx

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M  END
>  <Mol_ID> (79)
79

>  <Formula> (79)
C31H43N3O8

>  <MolWeight> (79)
585.68842

>  <Item Name> (79)
17-AAG (Tanespimycin)

>  <Catalog Number> (79)
S1141

>  <Synonyms> (79)
N/A

>  <Target> (79)
HSP

>  <Form> (79)
Free Base

>  <URL> (79)
http://www.selleckchem.com/products/17-AAG(Geldanamycin).html

>  <CAS Number> (79)
75747-14-7

>  <ALogP> (79)
2.524

>  <HBA_Count> (79)
7

>  <HBD_Count> (79)
4

>  <Num_RotatableBonds> (79)
7

>  <Name> (79)
untitled.cdx

$$$$

csChFnd80/09011709562D

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M  END
>  <Mol_ID> (80)
80

>  <Formula> (80)
C22H24FN5O4

>  <MolWeight> (80)
441.4554632

>  <Item Name> (80)
Brivanib alaninate (BMS-582664)

>  <Catalog Number> (80)
S1138

>  <Synonyms> (80)
N/A

>  <Target> (80)
VEGFR, FGFR

>  <Form> (80)
Alaninate

>  <URL> (80)
http://www.selleckchem.com/products/Brivanib-alaninate.html

>  <CAS Number> (80)
649735-63-7

>  <ALogP> (80)
3.383

>  <HBA_Count> (80)
6

>  <HBD_Count> (80)
2

>  <Num_RotatableBonds> (80)
8

$$$$
17-DMAG.cdx
csChFnd80/09011709562D

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M  END
>  <Mol_ID> (81)
81

>  <Formula> (81)
C32H49ClN4O8

>  <MolWeight> (81)
653.20646

>  <Item Name> (81)
17-DMAG HCl (Alvespimycin)

>  <Catalog Number> (81)
S1142

>  <Synonyms> (81)
NSC 707545

>  <Target> (81)
HSP

>  <Form> (81)
Hydrochloride

>  <URL> (81)
http://www.selleckchem.com/products/17-DMAG,Hydrochloride-Salt.html

>  <CAS Number> (81)
467214-21-7

>  <ALogP> (81)
2.428

>  <HBA_Count> (81)
7

>  <HBD_Count> (81)
4

>  <Num_RotatableBonds> (81)
8

>  <Name> (81)
17-DMAG.cdx

$$$$
AG-490.cdx
csChFnd80/09011709562D

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M  END
>  <Mol_ID> (82)
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CDK

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186692-46-6

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Aurora Kinase

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1146618-41-8

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SNS-314 Mesylate.cdx

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STAT

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EGFR, HER2

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EGFR

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Free Base

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1214265-57-2

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wz8040.cdx

$$$$
XAV-939.cdx
csChFnd80/09011709562D

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100

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C14H11F3N2OS

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N/A

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Wnt/beta-catenin

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Free Base

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284028-89-3

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3.676

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2

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2

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XAV-939.cdx

$$$$
ENMD-2076.cdx
csChFnd80/09011709562D

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101

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C21H25N7

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ENMD-2076

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S1181

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N/A

>  <Target> (101)
Flt, Aurora Kinase, VEGFR

>  <Form> (101)
Tartaric Acid

>  <URL> (101)
http://www.selleckchem.com/products/ENMD-2076.html

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934353-76-1

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4.015

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ENMD-2076.cdx

$$$$
Danoprevir (RG7227,ITMN-191,RO5190591).cdx
csChFnd80/09011709562D

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102

>  <Formula> (102)
C35H46FN5O9S

>  <MolWeight> (102)
731.8312432

>  <Item Name> (102)
Danoprevir (ITMN-191)

>  <Catalog Number> (102)
S1183

>  <Synonyms> (102)
RG7227, ITMN-191, RO5190591

>  <Target> (102)
Proteasome, HCV Protease

>  <Form> (102)
Free Base

>  <URL> (102)
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850876-88-9, 916881-67-9, 1001913-18-3, 1225266-12-5

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>  <Name> (102)
Danoprevir (RG7227,ITMN-191,RO5190591).cdx

$$$$
Ritonavir.cdx
csChFnd80/09011709562D

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Norvir, Norvir Softgel

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HIV Protease

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Androgen Receptor

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841205-47-8

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Ostarine(MK-2866).cdx

$$$$
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csChFnd80/09011709562D

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Telomerase

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BIBR1532.cdx

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csChFnd80/09011709562D

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M  END
>  <Mol_ID> (107)
107

>  <Formula> (107)
C24H26N4O4

>  <MolWeight> (107)
434.48764

>  <Item Name> (107)
CUDC-101

>  <Catalog Number> (107)
S1194

>  <Synonyms> (107)
N/A

>  <Target> (107)
HDAC, EGFR, HER2

>  <Form> (107)
Free Base

>  <URL> (107)
http://www.selleckchem.com/products/CUDC-101.html

>  <CAS Number> (107)
1012054-59-9

>  <ALogP> (107)
5.376

>  <HBA_Count> (107)
5

>  <HBD_Count> (107)
2

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S119401 CUDC-101.cdx

$$$$
Exemestane.cdx
csChFnd80/09011709562D

 25 28  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (108)
108

>  <Formula> (108)
C20H24O2

>  <MolWeight> (108)
296.40336

>  <Item Name> (108)
Exemestane

>  <Catalog Number> (108)
S1196

>  <Synonyms> (108)
Aromasin

>  <Target> (108)
Aromatase

>  <Form> (108)
Free Base

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

>  <CAS Number> (108)
107868-30-4

>  <ALogP> (108)
3.606

>  <HBA_Count> (108)
2

>  <HBD_Count> (108)
0

>  <Num_RotatableBonds> (108)
0

>  <Name> (108)
Exemestane.cdx

$$$$
Irinotecan.cdx
csChFnd80/09011709562D

 43 49  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (109)
109

>  <Formula> (109)
C33H38N4O6

>  <MolWeight> (109)
586.67802

>  <Item Name> (109)
Irinotecan

>  <Catalog Number> (109)
S1198

>  <Synonyms> (109)
Camptosar, Campto

>  <Target> (109)
Topoisomerase

>  <Form> (109)
Free Base

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

>  <CAS Number> (109)
97682-44-5

>  <ALogP> (109)
3.686

>  <HBA_Count> (109)
6

>  <HBD_Count> (109)
0

>  <Num_RotatableBonds> (109)
5

>  <Name> (109)
Irinotecan.cdx

$$$$
decitabine (2¡ä-deoxy-5-azacytidine).cdx
csChFnd80/09011709562D

 16 17  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (110)
110

>  <Formula> (110)
C8H12N4O4

>  <MolWeight> (110)
228.20528

>  <Item Name> (110)
Decitabine

>  <Catalog Number> (110)
S1200

>  <Synonyms> (110)
Dacogen

>  <Target> (110)
DNA/RNA Synthesis

>  <Form> (110)
Free Base

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

>  <CAS Number> (110)
2353-33-5

>  <ALogP> (110)
-1.093

>  <HBA_Count> (110)
4

>  <HBD_Count> (110)
3

>  <Num_RotatableBonds> (110)
2

>  <Name> (110)
decitabine (2¡ä-deoxy-5-azacytidine).cdx

$$$$
Dutasteride.cdx
csChFnd80/09011709562D

 41 45  0  0  0  0  0  0  0  0999 V2000
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 17 19  1  1  0  0  0
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 10 40  1  6  0  0  0
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M  END
>  <Mol_ID> (111)
111

>  <Formula> (111)
C27H30F6N2O2

>  <MolWeight> (111)
528.5297192

>  <Item Name> (111)
Dutasteride

>  <Catalog Number> (111)
S1202

>  <Synonyms> (111)
Avodart

>  <Target> (111)
5-alpha Reductase

>  <Form> (111)
Free Base

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

>  <CAS Number> (111)
164656-23-9

>  <ALogP> (111)
5.703

>  <HBA_Count> (111)
2

>  <HBD_Count> (111)
2

>  <Num_RotatableBonds> (111)
4

>  <Name> (111)
Dutasteride.cdx

$$$$
PIK-75 Hydrochloride.cdx
csChFnd80/09011709562D

 28 29  0  0  0  0  0  0  0  0999 V2000
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 13 15  1  0  0  0  0
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M  END
>  <Mol_ID> (112)
112

>  <Formula> (112)
C16H15BrClN5O4S

>  <MolWeight> (112)
488.7434

>  <Item Name> (112)
PIK-75

>  <Catalog Number> (112)
S1205

>  <Synonyms> (112)
N/A

>  <Target> (112)
PI3K, DNA-PK

>  <Form> (112)
Hydrochloride

>  <URL> (112)
http://www.selleckchem.com/products/PIK-75-Hydrochloride.html

>  <CAS Number> (112)
372196-77-5

>  <ALogP> (112)
3.272

>  <HBA_Count> (112)
4

>  <HBD_Count> (112)
0

>  <Num_RotatableBonds> (112)
5

>  <Name> (112)
PIK-75 Hydrochloride.cdx

$$$$
AV-951.cdx
csChFnd80/09011709562D

 32 35  0  0  0  0  0  0  0  0999 V2000
    8.3854    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (113)
113

>  <Formula> (113)
C22H19ClN4O5

>  <MolWeight> (113)
454.86306

>  <Item Name> (113)
Tivozanib (AV-951)

>  <Catalog Number> (113)
S1207

>  <Synonyms> (113)
N/A

>  <Target> (113)
VEGFR, c-Kit, PDGFR

>  <Form> (113)
Free Base

>  <URL> (113)
http://www.selleckchem.com/products/AV-951.html

>  <CAS Number> (113)
475108-18-0

>  <ALogP> (113)
4.039

>  <HBA_Count> (113)
7

>  <HBD_Count> (113)
2

>  <Num_RotatableBonds> (113)
6

>  <Name> (113)
AV-951.cdx

$$$$
Adriamycin (Doxorubicin Hydrochloride).cdx
csChFnd80/09011709562D

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>  <Mol_ID> (114)
114

>  <Formula> (114)
C27H30ClNO11

>  <MolWeight> (114)
579.9802

>  <Item Name> (114)
Doxorubicin (Adriamycin) HCl

>  <Catalog Number> (114)
S1208

>  <Synonyms> (114)
N/A

>  <Target> (114)
Topoisomerase

>  <Form> (114)
Hydrochloride

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

>  <CAS Number> (114)
25316-40-9

>  <ALogP> (114)
0.338

>  <HBA_Count> (114)
6

>  <HBD_Count> (114)
5

>  <Num_RotatableBonds> (114)
5

>  <Name> (114)
Adriamycin (Doxorubicin Hydrochloride).cdx

$$$$
Abitrexate (Methotrexate).cdx
csChFnd80/09011709562D

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M  END
>  <Mol_ID> (115)
115

>  <Formula> (115)
C20H22N8O5

>  <MolWeight> (115)
454.43928

>  <Item Name> (115)
Abitrexate (Methotrexate)

>  <Catalog Number> (115)
S1210

>  <Synonyms> (115)
Methotrexate, Rheumatrex, Trexall

>  <Target> (115)
DHFR

>  <Form> (115)
Free Base

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

>  <CAS Number> (115)
59-05-2

>  <ALogP> (115)
0.114

>  <HBA_Count> (115)
7

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3

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9

>  <Name> (115)
Abitrexate (Methotrexate).cdx

$$$$
OSI-930.cdx
csChFnd80/09011709562D

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>  <Mol_ID> (116)
116

>  <Formula> (116)
C22H16F3N3O2S

>  <MolWeight> (116)
443.4415496

>  <Item Name> (116)
OSI-930

>  <Catalog Number> (116)
S1220

>  <Synonyms> (116)
N/A

>  <Target> (116)
c-Kit, VEGFR

>  <Form> (116)
Free Base

>  <URL> (116)
http://www.selleckchem.com/products/OSI-930.html

>  <CAS Number> (116)
728033-96-3

>  <ALogP> (116)
6.266

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3

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2

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7

>  <Name> (116)
OSI-930.cdx

$$$$
Etoposide.cdx
csChFnd80/09011709562D

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>  <Mol_ID> (117)
117

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C29H32O13

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Etoposide (VP-16)
Etoposide

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S1225

>  <Synonyms> (117)
Vepesid

>  <Target> (117)
Topoisomerase

>  <Form> (117)
Free Base

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http://www.selleckchem.com/products/Etopophos.html

>  <CAS Number> (117)
33419-42-0

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0.935

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>  <Name> (117)
Etoposide.cdx

$$$$
KU-0063794.cdx
csChFnd80/09011709562D

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118

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>  <MolWeight> (118)
465.54474

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Ku-0063794

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S1226

>  <Synonyms> (118)
N/A

>  <Target> (118)
mTOR

>  <Form> (118)
Free Base

>  <URL> (118)
http://www.selleckchem.com/products/KU-0063794.html

>  <CAS Number> (118)
938440-64-3

>  <ALogP> (118)
3.274

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1

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5

>  <Name> (118)
KU-0063794.cdx

$$$$
Topotecan.cdx
csChFnd80/09011709562D

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119

>  <Formula> (119)
C23H24ClN3O5

>  <MolWeight> (119)
457.90676

>  <Item Name> (119)
Topotecan HCl

>  <Catalog Number> (119)
S1231

>  <Synonyms> (119)
Hycamtin, NSC 609699

>  <Target> (119)
Topoisomerase

>  <Form> (119)
Hydrochloride

>  <URL> (119)
http://www.selleckchem.com/products/Topotecan-Hydrochloride.html

>  <CAS Number> (119)
119413-54-6

>  <ALogP> (119)
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>  <Name> (119)
Topotecan.cdx

$$$$
2-Methoxyestradiol.cdx
csChFnd80/09011709562D

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120

>  <Formula> (120)
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>  <MolWeight> (120)
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>  <Item Name> (120)
2-Methoxyestradiol

>  <Catalog Number> (120)
S1233

>  <Synonyms> (120)
2-ME2

>  <Target> (120)
HIF

>  <Form> (120)
Free Base

>  <URL> (120)
http://www.selleckchem.com/products/2-Methoxyestradiol(2ME2).html

>  <CAS Number> (120)
362-07-2

>  <ALogP> (120)
3.821

>  <HBA_Count> (120)
1

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>  <Num_RotatableBonds> (120)
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>  <Name> (120)
2-Methoxyestradiol.cdx

$$$$
Letrozole.cdx
csChFnd80/09011709562D

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121

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>  <MolWeight> (121)
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>  <Item Name> (121)
Letrozole

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S1235

>  <Synonyms> (121)
Femara, Piroxicam

>  <Target> (121)
Aromatase

>  <Form> (121)
Free Base

>  <URL> (121)
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>  <CAS Number> (121)
112809-51-5

>  <ALogP> (121)
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0

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Letrozole.cdx

$$$$
Methazolastone (Temozolomide).cdx
csChFnd80/09011709562D

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122

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C6H6N6O2

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194.15084

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Temozolomide

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S1237

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Methazolastone, Temodar, Temodal

>  <Target> (122)
DNA/RNA Synthesis

>  <Form> (122)
Free Base

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

>  <CAS Number> (122)
85622-93-1

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0.052

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5

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1

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1

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Methazolastone (Temozolomide).cdx

$$$$
MP-470.cdx
csChFnd80/09011709562D

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123

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C23H21N5O3S

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447.50954

>  <Item Name> (123)
Amuvatinib (MP-470)

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S1244

>  <Synonyms> (123)
N/A

>  <Target> (123)
c-Met, c-Kit, PDGFR, Flt, c-RET

>  <Form> (123)
Free Base

>  <URL> (123)
http://www.selleckchem.com/products/MP-470.html

>  <CAS Number> (123)
850879-09-3

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4.867

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1

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5

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MP-470.cdx

$$$$
JNJ-7706621.cdx
csChFnd80/09011709562D

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>  <Mol_ID> (124)
124

>  <Formula> (124)
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394.3559864

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JNJ-7706621

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S1249

>  <Synonyms> (124)
N/A

>  <Target> (124)
CDK, Aurora Kinase

>  <Form> (124)
Free Base

>  <URL> (124)
http://www.selleckchem.com/products/JNJ-7706621.html

>  <CAS Number> (124)
443797-96-4

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2.226

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5

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3

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>  <Name> (124)
JNJ-7706621.cdx

$$$$
Dienogest.cdx
csChFnd80/09011709562D

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>  <Mol_ID> (125)
125

>  <Formula> (125)
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>  <MolWeight> (125)
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>  <Item Name> (125)
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>  <Synonyms> (125)
Natazia

>  <Target> (125)
Estrogen/progestogen Receptor

>  <Form> (125)
Free Base

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

>  <CAS Number> (125)
65928-58-7

>  <ALogP> (125)
3.046

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0

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>  <Name> (125)
Dienogest.cdx

$$$$
prasugrel.cdx
csChFnd80/09011709562D

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M  END
>  <Mol_ID> (126)
126

>  <Formula> (126)
C20H20FNO3S

>  <MolWeight> (126)
373.4411032

>  <Item Name> (126)
Prasugrel (Effient)

>  <Catalog Number> (126)
S1258

>  <Synonyms> (126)
Effient, Efient, Prasita

>  <Target> (126)
P2 Receptor

>  <Form> (126)
Free Base

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

>  <CAS Number> (126)
150322-43-3

>  <ALogP> (126)
3.801

>  <HBA_Count> (126)
3

>  <HBD_Count> (126)
0

>  <Num_RotatableBonds> (126)
6

>  <Name> (126)
prasugrel.cdx

$$$$
Ramelteon.cdx
csChFnd80/09011709562D

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M  END
>  <Mol_ID> (127)
127

>  <Formula> (127)
C16H21NO2

>  <MolWeight> (127)
259.34344

>  <Item Name> (127)
Ramelteon (TAK-375)

>  <Catalog Number> (127)
S1259

>  <Synonyms> (127)
Rozerem, TAK-375

>  <Target> (127)
MT Receptor

>  <Form> (127)
Free Base

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

>  <CAS Number> (127)
196597-26-9

>  <ALogP> (127)
2.826

>  <HBA_Count> (127)
2

>  <HBD_Count> (127)
1

>  <Num_RotatableBonds> (127)
4

>  <Name> (127)
Ramelteon.cdx

$$$$
s4261.cdx
csChFnd80/09011709562D

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M  END
>  <Mol_ID> (128)
128

>  <Formula> (128)
C18H18ClMnN2O4

>  <MolWeight> (128)
416.737569

>  <Item Name> (128)
EUK 134

>  <Catalog Number> (128)
S4261

>  <Synonyms> (128)
N/A

>  <Target> (128)
Beta Amyloid

>  <Form> (128)
Complex

>  <URL> (128)
http://www.selleckchem.com/products/euk-134.html

>  <CAS Number> (128)
81065-76-1

>  <ALogP> (128)
3.526

>  <HBA_Count> (128)
4

>  <HBD_Count> (128)
0

>  <Num_RotatableBonds> (128)
2

>  <Name> (128)
s4261.cdx

$$$$
Cinacalcet Hydrochloride.cdx
csChFnd80/09011709562D

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>  <Mol_ID> (129)
129

>  <Formula> (129)
C22H23ClF3N

>  <MolWeight> (129)
393.8729296

>  <Item Name> (129)
AMG-073 HCl (Cinacalcet hydrochloride)

>  <Catalog Number> (129)
S1260

>  <Synonyms> (129)
Mimpara, Sensipar

>  <Target> (129)
CaSR

>  <Form> (129)
Hydrochloride

>  <URL> (129)
http://www.selleckchem.com/products/Cinacalcet-hydrochloride.html

>  <CAS Number> (129)
364782-34-3

>  <ALogP> (129)
6.338

>  <HBA_Count> (129)
0

>  <HBD_Count> (129)
1

>  <Num_RotatableBonds> (129)
7

>  <Name> (129)
Cinacalcet Hydrochloride.cdx

$$$$
Celecoxib.cdx
csChFnd80/09011709562D

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>  <Mol_ID> (130)
130

>  <Formula> (130)
C17H14F3N3O2S

>  <MolWeight> (130)
381.3721696

>  <Item Name> (130)
Celecoxib

>  <Catalog Number> (130)
S1261

>  <Synonyms> (130)
Celebrex, Celebra

>  <Target> (130)
COX

>  <Form> (130)
Free Base

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

>  <CAS Number> (130)
169590-42-5

>  <ALogP> (130)
4.428

>  <HBA_Count> (130)
3

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1

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>  <Name> (130)
Celecoxib.cdx

$$$$
BMS-708163.cdx
csChFnd80/09011709562D

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FGFR, VEGFR

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PD173074.cdx

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Raf

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csChFnd80/09011709562D

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135

>  <Formula> (135)
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Amisulpride

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S1280

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Solian

>  <Target> (135)
Dopamine Receptor

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Free Base

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71675-85-9

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Amisulpride.cdx

$$$$
Aniracetam.cdx
csChFnd80/09011709562D

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C12H13NO3

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Aniracetam

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Draganon, Sarpul, Ampamet

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AMPA Receptor-kainate Receptor-NMDA Receptor

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Free Base

>  <URL> (136)
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72432-10-1

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Aniracetam.cdx

$$$$
Asenapine maleate.cdx
csChFnd80/09011709562D

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C21H20ClNO5

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Asenapine maleate

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S1283

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Saphris

>  <Target> (137)
Adrenergic Receptor, 5-HT Receptor

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Maleate

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http://www.selleckchem.com/products/Asenapine.html

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65576-45-6, 135883-08-8 (Maleic acid)

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Asenapine maleate.cdx

$$$$
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csChFnd80/09011709562D

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Lotensin

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RAAS

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Benazepril hydrochloride.cdx

$$$$
Celastrol.cdx
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M  END
>  <Mol_ID> (139)
139

>  <Formula> (139)
C29H38O4

>  <MolWeight> (139)
450.60962

>  <Item Name> (139)
Celastrol

>  <Catalog Number> (139)
S1290

>  <Synonyms> (139)
N/A

>  <Target> (139)
Proteasome

>  <Form> (139)
Free Base

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

>  <CAS Number> (139)
34157-83-0

>  <ALogP> (139)
5.475

>  <HBA_Count> (139)
2

>  <HBD_Count> (139)
1

>  <Num_RotatableBonds> (139)
1

>  <Name> (139)
Celastrol.cdx

$$$$
CETIRIZINE DI HCL.cdx
csChFnd80/09011709562D

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>  <Mol_ID> (140)
140

>  <Formula> (140)
C21H27Cl3N2O3

>  <MolWeight> (140)
461.80968

>  <Item Name> (140)
Cetirizine Dihydrochloride

>  <Catalog Number> (140)
S1291

>  <Synonyms> (140)
Zyrtec, Reactine

>  <Target> (140)
Histamine Receptor

>  <Form> (140)
Dihydrochloride

>  <URL> (140)
http://www.selleckchem.com/products/Cetirizine-di-hcl.html

>  <CAS Number> (140)
83881-52-1

>  <ALogP> (140)
1.217

>  <HBA_Count> (140)
2

>  <HBD_Count> (140)
0

>  <Num_RotatableBonds> (140)
8

>  <Name> (140)
CETIRIZINE DI HCL.cdx

$$$$
Cilnidipine.cdx
csChFnd80/09011709562D

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M  END
>  <Mol_ID> (141)
141

>  <Formula> (141)
C27H28N2O7

>  <MolWeight> (141)
492.52042

>  <Item Name> (141)
Cilnidipine

>  <Catalog Number> (141)
S1293

>  <Synonyms> (141)
FRC 8653

>  <Target> (141)
Calcium Channel

>  <Form> (141)
Free Base

>  <URL> (141)
http://www.selleckchem.com/products/Cilnidipine.html

>  <CAS Number> (141)
132203-70-4

>  <ALogP> (141)
3.686

>  <HBA_Count> (141)
5

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1

>  <Num_RotatableBonds> (141)
12

>  <Name> (141)
Cilnidipine.cdx

$$$$
Dapoxetine hydrochloride.cdx
csChFnd80/09011709562D

 24 25  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (142)
142

>  <Formula> (142)
C21H24ClNO

>  <MolWeight> (142)
341.87436

>  <Item Name> (142)
Dapoxetine hydrochloride (Priligy)

>  <Catalog Number> (142)
S1869

>  <Synonyms> (142)
Priligy, LY-210448 hydrochloride

>  <Target> (142)
5-HT Receptor

>  <Form> (142)
Hydrochloride

>  <URL> (142)
http://www.selleckchem.com/products/Dapoxetine-hydrochloride(Priligy).html

>  <CAS Number> (142)
129938-20-1

>  <ALogP> (142)
4.917

>  <HBA_Count> (142)
1

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0

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>  <Name> (142)
Dapoxetine hydrochloride.cdx

$$$$
Anagrelide hydrochloride.cdx
csChFnd80/09011709562D

 17 18  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (143)
143

>  <Formula> (143)
C10H8Cl3N3O

>  <MolWeight> (143)
292.54902

>  <Item Name> (143)
Anagrelide hydrochloride

>  <Catalog Number> (143)
S3172

>  <Synonyms> (143)
N/A

>  <Target> (143)
PDE

>  <Form> (143)
Hydrochloride

>  <URL> (143)
http://www.selleckchem.com/products/anagrelide-hydrochloride.html

>  <CAS Number> (143)
58579-51-4

>  <ALogP> (143)
2.347

>  <HBA_Count> (143)
2

>  <HBD_Count> (143)
1

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0

>  <Name> (143)
Anagrelide hydrochloride.cdx

$$$$
Felodipine.cdx
csChFnd80/09011709562D

 25 26  0  0  0  0  0  0  0  0999 V2000
    4.8371    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (144)
144

>  <Formula> (144)
C18H19Cl2NO4

>  <MolWeight> (144)
384.25376

>  <Item Name> (144)
Felodipine (Plendil)

>  <Catalog Number> (144)
S1885

>  <Synonyms> (144)
Renedil, Feloday

>  <Target> (144)
NULL

>  <Form> (144)
Free Base

>  <URL> (144)
http://www.selleckchem.com/products/Felodipine(Plendil).html

>  <CAS Number> (144)
72509-76-3

>  <ALogP> (144)
3.549

>  <HBA_Count> (144)
4

>  <HBD_Count> (144)
1

>  <Num_RotatableBonds> (144)
6

>  <Name> (144)
Felodipine.cdx

$$$$
ARTHROTEC (diclofenac sodium).cdx
csChFnd80/09011709562D

 20 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (145)
145

>  <Formula> (145)
C14H10Cl2NNaO2

>  <MolWeight> (145)
318.13047

>  <Item Name> (145)
Diclofenac Sodium

>  <Catalog Number> (145)
S1903

>  <Synonyms> (145)
Voltaren, Solaraze, Ecofenac

>  <Target> (145)
COX

>  <Form> (145)
Sodium Salt

>  <URL> (145)
http://www.selleckchem.com/products/Diclofenac-sodium.html

>  <CAS Number> (145)
15307-79-6

>  <ALogP> (145)
2.899

>  <HBA_Count> (145)
0

>  <HBD_Count> (145)
1

>  <Num_RotatableBonds> (145)
4

>  <Name> (145)
ARTHROTEC (diclofenac sodium).cdx

$$$$
Flutamide .cdx
csChFnd80/09011709562D

 19 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (146)
146

>  <Formula> (146)
C11H11F3N2O3

>  <MolWeight> (146)
276.2118496

>  <Item Name> (146)
Flutamide (Eulexin)

>  <Catalog Number> (146)
S1908

>  <Synonyms> (146)
Flutamin, Drogenil

>  <Target> (146)
P450

>  <Form> (146)
Free Base

>  <URL> (146)
http://www.selleckchem.com/products/Flutamide(Eulexin).html

>  <CAS Number> (146)
13311-84-7

>  <ALogP> (146)
2.916

>  <HBA_Count> (146)
1

>  <HBD_Count> (146)
1

>  <Num_RotatableBonds> (146)
4

>  <Name> (146)
Flutamide .cdx

$$$$
FLUVASTATIN SODIUM.cdx
csChFnd80/09011709562D

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M  END
>  <Mol_ID> (147)
147

>  <Formula> (147)
C24H25FNNaO4

>  <MolWeight> (147)
433.4477732

>  <Item Name> (147)
Fluvastatin sodium (Lescol)

>  <Catalog Number> (147)
S1909

>  <Synonyms> (147)
Vastin

>  <Target> (147)
HMG-CoA Reductase

>  <Form> (147)
Sodium

>  <URL> (147)
http://www.selleckchem.com/products/Fluvastatin-Sodium(Lescol).htm

>  <CAS Number> (147)
93957-55-2

>  <ALogP> (147)
2.77

>  <HBA_Count> (147)
0

>  <HBD_Count> (147)
2

>  <Num_RotatableBonds> (147)
8

>  <Name> (147)
FLUVASTATIN SODIUM.cdx

$$$$
Irsogladine.cdx
csChFnd80/09011709562D

 16 17  0  0  0  0  0  0  0  0999 V2000
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 14  7  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (148)
148

>  <Formula> (148)
C9H7Cl2N5

>  <MolWeight> (148)
256.09138

>  <Item Name> (148)
Irsogladine

>  <Catalog Number> (148)
S1929

>  <Synonyms> (148)
N/A

>  <Target> (148)
AChR,PDE

>  <Form> (148)
Free Base

>  <URL> (148)
http://www.selleckchem.com/products/Irsogladine-maleate.html

>  <CAS Number> (148)
57381-26-7

>  <ALogP> (148)
2.443

>  <HBA_Count> (148)
3

>  <HBD_Count> (148)
2

>  <Num_RotatableBonds> (148)
1

>  <Name> (148)
Irsogladine.cdx

$$$$
Medetomidine hcl.cdx
csChFnd80/09011709562D

 16 16  0  0  0  0  0  0  0  0999 V2000
    3.9215    4.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0258    3.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6952    2.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6204    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  5  1  1  0  0  0  0
 10  1  1  0  0  0  0
  2  5  1  0  0  0  0
  3  2  1  0  0  0  0
  8  2  2  0  0  0  0
  7  3  2  0  0  0  0
  9  4  1  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
  6  8  1  0  0  0  0
  6  7  1  0  0  0  0
 15  9  1  0  0  0  0
  9 14  2  0  0  0  0
 13 10  2  0  0  0  0
 14 13  1  0  0  0  0
M  END
>  <Mol_ID> (149)
149

>  <Formula> (149)
C13H17ClN2

>  <MolWeight> (149)
236.74048

>  <Item Name> (149)
Medetomidine HCl

>  <Catalog Number> (149)
S3060

>  <Synonyms> (149)
N/A

>  <Target> (149)
Adrenergic Receptor

>  <Form> (149)
HCl

>  <URL> (149)
http://www.selleckchem.com/products/medetomidine-hcl.html

>  <CAS Number> (149)
86347-15-1

>  <ALogP> (149)
3.515

>  <HBA_Count> (149)
1

>  <HBD_Count> (149)
1

>  <Num_RotatableBonds> (149)
2

>  <Name> (149)
Medetomidine hcl.cdx

$$$$
Prucalopride.cdx
csChFnd80/09011709562D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4288    8.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6341    9.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  5  1  2  0  0  0  0
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 10  2  1  0  0  0  0
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 11  3  2  0  0  0  0
 19  4  1  0  0  0  0
  6  4  1  0  0  0  0
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 13  6  1  0  0  0  0
 18  7  1  0  0  0  0
 12  8  1  0  0  0  0
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 21  9  1  0  0  0  0
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 20 10  1  0  0  0  0
 14 12  1  0  0  0  0
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 20 19  1  0  0  0  0
 22 21  1  0  0  0  0
 24 22  1  0  0  0  0
 23 24  1  0  0  0  0
 25 23  1  0  0  0  0
M  END
>  <Mol_ID> (150)
150

>  <Formula> (150)
C18H26ClN3O3

>  <MolWeight> (150)
367.87034

>  <Item Name> (150)
Prucalopride

>  <Catalog Number> (150)
S2875

>  <Synonyms> (150)
N/A

>  <Target> (150)
5-HT Receptor

>  <Form> (150)
Free Base

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

>  <CAS Number> (150)
179474-81-8

>  <ALogP> (150)
1.056

>  <HBA_Count> (150)
3

>  <HBD_Count> (150)
2

>  <Num_RotatableBonds> (150)
6

>  <Name> (150)
Prucalopride.cdx

$$$$
Cilostazol.cdx
csChFnd80/09011709562D

 27 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (151)
151

>  <Formula> (151)
C20H27N5O2

>  <MolWeight> (151)
369.46068

>  <Item Name> (151)
Cilostazol

>  <Catalog Number> (151)
S1294

>  <Synonyms> (151)
Pletal

>  <Target> (151)
PDE

>  <Form> (151)
Free Base

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

>  <CAS Number> (151)
73963-72-1

>  <ALogP> (151)
3.23

>  <HBA_Count> (151)
5

>  <HBD_Count> (151)
1

>  <Num_RotatableBonds> (151)
7

>  <Name> (151)
Cilostazol.cdx

$$$$
Megestrol Acetate.cdx
csChFnd80/09011709562D

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (152)
152

>  <Formula> (152)
C24H32O4

>  <MolWeight> (152)
384.50848

>  <Item Name> (152)
Megestrol Acetate

>  <Catalog Number> (152)
S1304

>  <Synonyms> (152)
Megace, Megace ES

>  <Target> (152)
Androgen Receptor

>  <Form> (152)
Free Base

>  <URL> (152)
http://www.selleckchem.com/products/Megestrol-Acetate.html

>  <CAS Number> (152)
595-33-5

>  <ALogP> (152)
3.505

>  <HBA_Count> (152)
4

>  <HBD_Count> (152)
0

>  <Num_RotatableBonds> (152)
3

>  <Name> (152)
Megestrol Acetate.cdx

$$$$
Alizarin.cdx
csChFnd80/09011709562D

 18 20  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (153)
153

>  <Formula> (153)
C14H8O4

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Alizarin

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S2526

>  <Synonyms> (153)
Rubia, alizarin crimson, crimson madder, rose madder

>  <Target> (153)
P450 (e.g. CYP17)

>  <Form> (153)
Free Base

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http://www.selleckchem.com/products/Alizarin.html

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72-48-0

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2.324

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2

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0

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Alizarin.cdx

$$$$
Costunolide.cdx
csChFnd80/09011709562D

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>  <Mol_ID> (154)
154

>  <Formula> (154)
C15H20O2

>  <MolWeight> (154)
232.3181

>  <Item Name> (154)
Costunolide

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S1319

>  <Synonyms> (154)
N/A

>  <Target> (154)
Telomerase

>  <Form> (154)
Free Base

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

>  <CAS Number> (154)
553-21-9

>  <ALogP> (154)
4.022

>  <HBA_Count> (154)
2

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0

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0

>  <Name> (154)
Costunolide.cdx

$$$$
Dexamethasone.cdx
csChFnd80/09011709562D

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>  <Mol_ID> (155)
155

>  <Formula> (155)
C22H29FO5

>  <MolWeight> (155)
392.4610632

>  <Item Name> (155)
Dexamethasone

>  <Catalog Number> (155)
S1322

>  <Synonyms> (155)
Decadron

>  <Target> (155)
IL Receptor

>  <Form> (155)
Free Base

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

>  <CAS Number> (155)
50-02-2

>  <ALogP> (155)
1.708

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2

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2

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Dexamethasone.cdx

$$$$
Doxazosin mesylate.cdx
csChFnd80/09011709562D

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>  <Mol_ID> (156)
156

>  <Formula> (156)
C24H29N5O8S

>  <MolWeight> (156)
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>  <Item Name> (156)
Doxazosin mesylate

>  <Catalog Number> (156)
S1324

>  <Synonyms> (156)
Cardura, Carduran

>  <Target> (156)
Adrenergic Receptor

>  <Form> (156)
Mesylate

>  <URL> (156)
http://www.selleckchem.com/products/Doxazosin-mesylate.html

>  <CAS Number> (156)
77883-43-3

>  <ALogP> (156)
2.071

>  <HBA_Count> (156)
7

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1

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>  <Name> (156)
Doxazosin mesylate.cdx

$$$$
Etodolac.cdx
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M  END
>  <Mol_ID> (157)
157

>  <Formula> (157)
C17H21NO3

>  <MolWeight> (157)
287.35354

>  <Item Name> (157)
Etodolac (Lodine)

>  <Catalog Number> (157)
S1328

>  <Synonyms> (157)
Lodine, Lodine XL

>  <Target> (157)
COX
COX

>  <Form> (157)
Free Base

>  <URL> (157)
http://www.selleckchem.com/products/Etodolac.html

>  <CAS Number> (157)
41340-25-4

>  <ALogP> (157)
3.723

>  <HBA_Count> (157)
2

>  <HBD_Count> (157)
1

>  <Num_RotatableBonds> (157)
4

>  <Name> (157)
Etodolac.cdx

$$$$
Etomidate.cdx
csChFnd80/09011709562D

 18 19  0  0  0  0  0  0  0  0999 V2000
    6.0189    2.2157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9446    6.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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  5  1  1  0  0  0  0
  2  6  1  0  0  0  0
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  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 18 13  1  0  0  0  0
M  END
>  <Mol_ID> (158)
158

>  <Formula> (158)
C14H16N2O2

>  <MolWeight> (158)
244.28904

>  <Item Name> (158)
Etomidate

>  <Catalog Number> (158)
S1329

>  <Synonyms> (158)
Amidate

>  <Target> (158)
GABA Receptor

>  <Form> (158)
Free Base

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

>  <CAS Number> (158)
33125-97-2

>  <ALogP> (158)
2.379

>  <HBA_Count> (158)
3

>  <HBD_Count> (158)
0

>  <Num_RotatableBonds> (158)
5

>  <Name> (158)
Etomidate.cdx

$$$$
Fluoxetine hydrochloride.cdx
csChFnd80/09011709562D

 23 23  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (159)
159

>  <Formula> (159)
C17H19ClF3NO

>  <MolWeight> (159)
345.7870696

>  <Item Name> (159)
Fluoxetine  HCl

>  <Catalog Number> (159)
S1333

>  <Synonyms> (159)
Prozac, Sarafem

>  <Target> (159)
5-HT Receptor

>  <Form> (159)
Hydrochloride

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

>  <CAS Number> (159)
56296-78-7

>  <ALogP> (159)
4.415

>  <HBA_Count> (159)
1

>  <HBD_Count> (159)
1

>  <Num_RotatableBonds> (159)
7

>  <Name> (159)
Fluoxetine hydrochloride.cdx

$$$$
Genistein.cdx
csChFnd80/09011709562D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (160)
160

>  <Formula> (160)
C15H10O5

>  <MolWeight> (160)
270.2369

>  <Item Name> (160)
Genistein

>  <Catalog Number> (160)
S1342

>  <Synonyms> (160)
N/A

>  <Target> (160)
Topoisomerase
EGFR

>  <Form> (160)
Free Base

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

>  <CAS Number> (160)
446-72-0

>  <ALogP> (160)
2.14

>  <HBA_Count> (160)
2

>  <HBD_Count> (160)
3

>  <Num_RotatableBonds> (160)
1

>  <Name> (160)
Genistein.cdx

$$$$
Glimepiride.cdx
csChFnd80/09011709562D

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M  END
>  <Mol_ID> (161)
161

>  <Formula> (161)
C24H34N4O5S

>  <MolWeight> (161)
490.61556

>  <Item Name> (161)
Glimepiride

>  <Catalog Number> (161)
S1344

>  <Synonyms> (161)
Amaryl, Glista OD

>  <Target> (161)
DPP-4

>  <Form> (161)
Free Base

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

>  <CAS Number> (161)
93479-97-1

>  <ALogP> (161)
3.781

>  <HBA_Count> (161)
5

>  <HBD_Count> (161)
3

>  <Num_RotatableBonds> (161)
7

>  <Name> (161)
Glimepiride.cdx

$$$$
TG100-115.cdx
csChFnd80/09011709562D

 26 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (162)
162

>  <Formula> (162)
C18H14N6O2

>  <MolWeight> (162)
346.34276

>  <Item Name> (162)
TG100-115

>  <Catalog Number> (162)
S1352

>  <Synonyms> (162)
N/A

>  <Target> (162)
PI3K

>  <Form> (162)
Free Base

>  <URL> (162)
http://www.selleckchem.com/products/TG100-115.html

>  <CAS Number> (162)
677297-51-7

>  <ALogP> (162)
2.687

>  <HBA_Count> (162)
4

>  <HBD_Count> (162)
4

>  <Num_RotatableBonds> (162)
2

>  <Name> (162)
TG100-115.cdx

$$$$
Ketoconazole.cdx
csChFnd80/09011709562D

 36 40  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (163)
163

>  <Formula> (163)
C26H28Cl2N4O4

>  <MolWeight> (163)
531.43092

>  <Item Name> (163)
Ketoconazole

>  <Catalog Number> (163)
S1353

>  <Synonyms> (163)
Nizoral, Extina, Xolegel, Kuric

>  <Target> (163)
P450

>  <Form> (163)
Free Base

>  <URL> (163)
http://www.selleckchem.com/products/Ketoconazole.html

>  <CAS Number> (163)
65277-42-1

>  <ALogP> (163)
3.61

>  <HBA_Count> (163)
5

>  <HBD_Count> (163)
0

>  <Num_RotatableBonds> (163)
7

>  <Name> (163)
Ketoconazole.cdx

$$$$
Lansoprazole.cdx
csChFnd80/09011709562D

 25 27  0  0  0  0  0  0  0  0999 V2000
    0.7000    5.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (164)
164

>  <Formula> (164)
C16H14F3N3O2S

>  <MolWeight> (164)
369.3614696

>  <Item Name> (164)
Lansoprazole

>  <Catalog Number> (164)
S1354

>  <Synonyms> (164)
Prevacid, Prevacid NapraPAC, Prevacid SoluTab

>  <Target> (164)
Proton Pump

>  <Form> (164)
Free Base

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

>  <CAS Number> (164)
103577-45-3

>  <ALogP> (164)
3.442

>  <HBA_Count> (164)
4

>  <HBD_Count> (164)
1

>  <Num_RotatableBonds> (164)
6

>  <Name> (164)
Lansoprazole.cdx

$$$$
Loratadine(Alavert, Claritin).cdx
csChFnd80/09011709562D

 27 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (165)
165

>  <Formula> (165)
C22H23ClN2O2

>  <MolWeight> (165)
382.88322

>  <Item Name> (165)
Loratadine

>  <Catalog Number> (165)
S1358

>  <Synonyms> (165)
Alavert, Claritin

>  <Target> (165)
Histamine Receptor

>  <Form> (165)
Free Base

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

>  <CAS Number> (165)
79794-75-5

>  <ALogP> (165)
5

>  <HBA_Count> (165)
3

>  <HBD_Count> (165)
0

>  <Num_RotatableBonds> (165)
2

>  <Name> (165)
Loratadine(Alavert, Claritin).cdx

$$$$
mgcd265.cdx
csChFnd80/09011709562D

 36 40  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (170)
170

>  <Formula> (170)
C16H17N3O2

>  <MolWeight> (170)
283.32508

>  <Item Name> (170)
Amonafide

>  <Catalog Number> (170)
S1367

>  <Synonyms> (170)
AS1413, Xanafide, Quinamed

>  <Target> (170)
Topoisomerase

>  <Form> (170)
Free Base

>  <URL> (170)
http://www.selleckchem.com/products/Amonafide.html

>  <CAS Number> (170)
69408-81-7

>  <ALogP> (170)
1.162

>  <HBA_Count> (170)
2

>  <HBD_Count> (170)
1

>  <Num_RotatableBonds> (170)
3

>  <Name> (170)
Amonafide.cdx

$$$$
Gestodene.cdx
csChFnd80/09011709562D

 27 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (171)
171

>  <Formula> (171)
C21H26O2

>  <MolWeight> (171)
310.42994

>  <Item Name> (171)
Gestodene

>  <Catalog Number> (171)
S1376

>  <Synonyms> (171)
N/A

>  <Target> (171)
Estrogen/progestogen Receptor

>  <Form> (171)
Free Base

>  <URL> (171)
http://www.selleckchem.com/products/Gestodene.html

>  <CAS Number> (171)
60282-87-3

>  <ALogP> (171)
4.462

>  <HBA_Count> (171)
1

>  <HBD_Count> (171)
0

>  <Num_RotatableBonds> (171)
1

>  <Name> (171)
Gestodene.cdx

$$$$
Drospirenone.cdx
csChFnd80/09011709562D

 34 40  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (172)
172

>  <Formula> (172)
C24H30O3

>  <MolWeight> (172)
366.4932

>  <Item Name> (172)
Drospirenone

>  <Catalog Number> (172)
S1377

>  <Synonyms> (172)
Angeliq

>  <Target> (172)
Estrogen/progestogen Receptor

>  <Form> (172)
Free Base

>  <URL> (172)
http://www.selleckchem.com/products/Drospirenone.html

>  <CAS Number> (172)
67392-87-4

>  <ALogP> (172)
3.383

>  <HBA_Count> (172)
3

>  <HBD_Count> (172)
0

>  <Num_RotatableBonds> (172)
0

>  <Name> (172)
Drospirenone.cdx

$$$$
Isotretinoin.cdx
csChFnd80/09011709562D

 22 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (173)
173

>  <Formula> (173)
C20H28O2

>  <MolWeight> (173)
300.43512

>  <Item Name> (173)
Isotretinoin

>  <Catalog Number> (173)
S1379

>  <Synonyms> (173)
Accutane, Amnesteem, Claravis, Sotret

>  <Target> (173)
Hydroxylase

>  <Form> (173)
Free Base

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

>  <CAS Number> (173)
4759-48-2

>  <ALogP> (173)
5.551

>  <HBA_Count> (173)
1

>  <HBD_Count> (173)
0

>  <Num_RotatableBonds> (173)
5

>  <Name> (173)
Isotretinoin.cdx

$$$$
LOPINAVIR (lopinavir).cdx
csChFnd80/09011709562D

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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
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 20 21  1  0  0  0  0
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 22 17  1  0  0  0  0
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 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 16 32  1  1  0  0  0
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 33 34  1  0  0  0  0
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 45 37  1  0  0  0  0
 45 46  2  0  0  0  0
 36 34  1  6  0  0  0
M  END
>  <Mol_ID> (174)
174

>  <Formula> (174)
C37H48N4O5

>  <MolWeight> (174)
628.80082

>  <Item Name> (174)
Lopinavir (ABT-378)

>  <Catalog Number> (174)
S1380

>  <Synonyms> (174)
ABT-378

>  <Target> (174)
HIV Protease

>  <Form> (174)
Free Base

>  <URL> (174)
http://www.selleckchem.com/products/Lopinavir.html

>  <CAS Number> (174)
192725-17-0

>  <ALogP> (174)
4.926

>  <HBA_Count> (174)
4

>  <HBD_Count> (174)
4

>  <Num_RotatableBonds> (174)
15

>  <Name> (174)
LOPINAVIR (lopinavir).cdx

$$$$
Mianserin hydrochloride.cdx
csChFnd80/09011709562D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.7824    2.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2611    2.7824    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 15  3  1  0  0  0  0
  5 16  1  0  0  0  0
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 17 18  2  0  0  0  0
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 19 18  1  0  0  0  0
 14 20  1  0  0  0  0
M  END
>  <Mol_ID> (175)
175

>  <Formula> (175)
C18H21ClN2

>  <MolWeight> (175)
300.82574

>  <Item Name> (175)
Mianserin hydrochloride

>  <Catalog Number> (175)
S1382

>  <Synonyms> (175)
Bolvidon, Norval, Tolvon

>  <Target> (175)
Histamine Receptor(HT receptor)

>  <Form> (175)
Hydrochloride

>  <URL> (175)
http://www.selleckchem.com/products/Mianserin-hydrochloride.html

>  <CAS Number> (175)
21535-47-7

>  <ALogP> (175)
4.088

>  <HBA_Count> (175)
0

>  <HBD_Count> (175)
0

>  <Num_RotatableBonds> (175)
0

>  <Name> (175)
Mianserin hydrochloride.cdx

$$$$
Mosapride citrate.cdx
csChFnd80/09011709562D

 42 43  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (176)
176

>  <Formula> (176)
C27H33ClFN3O10

>  <MolWeight> (176)
614.0164232

>  <Item Name> (176)
Mosapride citrate

>  <Catalog Number> (176)
S1385

>  <Synonyms> (176)
TAK-370, AS-4370, Gasmot

>  <Target> (176)
5-HT Receptor

>  <Form> (176)
Citrate

>  <URL> (176)
http://www.selleckchem.com/products/Mosapride-citrate.html

>  <CAS Number> (176)
112885-42-4

>  <ALogP> (176)
-1.422

>  <HBA_Count> (176)
6

>  <HBD_Count> (176)
2

>  <Num_RotatableBonds> (176)
12

>  <Name> (176)
Mosapride citrate.cdx

$$$$
Nafamostat mesylate.cdx
csChFnd80/09011709562D

 36 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (177)
177

>  <Formula> (177)
C21H25N5O8S2

>  <MolWeight> (177)
539.5819

>  <Item Name> (177)
Nafamostat mesylate

>  <Catalog Number> (177)
S1386

>  <Synonyms> (177)
Futhan, FUT-175

>  <Target> (177)
Proteasome

>  <Form> (177)
Dimesylate

>  <URL> (177)
http://www.selleckchem.com/products/Nafamostat-mesylate.html

>  <CAS Number> (177)
82956-11-4

>  <ALogP> (177)
1.364

>  <HBA_Count> (177)
2

>  <HBD_Count> (177)
3

>  <Num_RotatableBonds> (177)
6

>  <Name> (177)
Nafamostat mesylate.cdx

$$$$
Omeprazole.cdx
csChFnd80/09011709562D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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 10 11  1  0  0  0  0
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 20 15  1  0  0  0  0
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M  END
>  <Mol_ID> (178)
178

>  <Formula> (178)
C17H19N3O3S

>  <MolWeight> (178)
345.41606

>  <Item Name> (178)
Omeprazole (Prilosec)

>  <Catalog Number> (178)
S1389

>  <Synonyms> (178)
Losec, Omesec, Prilosec, Zegerid

>  <Target> (178)
Proton Pump, ATPase

>  <Form> (178)
Free Base

>  <URL> (178)
http://www.selleckchem.com/products/Omeprazole.html

>  <CAS Number> (178)
73590-58-6

>  <ALogP> (178)
2.904

>  <HBA_Count> (178)
5

>  <HBD_Count> (178)
1

>  <Num_RotatableBonds> (178)
5

>  <Name> (178)
Omeprazole.cdx

$$$$
Pelitinib.cdx
csChFnd80/09011709562D

 33 35  0  0  0  0  0  0  0  0999 V2000
    8.4576    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5156    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 10  5  1  0  0  0  0
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 25 26  1  0  0  0  0
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 29 33  1  0  0  0  0
 11 12  3  0  0  0  0
M  END
>  <Mol_ID> (179)
179

>  <Formula> (179)
C24H23ClFN5O2

>  <MolWeight> (179)
467.9231232

>  <Item Name> (179)
Pelitinib (EKB-569)

>  <Catalog Number> (179)
S1392

>  <Synonyms> (179)
WAY-EKB 569

>  <Target> (179)
EGFR

>  <Form> (179)
Free Base

>  <URL> (179)
http://www.selleckchem.com/products/Pelitinib.html

>  <CAS Number> (179)
257933-82-7

>  <ALogP> (179)
4.455

>  <HBA_Count> (179)
3

>  <HBD_Count> (179)
2

>  <Num_RotatableBonds> (179)
8

>  <Name> (179)
Pelitinib.cdx

$$$$
resveratrol.cdx
csChFnd80/09011709562D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.3476    3.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0762    3.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7239    4.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0627    4.6764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8096    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
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 10 11  2  0  0  0  0
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M  END
>  <Mol_ID> (180)
180

>  <Formula> (180)
C14H12O3

>  <MolWeight> (180)
228.24328

>  <Item Name> (180)
Resveratrol

>  <Catalog Number> (180)
S1396

>  <Synonyms> (180)
N/A

>  <Target> (180)
Sirtuin

>  <Form> (180)
Free Base

>  <URL> (180)
http://www.selleckchem.com/products/Resveratrol.html

>  <CAS Number> (180)
501-36-0

>  <ALogP> (180)
3.09

>  <HBA_Count> (180)
0

>  <HBD_Count> (180)
3

>  <Num_RotatableBonds> (180)
2

>  <Name> (180)
resveratrol.cdx

$$$$
Rocuronium bromide.cdx
csChFnd80/09011709562D

 43 47  0  0  0  0  0  0  0  0999 V2000
    3.6331    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 28 23  1  0  0  0  0
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 41 42  2  0  0  0  0
M  END
>  <Mol_ID> (181)
181

>  <Formula> (181)
C32H53BrN2O4

>  <MolWeight> (181)
609.67822

>  <Item Name> (181)
Rocuronium bromide

>  <Catalog Number> (181)
S1397

>  <Synonyms> (181)
Zemuron, Esmeron

>  <Target> (181)
AChR

>  <Form> (181)
Bromide

>  <URL> (181)
http://www.selleckchem.com/products/Rocuronium-bromide.html

>  <CAS Number> (181)
119302-91-9

>  <ALogP> (181)
0.282

>  <HBA_Count> (181)
3

>  <HBD_Count> (181)
1

>  <Num_RotatableBonds> (181)
6

>  <Name> (181)
Rocuronium bromide.cdx

$$$$
Stavudine.cdx
csChFnd80/09011709562D

 16 17  0  0  0  0  0  0  0  0999 V2000
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Zerit

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Reverse Transcriptase

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Tenofovir (Viread)

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Viread

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Reverse Transcriptase

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$$$$
S1130.cdx
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N/A

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Survivin

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Bromide

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Dehydrogenase

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4

>  <Name> (186)
Clopidogrel bisulfate.cdx

$$$$
Droxinostat.cdx
csChFnd80/09011709562D

 16 16  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (187)
187

>  <Formula> (187)
C11H14ClNO3

>  <MolWeight> (187)
243.68676

>  <Item Name> (187)
Droxinostat

>  <Catalog Number> (187)
S1422

>  <Synonyms> (187)
N/A

>  <Target> (187)
HDAC

>  <Form> (187)
Free Base

>  <URL> (187)
http://www.selleckchem.com/products/Droxinostat.html

>  <CAS Number> (187)
99873-43-5

>  <ALogP> (187)
2.4

>  <HBA_Count> (187)
2

>  <HBD_Count> (187)
1

>  <Num_RotatableBonds> (187)
5

>  <Name> (187)
Droxinostat.cdx

$$$$
Ranolazine dihydrochloride.cdx
csChFnd80/09011709562D

 33 33  0  0  0  0  0  0  0  0999 V2000
    4.1915    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1915    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (188)
188

>  <Formula> (188)
C24H35Cl2N3O4

>  <MolWeight> (188)
500.4584

>  <Item Name> (188)
Ranolazine dihydrochloride

>  <Catalog Number> (188)
S1425

>  <Synonyms> (188)
RS 43285-193, RS-43285, Ranexa, renolazine

>  <Target> (188)
Calcium Channel

>  <Form> (188)
Dihydrochloride

>  <URL> (188)
http://www.selleckchem.com/products/Ranolazine-dihydrochloride.html

>  <CAS Number> (188)
95635-56-6

>  <ALogP> (188)
3.755

>  <HBA_Count> (188)
3

>  <HBD_Count> (188)
2

>  <Num_RotatableBonds> (188)
9

>  <Name> (188)
Ranolazine dihydrochloride.cdx

$$$$
Repaglinide.cdx
csChFnd80/09011709562D

 33 35  0  0  0  0  0  0  0  0999 V2000
    3.6247    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (189)
189

>  <Formula> (189)
C27H36N2O4

>  <MolWeight> (189)
452.58574

>  <Item Name> (189)
Repaglinide

>  <Catalog Number> (189)
S1426

>  <Synonyms> (189)
Prandin, GlucoNorm, NovoNorm

>  <Target> (189)
Potassium Channel

>  <Form> (189)
Free Base

>  <URL> (189)
http://www.selleckchem.com/products/Repaglinide.html

>  <CAS Number> (189)
135062-02-1

>  <ALogP> (189)
5.307

>  <HBA_Count> (189)
3

>  <HBD_Count> (189)
1

>  <Num_RotatableBonds> (189)
10

>  <Name> (189)
Repaglinide.cdx

$$$$
Rolipram.cdx
csChFnd80/09011709562D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.7761    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13  7  1  0  0  0  0
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 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (190)
190

>  <Formula> (190)
C16H21NO3

>  <MolWeight> (190)
275.34284

>  <Item Name> (190)
Rolipram

>  <Catalog Number> (190)
S1430

>  <Synonyms> (190)
N/A

>  <Target> (190)
PDE

>  <Form> (190)
Free Base

>  <URL> (190)
http://www.selleckchem.com/products/Rolipram.html

>  <CAS Number> (190)
61413-54-5

>  <ALogP> (190)
2.349

>  <HBA_Count> (190)
3

>  <HBD_Count> (190)
1

>  <Num_RotatableBonds> (190)
4

>  <Name> (190)
Rolipram.cdx

$$$$
A 922500.cdx
csChFnd80/09011709562D

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   17.2479    2.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.0112    4.7670    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (191)
191

>  <Formula> (191)
C26H24N2O4

>  <MolWeight> (191)
428.47976

>  <Item Name> (191)
A 922500

>  <Catalog Number> (191)
S2674

>  <Synonyms> (191)
N/A

>  <Target> (191)
Diacylglycerol Acyltransferase 1

>  <Form> (191)
Free Base

>  <URL> (191)
http://www.selleckchem.com/products/a-922500.html

>  <CAS Number> (191)
959122-11-3

>  <ALogP> (191)
4.636

>  <HBA_Count> (191)
3

>  <HBD_Count> (191)
2

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6

>  <Name> (191)
A 922500.cdx

$$$$
Sildenafil citrate.cdx
csChFnd80/09011709562D

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M  END
>  <Mol_ID> (192)
192

>  <Formula> (192)
C28H38N6O11S

>  <MolWeight> (192)
666.69992

>  <Item Name> (192)
Sildenafil citrate

>  <Catalog Number> (192)
S1431

>  <Synonyms> (192)
Viagra, Revatio

>  <Target> (192)
PDE

>  <Form> (192)
Citrate

>  <URL> (192)
http://www.selleckchem.com/products/Sildenafil-citrate.html

>  <CAS Number> (192)
171599-83-0

>  <ALogP> (192)
-2.107

>  <HBA_Count> (192)
9

>  <HBD_Count> (192)
1

>  <Num_RotatableBonds> (192)
12

>  <Name> (192)
Sildenafil citrate.cdx

$$$$

csChFnd80/09011709562D

 28 28  0  0  0  0  0  0  0  0999 V2000
    7.6498   -7.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (193)
193

>  <Formula> (193)
C18H27N3O6S

>  <MolWeight> (193)
413.48848

>  <Item Name> (193)
Sumatriptan succinate

>  <Catalog Number> (193)
S1432

>  <Synonyms> (193)
Imigran, mitrex, Imitrex, Suminat, Sumitrex

>  <Target> (193)
5-HT Receptor

>  <Form> (193)
Succinate

>  <URL> (193)
http://www.selleckchem.com/products/Sumatriptan-succinate.html

>  <CAS Number> (193)
103628-48-4

>  <ALogP> (193)
-1.958

>  <HBA_Count> (193)
4

>  <HBD_Count> (193)
2

>  <Num_RotatableBonds> (193)
9

$$$$
Tianeptine sodium salt.cdx
csChFnd80/09011709562D

 30 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (194)
194

>  <Formula> (194)
C21H24ClN2NaO4S

>  <MolWeight> (194)
458.93403

>  <Item Name> (194)
Tianeptine sodium

>  <Catalog Number> (194)
S1436

>  <Synonyms> (194)
Stablon, Coaxil, Tatinol

>  <Target> (194)
5-HT Receptor

>  <Form> (194)
Sodium Salt

>  <URL> (194)
http://www.selleckchem.com/products/Tianeptine-sodium-salt.html

>  <CAS Number> (194)
30123-17-2

>  <ALogP> (194)
2.453

>  <HBA_Count> (194)
2

>  <HBD_Count> (194)
1

>  <Num_RotatableBonds> (194)
8

>  <Name> (194)
Tianeptine sodium salt.cdx

$$$$
Topiramate.cdx
csChFnd80/09011709562D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.7240    3.0357    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4240    1.8233    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8240    1.8233    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5240    3.0357    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8240    4.2481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    4.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5139    4.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7608    0.7829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0397    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8934    2.7446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3920    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4021    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8615    3.6646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8480    4.6511    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.1956    4.2900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8480    6.0511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8480    3.2511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3546    2.7446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4872    0.7829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0382    2.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  6  0  0  0
  3  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  1  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  2  0  0  0  0
  1 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  2 20  1  6  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (195)
195

>  <Formula> (195)
C12H21NO8S

>  <MolWeight> (195)
339.36204

>  <Item Name> (195)
Topiramate

>  <Catalog Number> (195)
S1438

>  <Synonyms> (195)
Topamax

>  <Target> (195)
Carbonic Anhydrase

>  <Form> (195)
Free Base

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

>  <CAS Number> (195)
97240-79-4

>  <ALogP> (195)
-1.932

>  <HBA_Count> (195)
6

>  <HBD_Count> (195)
1

>  <Num_RotatableBonds> (195)
3

>  <Name> (195)
Topiramate.cdx

$$$$
Venlafaxine hydrochloride.cdx
csChFnd80/09011709562D

 21 21  0  0  0  0  0  0  0  0999 V2000
    2.0115    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0115    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2240    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4364    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4364    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2240    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2240    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.4322    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0157    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4322    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0157    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2240    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8075    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6446    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8571    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8571    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6446    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4322    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0653    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0653    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2358    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 10  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (196)
196

>  <Formula> (196)
C17H28ClNO2

>  <MolWeight> (196)
313.86272

>  <Item Name> (196)
Venlafaxine HCl

>  <Catalog Number> (196)
S1441

>  <Synonyms> (196)
Effexor, Efexor

>  <Target> (196)
5-HT Receptor

>  <Form> (196)
Hydrochloride

>  <URL> (196)
http://www.selleckchem.com/products/Venlafaxine-hydrochloride.html

>  <CAS Number> (196)
99300-78-4

>  <ALogP> (196)
3.404

>  <HBA_Count> (196)
1

>  <HBD_Count> (196)
0

>  <Num_RotatableBonds> (196)
5

>  <Name> (196)
Venlafaxine hydrochloride.cdx

$$$$
Voriconazole.cdx
csChFnd80/09011709562D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.8000    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    4.8413    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    4.8413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1000    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    4.8413    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8903    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8903    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1903    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8903    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9879    4.8413    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599    6.1936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    7.2578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1899    7.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810    8.7735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2685    9.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2281    8.5367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  1  0  0  0
  5 13  1  0  0  0  0
 11 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 11  1  0  0  0  0
 18 19  1  0  0  0  0
  8 20  1  6  0  0  0
  9 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 21  1  0  0  0  0
M  END
>  <Mol_ID> (197)
197

>  <Formula> (197)
C16H14F3N5O

>  <MolWeight> (197)
349.3104696

>  <Item Name> (197)
Voriconazole

>  <Catalog Number> (197)
S1442

>  <Synonyms> (197)
Vfend

>  <Target> (197)
P450

>  <Form> (197)
Free Base

>  <URL> (197)
http://www.selleckchem.com/products/Voriconazole.html

>  <CAS Number> (197)
137234-62-9

>  <ALogP> (197)
2.071

>  <HBA_Count> (197)
4

>  <HBD_Count> (197)
0

>  <Num_RotatableBonds> (197)
5

>  <Name> (197)
Voriconazole.cdx

$$$$
Aurora A Inhibitor I.cdx
csChFnd80/09011709562D

 42 46  0  0  0  0  0  0  0  0999 V2000
   10.8867    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3611    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5693    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7775    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3611    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9900    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2024    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2024    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9900    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7775    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5693    6.2903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    5.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.3854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    9.7854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   10.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 17  1  0  0  0  0
 23 24  1  0  0  0  0
  6 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 34  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
>  <Mol_ID> (198)
198

>  <Formula> (198)
C31H31ClFN7O2

>  <MolWeight> (198)
588.0749432

>  <Item Name> (198)
Aurora A Inhibitor I

>  <Catalog Number> (198)
S1451

>  <Synonyms> (198)
N/A

>  <Target> (198)
Aurora Kinase

>  <Form> (198)
Free Base

>  <URL> (198)
http://www.selleckchem.com/products/Aurora-A-Inhibitor-I.html

>  <CAS Number> (198)
1158838-45-9

>  <ALogP> (198)
5.621

>  <HBA_Count> (198)
4

>  <HBD_Count> (198)
3

>  <Num_RotatableBonds> (198)
9

>  <Name> (198)
Aurora A Inhibitor I.cdx

$$$$
Ispinesib, SB-715992.cdx
csChFnd80/09011709562D

 37 40  0  0  0  0  0  0  0  0999 V2000
    6.0538   13.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   12.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   11.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   12.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   13.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   14.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   10.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    9.7806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   10.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (199)
199

>  <Formula> (199)
C30H33ClN4O2

>  <MolWeight> (199)
517.06162

>  <Item Name> (199)
Ispinesib (SB-715992)

>  <Catalog Number> (199)
S1452

>  <Synonyms> (199)
N/A

>  <Target> (199)
Kinesin

>  <Form> (199)
Free Base

>  <URL> (199)
http://www.selleckchem.com/products/Ispinesib-mesilate(SB-715992).html

>  <CAS Number> (199)
336113-53-2

>  <ALogP> (199)
5.259

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3

>  <HBD_Count> (199)
1

>  <Num_RotatableBonds> (199)
9

>  <Name> (199)
Ispinesib, SB-715992.cdx

$$$$
Tipifarnib.cdx
csChFnd80/09011709562D

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>  <Mol_ID> (200)
200

>  <Formula> (200)
C27H22Cl2N4O

>  <MolWeight> (200)
489.39578

>  <Item Name> (200)
Tipifarnib (Zarnestra)

>  <Catalog Number> (200)
S1453

>  <Synonyms> (200)
R115777

>  <Target> (200)
Farnesyltransferase, Ras

>  <Form> (200)
Free Base

>  <URL> (200)
http://www.selleckchem.com/products/Tipifarnib(R115777).html

>  <CAS Number> (200)
192185-72-1

>  <ALogP> (200)
4.808

>  <HBA_Count> (200)
2

>  <HBD_Count> (200)
1

>  <Num_RotatableBonds> (200)
4

>  <Name> (200)
Tipifarnib.cdx

$$$$
PHA-6806320.cdx
csChFnd80/09011709562D

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>  <Mol_ID> (201)
201

>  <Formula> (201)
C28H35N7O2

>  <MolWeight> (201)
501.6232

>  <Item Name> (201)
PHA-680632

>  <Catalog Number> (201)
S1454

>  <Synonyms> (201)
N/A

>  <Target> (201)
Aurora Kinase

>  <Form> (201)
Free Base

>  <URL> (201)
http://www.selleckchem.com/products/PHA-680632.html

>  <CAS Number> (201)
398493-79-3

>  <ALogP> (201)
4.339

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3

>  <HBD_Count> (201)
3

>  <Num_RotatableBonds> (201)
6

>  <Name> (201)
PHA-6806320.cdx

$$$$
SB207499.cdx
csChFnd80/09011709562D

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>  <Mol_ID> (202)
202

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>  <MolWeight> (202)
343.4168

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ROCK

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$$$$
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JNK

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HIF

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$$$$
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SU6668

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VEGFR, PDGFR , FGFR

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Free Base

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252916-29-3

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FCE-28073(R-isomer), PNU-151774E, NW-1015

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MAO

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Mesylate

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http://www.selleckchem.com/products/Safinamide-mesilate.html

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202825-46-5

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ROCK

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M  END
>  <Mol_ID> (212)
212

>  <Formula> (212)
C25H35NO4S

>  <MolWeight> (212)
445.6147

>  <Item Name> (212)
VX-222 (VCH-222, Lomibuvir)

>  <Catalog Number> (212)
S1480

>  <Synonyms> (212)
VCH222

>  <Target> (212)
HCV Protease

>  <Form> (212)
Free Base

>  <URL> (212)
http://www.selleckchem.com/products/VX-222.html

>  <CAS Number> (212)
1026785-55-6

>  <ALogP> (212)
6.021

>  <HBA_Count> (212)
2

>  <HBD_Count> (212)
1

>  <Num_RotatableBonds> (212)
6

>  <Name> (212)
VX-222.cdx

$$$$
LY-335979.cdx
csChFnd80/09011709562D

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M  END
>  <Mol_ID> (213)
213

>  <Formula> (213)
C32H34Cl3F2N3O2

>  <MolWeight> (213)
636.9870664

>  <Item Name> (213)
LY335979 (Zosuquidar trihydrochloride)

>  <Catalog Number> (213)
S1481

>  <Synonyms> (213)
RS-33295-198

>  <Target> (213)
P-gp

>  <Form> (213)
Trihydrochloride

>  <URL> (213)
http://www.selleckchem.com/products/LY335979.html

>  <CAS Number> (213)
167465-36-3

>  <ALogP> (213)
5.845

>  <HBA_Count> (213)
2

>  <HBD_Count> (213)
1

>  <Num_RotatableBonds> (213)
6

>  <Name> (213)
LY-335979.cdx

$$$$
BMS-790052.cdx
csChFnd80/09011709562D

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M  END
>  <Mol_ID> (214)
214

>  <Formula> (214)
C40H50N8O6

>  <MolWeight> (214)
738.875

>  <Item Name> (214)
Daclatasvir (BMS-790052)

>  <Catalog Number> (214)
S1482

>  <Synonyms> (214)
N/A

>  <Target> (214)
HCV Protease

>  <Form> (214)
Free Base

>  <URL> (214)
http://www.selleckchem.com/products/BMS-790052.html

>  <CAS Number> (214)
1009119-64-5

>  <ALogP> (214)
5.048

>  <HBA_Count> (214)
8

>  <HBD_Count> (214)
4

>  <Num_RotatableBonds> (214)
13

>  <Name> (214)
BMS-790052.cdx

$$$$
MC-1568.cdx
csChFnd80/09011709562D

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 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (219)
219

>  <Formula> (219)
C17H26ClN3O2S

>  <MolWeight> (219)
371.92524

>  <Item Name> (219)
Naratriptan HCl

>  <Catalog Number> (219)
S1488

>  <Synonyms> (219)
Amerge, Naramig

>  <Target> (219)
5-HT Receptor

>  <Form> (219)
Hydrochloride

>  <URL> (219)
http://www.selleckchem.com/products/Naratriptan(Amerge).html

>  <CAS Number> (219)
143388-64-1

>  <ALogP> (219)
2.435

>  <HBA_Count> (219)
2

>  <HBD_Count> (219)
2

>  <Num_RotatableBonds> (219)
5

>  <Name> (219)
Naratriptan Hydrochloride.cdx

$$$$

csChFnd80/09011709562D

 24 25  0  0  0  0  0  0  0  0999 V2000
    8.1936   -3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (220)
220

>  <Formula> (220)
C14H16ClN3O4S2

>  <MolWeight> (220)
389.87754

>  <Item Name> (220)
PIK-93

>  <Catalog Number> (220)
S1489

>  <Synonyms> (220)
N/A

>  <Target> (220)
PI3K, VEGFR

>  <Form> (220)
Free Base

>  <URL> (220)
http://www.selleckchem.com/products/PIK-93.html

>  <CAS Number> (220)
593960-11-3

>  <ALogP> (220)
1.076

>  <HBA_Count> (220)
4

>  <HBD_Count> (220)
3

>  <Num_RotatableBonds> (220)
6

$$$$
AP24534.cdx
csChFnd80/09011709562D

 39 43  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (221)
221

>  <Formula> (221)
C29H27F3N6O

>  <MolWeight> (221)
532.5594896

>  <Item Name> (221)
Ponatinib (AP24534)

>  <Catalog Number> (221)
S1490

>  <Synonyms> (221)
N/A

>  <Target> (221)
Bcr-Abl, VEGFR, FGFR, PDGFR, Flt

>  <Form> (221)
Free Base

>  <URL> (221)
http://www.selleckchem.com/products/AP24534.html

>  <CAS Number> (221)
943319-70-8

>  <ALogP> (221)
4.884

>  <HBA_Count> (221)
3

>  <HBD_Count> (221)
1

>  <Num_RotatableBonds> (221)
7

>  <Name> (221)
AP24534.cdx

$$$$
Fludarabine.cdx
csChFnd80/09011709562D

 20 22  0  0  0  0  0  0  0  0999 V2000
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  3 20  1  6  0  0  0
M  END
>  <Mol_ID> (222)
222

>  <Formula> (222)
C10H12FN5O4

>  <MolWeight> (222)
285.2317832

>  <Item Name> (222)
Fludarabine (Fludara)

>  <Catalog Number> (222)
S1491

>  <Synonyms> (222)
F-ara-A, NSC 118218

>  <Target> (222)
STAT, DNA/RNA Synthesis

>  <Form> (222)
Free Base

>  <URL> (222)
http://www.selleckchem.com/products/Fludarabine(Fludara).html

>  <CAS Number> (222)
21679-14-1

>  <ALogP> (222)
-1.312

>  <HBA_Count> (222)
4

>  <HBD_Count> (222)
4

>  <Num_RotatableBonds> (222)
2

>  <Name> (222)
Fludarabine.cdx

$$$$
LY2228820.cdx
csChFnd80/09011709562D

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>  <Mol_ID> (223)
223

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C26H37FN6O6S2

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612.7369832

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LY2228820

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S1494

>  <Synonyms> (223)
N/A

>  <Target> (223)
p38 MAPK

>  <Form> (223)
Mesylate

>  <URL> (223)
http://www.selleckchem.com/products/LY2228820.html

>  <CAS Number> (223)
862507-23-1

>  <ALogP> (223)
5.117

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3

>  <HBD_Count> (223)
2

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5

>  <Name> (223)
LY2228820.cdx

$$$$
CELLCEPT (mycophenolate mofetil).cdx
csChFnd80/09011709562D

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M  END
>  <Mol_ID> (224)
224

>  <Formula> (224)
C23H31NO7

>  <MolWeight> (224)
433.49474

>  <Item Name> (224)
Mycophenolate mofetil (CellCept)

>  <Catalog Number> (224)
S1501

>  <Synonyms> (224)
CellCept, RS 61443, TM-MMF

>  <Target> (224)
Dehydrogenase

>  <Form> (224)
Free Base

>  <URL> (224)
http://www.selleckchem.com/products/Mycophenolate-mofetil-(CellCept).html

>  <CAS Number> (224)
128794-94-5

>  <ALogP> (224)
3.209

>  <HBA_Count> (224)
6

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1

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10

>  <Name> (224)
CELLCEPT (mycophenolate mofetil).cdx

$$$$
NEOTHYLLINE (dyphylline).cdx
csChFnd80/09011709562D

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>  <Mol_ID> (225)
225

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C10H14N4O4

>  <MolWeight> (225)
254.24256

>  <Item Name> (225)
Dyphylline (Dilor)

>  <Catalog Number> (225)
S1504

>  <Synonyms> (225)
Neothylline, Lufyllin, diprophylline

>  <Target> (225)
PDE

>  <Form> (225)
Free Base

>  <URL> (225)
http://www.selleckchem.com/products/Dyphylline(Dilor).html

>  <CAS Number> (225)
479-18-5

>  <ALogP> (225)
-1.151

>  <HBA_Count> (225)
3

>  <HBD_Count> (225)
2

>  <Num_RotatableBonds> (225)
3

>  <Name> (225)
NEOTHYLLINE (dyphylline).cdx

$$$$
CIALIS (tadalafil).cdx
csChFnd80/09011709562D

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>  <Mol_ID> (226)
226

>  <Formula> (226)
C22H19N3O4

>  <MolWeight> (226)
389.40396

>  <Item Name> (226)
Tadalafil (Cialis)

>  <Catalog Number> (226)
S1512

>  <Synonyms> (226)
IC 351

>  <Target> (226)
PDE

>  <Form> (226)
Free Base

>  <URL> (226)
http://www.selleckchem.com/products/Tadalafil(Cialis).html

>  <CAS Number> (226)
171596-29-5

>  <ALogP> (226)
2.183

>  <HBA_Count> (226)
4

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1

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1

>  <Name> (226)
CIALIS (tadalafil).cdx

$$$$
SB 939.cdx
csChFnd80/09011709562D

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239

>  <Formula> (239)
C17H14O4

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282.29066

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DMXAA (Vadimezan)

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S1537

>  <Synonyms> (239)
AS-1404, 5,6-MeXAA, NSC-640488, Vadimezan

>  <Target> (239)
VDA

>  <Form> (239)
Free Base

>  <URL> (239)
http://www.selleckchem.com/products/DMXAA(ASA404).html

>  <CAS Number> (239)
117570-53-3

>  <ALogP> (239)
3.601

>  <HBA_Count> (239)
3

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0

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2

>  <Name> (239)
DMXAA.cdx

$$$$
Dapagliflozin (BMS-512148).cdx
csChFnd80/09011709562D

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>  <Mol_ID> (240)
240

>  <Formula> (240)
C21H25ClO6

>  <MolWeight> (240)
408.8726

>  <Item Name> (240)
Dapagliflozin

>  <Catalog Number> (240)
S1548

>  <Synonyms> (240)
BMS-512148

>  <Target> (240)
SGLT

>  <Form> (240)
Free Base

>  <URL> (240)
http://www.selleckchem.com/products/Dapagliflozin.html

>  <CAS Number> (240)
461432-26-8

>  <ALogP> (240)
2.409

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2

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4

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6

>  <Name> (240)
Dapagliflozin (BMS-512148).cdx

$$$$
Pimobendan.cdx
csChFnd80/09011709562D

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>  <Mol_ID> (241)
241

>  <Formula> (241)
C19H18N4O2

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334.37182

>  <Item Name> (241)
Pimobendan (Vetmedin)

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S1550

>  <Synonyms> (241)
Acardi, pimobendane

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PDE

>  <Form> (241)
Free Base

>  <URL> (241)
http://www.selleckchem.com/products/Pimobendan(Vetmedin).html

>  <CAS Number> (241)
74150-27-9

>  <ALogP> (241)
2.936

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4

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2

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3

>  <Name> (241)
Pimobendan.cdx

$$$$
Clarithromycin.cdx
csChFnd80/09011709562D

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242

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csChFnd80/09011709562D

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ATM

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Free Base

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KU-60019.cdx

$$$$
BS-181.cdx
csChFnd80/09011709562D

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253

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C22H33ClN6

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BS-181 HCl

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S1572

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N/A

>  <Target> (253)
CDK

>  <Form> (253)
Hydrochloride

>  <URL> (253)
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1397219-81-6

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>  <Name> (253)
BS-181.cdx

$$$$
Fasudil HCl.cdx
csChFnd80/09011709562D

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254

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C14H18ClN3O2S

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>  <Item Name> (254)
Fasudil HCl (HA-1077)

>  <Catalog Number> (254)
S1573

>  <Synonyms> (254)
AT-877

>  <Target> (254)
ROCK

>  <Form> (254)
Hydrochloride

>  <URL> (254)
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105628-07-7

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>  <Name> (254)
Fasudil HCl.cdx

$$$$
BIRB 796 (Doramapimod).cdx
csChFnd80/09011709562D

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M  END
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255

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C31H37N5O3

>  <MolWeight> (255)
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BIRB 796 (Doramapimod)

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S1574

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N/A

>  <Target> (255)
p38 MAPK

>  <Form> (255)
Free Base

>  <URL> (255)
http://www.selleckchem.com/products/BIRB-796-(Doramapimod).html

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285983-48-4

>  <ALogP> (255)
5.907

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>  <Name> (255)
BIRB 796 (Doramapimod).cdx

$$$$
RO4929097.cdx
csChFnd80/09011709562D

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>  <Mol_ID> (256)
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>  <Formula> (256)
C22H20F5N3O3

>  <MolWeight> (256)
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>  <Item Name> (256)
RO4929097

>  <Catalog Number> (256)
S1575

>  <Synonyms> (256)
RO-4929097

>  <Target> (256)
Y-Secretase

>  <Form> (256)
Free Base

>  <URL> (256)
http://www.selleckchem.com/products/RO4929097.html

>  <CAS Number> (256)
847925-91-1

>  <ALogP> (256)
3.184

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>  <Num_RotatableBonds> (256)
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>  <Name> (256)
RO4929097.cdx

$$$$
Tie 2k inase inhibitor.cdx
csChFnd80/09011709562D

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>  <Mol_ID> (257)
257

>  <Formula> (257)
C26H21N3O2S

>  <MolWeight> (257)
439.52884

>  <Item Name> (257)
Tie2 kinase inhibitor

>  <Catalog Number> (257)
S1577

>  <Synonyms> (257)
N/A

>  <Target> (257)
Tie-2

>  <Form> (257)
Free Base

>  <URL> (257)
http://www.selleckchem.com/products/Tie2-kinase-inhibitor.html

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948557-43-5

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4.57

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>  <Name> (257)
Tie 2k inase inhibitor.cdx

$$$$
Altrenogest.cdx
csChFnd80/09011709562D

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258

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S3167

>  <Synonyms> (258)
N/A

>  <Target> (258)
Estrogen/progestogen Receptor

>  <Form> (258)
Free Base

>  <URL> (258)
http://www.selleckchem.com/products/altrenogest.html

>  <CAS Number> (258)
850-52-2

>  <ALogP> (258)
3.561

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1

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>  <Name> (258)
Altrenogest.cdx

$$$$
Apixaban.cdx
csChFnd80/09011709562D

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 32 27  1  0  0  0  0
 28 33  2  0  0  0  0
 18 34  2  0  0  0  0
M  END
>  <Mol_ID> (259)
259

>  <Formula> (259)
C25H25N5O4

>  <MolWeight> (259)
459.4971

>  <Item Name> (259)
Apixaban

>  <Catalog Number> (259)
S1593

>  <Synonyms> (259)
N/A

>  <Target> (259)
Factor Xa

>  <Form> (259)
Free Base

>  <URL> (259)
http://www.selleckchem.com/products/Apixaban(BMS-562247-01).html

>  <CAS Number> (259)
503612-47-3

>  <ALogP> (259)
2.865

>  <HBA_Count> (259)
5

>  <HBD_Count> (259)
1

>  <Num_RotatableBonds> (259)
5

>  <Name> (259)
Apixaban.cdx

$$$$
Semagacestat.cdx
csChFnd80/09011709562D

 26 27  0  0  0  0  0  0  0  0999 V2000
    1.2082    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6289    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (260)
260

>  <Formula> (260)
C19H27N3O4

>  <MolWeight> (260)
361.43538

>  <Item Name> (260)
Semagacestat (LY450139)

>  <Catalog Number> (260)
S1594

>  <Synonyms> (260)
LY-450139, LY450139

>  <Target> (260)
Gamma-secretase

>  <Form> (260)
Free Base

>  <URL> (260)
http://www.selleckchem.com/products/Semagacestat(LY450139).html

>  <CAS Number> (260)
425386-60-3

>  <ALogP> (260)
0.632

>  <HBA_Count> (260)
3

>  <HBD_Count> (260)
3

>  <Num_RotatableBonds> (260)
5

>  <Name> (260)
Semagacestat.cdx

$$$$

csChFnd80/09011709562D

 38 41  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (261)
261

>  <Formula> (261)
C27H30Cl2F2N6O

>  <MolWeight> (261)
563.4695064

>  <Item Name> (261)
NVP-BSK805 2HCl

>  <Catalog Number> (261)
S2686

>  <Synonyms> (261)
N/A

>  <Target> (261)
JAK

>  <Form> (261)
HCl

>  <URL> (261)
http://www.selleckchem.com/products/nvp-bsk805.html

>  <CAS Number> (261)
1092499-93-8 (free base)

>  <ALogP> (261)
3.92

>  <HBA_Count> (261)
4

>  <HBD_Count> (261)
1

>  <Num_RotatableBonds> (261)
5

$$$$
MESTINON (pyridostigmine bromide).cdx
csChFnd80/09011709562D

 14 13  0  0  0  0  0  0  0  0999 V2000
    6.0664    4.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    5.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  2  8  1  0  0  0  0
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 10 12  1  0  0  0  0
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M  END
>  <Mol_ID> (262)
262

>  <Formula> (262)
C9H13BrN2O2

>  <MolWeight> (262)
261.11572

>  <Item Name> (262)
Pyridostigmine Bromide (Mestinon)

>  <Catalog Number> (262)
S1608

>  <Synonyms> (262)
Mestinon, Regonol

>  <Target> (262)
AChR

>  <Form> (262)
Bromide

>  <URL> (262)
http://www.selleckchem.com/products/Pyridostigmine-Bromide(Mestinon).html

>  <CAS Number> (262)
101-26-8

>  <ALogP> (262)
-1.014

>  <HBA_Count> (262)
2

>  <HBD_Count> (262)
0

>  <Num_RotatableBonds> (262)
2

>  <Name> (262)
MESTINON (pyridostigmine bromide).cdx

$$$$
RILUZOLE (riluzole).cdx
csChFnd80/09011709562D

 15 16  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (263)
263

>  <Formula> (263)
C8H5F3N2OS

>  <MolWeight> (263)
234.1983096

>  <Item Name> (263)
Riluzole (Rilutek)

>  <Catalog Number> (263)
S1614

>  <Synonyms> (263)
PK-26124, RP-54274, Rilutek

>  <Target> (263)
Sodium Channel

>  <Form> (263)
Free Base

>  <URL> (263)
http://www.selleckchem.com/products/Riluzole(Rilutek).html

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1744-22-5

>  <ALogP> (263)
3.828

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2

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1

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2

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RILUZOLE (riluzole).cdx

$$$$
RISPERIDONE (risperidone).cdx
csChFnd80/09011709562D

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>  <Mol_ID> (264)
264

>  <Formula> (264)
C23H27FN4O2

>  <MolWeight> (264)
410.4844832

>  <Item Name> (264)
Risperidone (Risperdal)

>  <Catalog Number> (264)
S1615

>  <Synonyms> (264)
R 64 766, Risperdal

>  <Target> (264)
5-HT Receptor

>  <Form> (264)
Free Base

>  <URL> (264)
http://www.selleckchem.com/products/Risperidone(Risperdal).html

>  <CAS Number> (264)
106266-06-2

>  <ALogP> (264)
3.317

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4

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0

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4

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RISPERIDONE (risperidone).cdx

$$$$
ACETADOTE (acetylcysteine).cdx
csChFnd80/09011709562D

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>  <Mol_ID> (265)
265

>  <Formula> (265)
C5H9NO3S

>  <MolWeight> (265)
163.19486

>  <Item Name> (265)
Acetylcysteine

>  <Catalog Number> (265)
S1623

>  <Synonyms> (265)
N-acetylcysteine, N-acetyl-L-cysteine, NAC, A

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AChR

>  <Form> (265)
Free Base

>  <URL> (265)
http://www.selleckchem.com/products/Acetylcysteine.html

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616-91-1

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-0.578

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2

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1

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3

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ACETADOTE (acetylcysteine).cdx

$$$$
Naproxen sodium.cdx
csChFnd80/09011709562D

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>  <Mol_ID> (266)
266

>  <Formula> (266)
C14H13NaO3

>  <MolWeight> (266)
252.24099

>  <Item Name> (266)
Naproxen Sodium

>  <Catalog Number> (266)
S1626

>  <Synonyms> (266)
Anaprox, Naprelan

>  <Target> (266)
COX

>  <Form> (266)
Sodium Salt

>  <URL> (266)
http://www.selleckchem.com/products/Naproxen-Sodium(Aleve).html

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26159-34-2

>  <ALogP> (266)
1.375

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Naproxen sodium.cdx

$$$$
ALLOPURINOL (allopurinol).cdx
csChFnd80/09011709562D

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>  <Mol_ID> (267)
267

>  <Formula> (267)
C5H4N4O

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>  <Item Name> (267)
Allopurinol (Zyloprim)

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S1630

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Aloprim

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Others

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Free Base

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http://www.selleckchem.com/products/Allopurinol(Zyloprim).html

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315-30-0

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-2.125

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ALLOPURINOL (allopurinol).cdx

$$$$
ACHES-N-PAIN (ibuprofen).cdx
csChFnd80/09011709562D

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>  <Mol_ID> (268)
268

>  <Formula> (268)
C13H18O2

>  <MolWeight> (268)
206.28082

>  <Item Name> (268)
Ibuprofen (Advil)

>  <Catalog Number> (268)
S1638

>  <Synonyms> (268)
Brufen, Nurofen, Motrin

>  <Target> (268)
COX

>  <Form> (268)
Free Base

>  <URL> (268)
http://www.selleckchem.com/products/Ibuprofen(Advil).html

>  <CAS Number> (268)
15687-27-1

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3.607

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0

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ACHES-N-PAIN (ibuprofen).cdx

$$$$
ACTRON (ketoprofen).cdx
csChFnd80/09011709562D

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>  <Mol_ID> (269)
269

>  <Formula> (269)
C16H14O3

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>  <Item Name> (269)
Ketoprofen (Actron)

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S1645

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Orudis, Oruvail

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COX

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Free Base

>  <URL> (269)
http://www.selleckchem.com/products/Ketoprofen(Actron).html

>  <CAS Number> (269)
22071-15-4

>  <ALogP> (269)
3.361

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2

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0

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4

>  <Name> (269)
ACTRON (ketoprofen).cdx

$$$$
AT101.cdx
csChFnd80/09011709562D

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>  <Mol_ID> (270)
270

>  <Formula> (270)
C32H34O10

>  <MolWeight> (270)
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>  <Item Name> (270)
AT101

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S2812

>  <Synonyms> (270)
N/A

>  <Target> (270)
Bcl-2

>  <Form> (270)
acetic acid salt

>  <URL> (270)
http://www.selleckchem.com/products/at101.html

>  <CAS Number> (270)
866541-93-7

>  <ALogP> (270)
6.388

>  <HBA_Count> (270)
3

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6

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5

>  <Name> (270)
AT101.cdx

$$$$
ZOMIG (zolmitriptan).cdx
csChFnd80/09011709562D

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>  <Mol_ID> (271)
271

>  <Formula> (271)
C16H21N3O2

>  <MolWeight> (271)
287.35684

>  <Item Name> (271)
Zolmitriptan (Zomig)

>  <Catalog Number> (271)
S1649

>  <Synonyms> (271)
Zomig, Zomigon, AscoTopand, Zomigoro

>  <Target> (271)
5-HT Receptor

>  <Form> (271)
Free Base

>  <URL> (271)
http://www.selleckchem.com/products/Zolmitriptan(Zomig).html

>  <CAS Number> (271)
139264-17-8

>  <ALogP> (271)
2.457

>  <HBA_Count> (271)
2

>  <HBD_Count> (271)
2

>  <Num_RotatableBonds> (271)
5

>  <Name> (271)
ZOMIG (zolmitriptan).cdx

$$$$
DYNACIRC (isradipine).cdx
csChFnd80/09011709562D

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>  <Mol_ID> (272)
272

>  <Formula> (272)
C19H21N3O5

>  <MolWeight> (272)
371.38714

>  <Item Name> (272)
Isradipine (Dynacirc)

>  <Catalog Number> (272)
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>  <Synonyms> (272)
DynaCirc, Prescal, PN-200-110, Clivoten, Esradin

>  <Target> (272)
Calcium Channel

>  <Form> (272)
Free Base

>  <URL> (272)
http://www.selleckchem.com/products/Isradipine(Dynacirc).html

>  <CAS Number> (272)
75695-93-1

>  <ALogP> (272)
2.168

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7

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1

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>  <Name> (272)
DYNACIRC (isradipine).cdx

$$$$
ESTROGENIC SUBSTANCE (estrone).cdx
csChFnd80/09011709562D

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>  <Mol_ID> (273)
273

>  <Formula> (273)
C18H22O2

>  <MolWeight> (273)
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>  <Item Name> (273)
Estrone

>  <Catalog Number> (273)
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>  <Synonyms> (273)
Oestrone

>  <Target> (273)
Estrogen/progestogen Receptor

>  <Form> (273)
Free Base

>  <URL> (273)
http://www.selleckchem.com/products/Estrone.html

>  <CAS Number> (273)
53-16-7

>  <ALogP> (273)
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1

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1

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>  <Name> (273)
ESTROGENIC SUBSTANCE (estrone).cdx

$$$$
Pregnenolone.cdx
csChFnd80/09011709562D

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    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    6.2495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    6.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  1  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 17 22  1  1  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 10 25  1  6  0  0  0
 11 26  1  6  0  0  0
M  END
>  <Mol_ID> (274)
274

>  <Formula> (274)
C21H32O2

>  <MolWeight> (274)
316.47758

>  <Item Name> (274)
Pregnenolone

>  <Catalog Number> (274)
S1914

>  <Synonyms> (274)
N/A

>  <Target> (274)
Estrogen/progestogen Receptor

>  <Form> (274)
Free Base

>  <URL> (274)
http://www.selleckchem.com/products/pregnenolone.html

>  <CAS Number> (274)
145-13-1

>  <ALogP> (274)
3.624

>  <HBA_Count> (274)
1

>  <HBD_Count> (274)
1

>  <Num_RotatableBonds> (274)
1

>  <Name> (274)
Pregnenolone.cdx

$$$$
GEMCITABINE (gemcitabine).cdx
csChFnd80/09011709562D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1203    2.2281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    3.2685    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3571    4.4810    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9877    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    3.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9245    5.7555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0120    1.8482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6354    4.5523    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    5.5899    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  2  0  0  0  0
  9  5  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 11 14  1  1  0  0  0
 12 15  1  6  0  0  0
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
>  <Mol_ID> (275)
275

>  <Formula> (275)
C9H11F2N3O4

>  <MolWeight> (275)
263.1981464

>  <Item Name> (275)
Gemcitabine (Gemzar)

>  <Catalog Number> (275)
S1714

>  <Synonyms> (275)
Gemzar

>  <Target> (275)
Autophagy,DNA/RNA Synthesis

>  <Form> (275)
Free Base

>  <URL> (275)
http://www.selleckchem.com/products/Gemcitabine(Gemzar).html

>  <CAS Number> (275)
95058-81-4

>  <ALogP> (275)
-1.394

>  <HBA_Count> (275)
3

>  <HBD_Count> (275)
3

>  <Num_RotatableBonds> (275)
2

>  <Name> (275)
GEMCITABINE (gemcitabine).cdx

$$$$
CARBAMAZEPINE (carbamazepine).cdx
csChFnd80/09011709562D

 18 20  0  0  0  0  0  0  0  0999 V2000
    3.9370    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9370    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    2.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    4.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    5.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    5.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    4.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    2.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    4.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    2.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    1.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2246    1.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5624    2.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8739    3.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8476    4.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7287    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1452    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  1  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 11 12  2  0  0  0  0
 12  8  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  4  1  0  0  0  0
  2 17  2  0  0  0  0
  2 18  1  0  0  0  0
M  END
>  <Mol_ID> (276)
276

>  <Formula> (276)
C15H12N2O

>  <MolWeight> (276)
236.26858

>  <Item Name> (276)
Carbamazepine (Carbatrol)

>  <Catalog Number> (276)
S1693

>  <Synonyms> (276)
Equetro, Tegretol, Biston

>  <Target> (276)
Autophagy,Sodium Channel

>  <Form> (276)
Free Base

>  <URL> (276)
http://www.selleckchem.com/products/Carbamazepine(Carbatrol).html

>  <CAS Number> (276)
298-46-4

>  <ALogP> (276)
2.679

>  <HBA_Count> (276)
1

>  <HBD_Count> (276)
1

>  <Num_RotatableBonds> (276)
0

>  <Name> (276)
CARBAMAZEPINE (carbamazepine).cdx

$$$$
DIDANOSINE (didanosine).cdx
csChFnd80/09011709562D

 17 19  0  0  0  0  0  0  0  0999 V2000
    2.4032    4.1388    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4032    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7347    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5576    3.4388    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7347    4.5714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745    4.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9527    3.4388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7756    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1071    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1071    4.1388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7756    4.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4846    0.9368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8564    0.4326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1475    1.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4744    2.2332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  1  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  8  1  0  0  0  0
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 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 10  1  0  0  0  0
 16 17  2  0  0  0  0
  4  8  1  1  0  0  0
M  END
>  <Mol_ID> (277)
277

>  <Formula> (277)
C10H12N4O3

>  <MolWeight> (277)
236.22728

>  <Item Name> (277)
Didanosine (Videx)

>  <Catalog Number> (277)
S1702

>  <Synonyms> (277)
Videx EC

>  <Target> (277)
NULL

>  <Form> (277)
Free Base

>  <URL> (277)
http://www.selleckchem.com/products/Didanosine(Videx).html

>  <CAS Number> (277)
69655-05-6

>  <ALogP> (277)
-0.844

>  <HBA_Count> (277)
4

>  <HBD_Count> (277)
2

>  <Num_RotatableBonds> (277)
2

>  <Name> (277)
DIDANOSINE (didanosine).cdx

$$$$
DIVALPROEX (divalproex sodium).cdx
csChFnd80/09011709562D

 21 18  0  0  0  0  0  0  0  0999 V2000
    2.7976   14.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1976   14.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   13.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   15.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   15.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   13.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024   16.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8976   13.2726    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.5107    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.8951   15.6932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2663   14.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6663   14.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5688   13.2038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5688   15.6203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3639   15.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3639   13.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7639   15.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4639   16.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7639   13.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4615   11.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (278)
278

>  <Formula> (278)
C16H31NaO4

>  <MolWeight> (278)
310.40471

>  <Item Name> (278)
Divalproex sodium

>  <Catalog Number> (278)
S1703

>  <Synonyms> (278)
Depakote, Epival

>  <Target> (278)
HDAC

>  <Form> (278)
Sodium Salt

>  <URL> (278)
http://www.selleckchem.com/products/Divalproex-sodium.html

>  <CAS Number> (278)
76584-70-8

>  <ALogP> (278)
4.025

>  <HBA_Count> (278)
1

>  <HBD_Count> (278)
0

>  <Num_RotatableBonds> (278)
10

>  <Name> (278)
DIVALPROEX (divalproex sodium).cdx

$$$$
EPIVIR (lamivudine).cdx
csChFnd80/09011709562D

 15 16  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    2.7976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.4446    3.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2646    4.2514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  9  5  1  6  0  0  0
 11 14  1  6  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (279)
279

>  <Formula> (279)
C8H11N3O3S

>  <MolWeight> (279)
229.25624

>  <Item Name> (279)
Lamivudine (Epivir)

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S1706

>  <Synonyms> (279)
3TC, Zeffix, Heptovir, Epivir, Epivir-HBV

>  <Target> (279)
Reverse Transcriptase

>  <Form> (279)
Free Base

>  <URL> (279)
http://www.selleckchem.com/products/Lamivudine(Epivir).html

>  <CAS Number> (279)
134678-17-4

>  <ALogP> (279)
-0.59

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3

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2

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2

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EPIVIR (lamivudine).cdx

$$$$
DCC-2036.cdx
csChFnd80/09011709562D

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>  <Mol_ID> (280)
280

>  <Formula> (280)
C30H28FN7O3

>  <MolWeight> (280)
553.5868232

>  <Item Name> (280)
DCC-2036 (Rebastinib)

>  <Catalog Number> (280)
S2634

>  <Synonyms> (280)
N/A

>  <Target> (280)
Bcr-Abl

>  <Form> (280)
Free Base

>  <URL> (280)
http://www.selleckchem.com/products/dcc-2036.html

>  <CAS Number> (280)
1020172-07-9

>  <ALogP> (280)
5.14

>  <HBA_Count> (280)
6

>  <HBD_Count> (280)
3

>  <Num_RotatableBonds> (280)
7

>  <Name> (280)
DCC-2036.cdx

$$$$
FELDENE (piroxicam).cdx
csChFnd80/09011709562D

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>  <Mol_ID> (281)
281

>  <Formula> (281)
C15H13N3O4S

>  <MolWeight> (281)
331.34642

>  <Item Name> (281)
Piroxicam (Feldene)

>  <Catalog Number> (281)
S1713

>  <Synonyms> (281)
Roxam

>  <Target> (281)
COX

>  <Form> (281)
Free Base

>  <URL> (281)
http://www.selleckchem.com/products/Piroxicam(Feldene).html

>  <CAS Number> (281)
36322-90-4

>  <ALogP> (281)
0.501

>  <HBA_Count> (281)
4

>  <HBD_Count> (281)
2

>  <Num_RotatableBonds> (281)
2

>  <Name> (281)
FELDENE (piroxicam).cdx

$$$$
HEPSERA (adefovir dipivoxil).cdx
csChFnd80/09011709562D

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>  <Mol_ID> (282)
282

>  <Formula> (282)
C20H32N5O8P

>  <MolWeight> (282)
501.470541

>  <Item Name> (282)
Adefovir Dipivoxil (Preveon, Hepsera)

>  <Catalog Number> (282)
S1718

>  <Synonyms> (282)
Bis-POM PMEA, Preveon, Hepsera

>  <Target> (282)
Reverse Transcriptase

>  <Form> (282)
Free Base

>  <URL> (282)
http://www.selleckchem.com/products/Adefovir-Dipivoxil(Preveon).html

>  <CAS Number> (282)
142340-99-6

>  <ALogP> (282)
1.666

>  <HBA_Count> (282)
10

>  <HBD_Count> (282)
1

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15

>  <Name> (282)
HEPSERA (adefovir dipivoxil).cdx

$$$$
HIVID (zalcitabine).cdx
csChFnd80/09011709562D

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283

>  <Formula> (283)
C9H13N3O3

>  <MolWeight> (283)
211.21782

>  <Item Name> (283)
Zalcitabine

>  <Catalog Number> (283)
S1719

>  <Synonyms> (283)
Hivid, Dideoxycytidine

>  <Target> (283)
Reverse Transcriptase

>  <Form> (283)
Free Base

>  <URL> (283)
http://www.selleckchem.com/products/Zalcitabine.html

>  <CAS Number> (283)
7481-89-2

>  <ALogP> (283)
-0.991

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3

>  <HBD_Count> (283)
2

>  <Num_RotatableBonds> (283)
2

>  <Name> (283)
HIVID (zalcitabine).cdx

$$$$
NEVIRAPINE (nevirapine).cdx
csChFnd80/09011709562D

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M  END
>  <Mol_ID> (284)
284

>  <Formula> (284)
C15H14N4O

>  <MolWeight> (284)
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>  <Item Name> (284)
Nevirapine (Viramune)

>  <Catalog Number> (284)
S1742

>  <Synonyms> (284)
Viramune, BI-RG 587

>  <Target> (284)
Reverse Transcriptase

>  <Form> (284)
Free Base

>  <URL> (284)
http://www.selleckchem.com/products/Nevirapine(Viramune).html

>  <CAS Number> (284)
129618-40-2

>  <ALogP> (284)
2.293

>  <HBA_Count> (284)
3

>  <HBD_Count> (284)
1

>  <Num_RotatableBonds> (284)
1

>  <Name> (284)
NEVIRAPINE (nevirapine).cdx

$$$$
NIMOTOP (nimodipine).cdx
csChFnd80/09011709562D

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M  END
>  <Mol_ID> (285)
285

>  <Formula> (285)
C21H26N2O7

>  <MolWeight> (285)
418.44034

>  <Item Name> (285)
Nimodipine (Nimotop)

>  <Catalog Number> (285)
S1747

>  <Synonyms> (285)
Nimotop

>  <Target> (285)
Autophagy,Calcium Channel

>  <Form> (285)
Free Base

>  <URL> (285)
http://www.selleckchem.com/products/Nimodipine(Nimotop).html

>  <CAS Number> (285)
66085-59-4

>  <ALogP> (285)
2.361

>  <HBA_Count> (285)
5

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1

>  <Num_RotatableBonds> (285)
10

>  <Name> (285)
NIMOTOP (nimodipine).cdx

$$$$
QUETIAPINE FUMARATE (quetiapine fumarate).cdx
csChFnd80/09011709562D

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>  <Mol_ID> (286)
286

>  <Formula> (286)
C46H54N6O8S2

>  <MolWeight> (286)
883.08636

>  <Item Name> (286)
Quetiapine fumarate (Seroquel)

>  <Catalog Number> (286)
S1763

>  <Synonyms> (286)
ICI-204636, ZD 5077, ZM 204636, Seroquel XR

>  <Target> (286)
Dopamine Receptor

>  <Form> (286)
Fumarate

>  <URL> (286)
http://www.selleckchem.com/products/Quetiapine-fumarate(Seroquel).html

>  <CAS Number> (286)
111974-72-2

>  <ALogP> (286)
-0.718

>  <HBA_Count> (286)
6

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2

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14

>  <Name> (286)
QUETIAPINE FUMARATE (quetiapine fumarate).cdx

$$$$
TARACTAN (chlorprothixene).cdx
csChFnd80/09011709562D

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    6.0580    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
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 10  5  1  0  0  0  0
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 19 20  1  0  0  0  0
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M  END
>  <Mol_ID> (287)
287

>  <Formula> (287)
C18H18ClNS

>  <MolWeight> (287)
315.86022

>  <Item Name> (287)
Chlorprothixene

>  <Catalog Number> (287)
S1771

>  <Synonyms> (287)
Cloxan, Taractan, Truxal

>  <Target> (287)
Dopamine Receptor

>  <Form> (287)
Free Base

>  <URL> (287)
http://www.selleckchem.com/products/Chlorprothixene.html

>  <CAS Number> (287)
113-59-7

>  <ALogP> (287)
5.123

>  <HBA_Count> (287)
0

>  <HBD_Count> (287)
0

>  <Num_RotatableBonds> (287)
3

>  <Name> (287)
TARACTAN (chlorprothixene).cdx

$$$$
VIDAZA (azacitidine).cdx
csChFnd80/09011709562D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.7390    7.6619    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3867    7.2996    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6204    5.3998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.2390    8.9644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8947    6.4148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3025    8.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9815    4.0522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9916    3.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3539    1.7099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 15  9  1  0  0  0  0
 11 16  2  0  0  0  0
 13 17  1  0  0  0  0
M  END
>  <Mol_ID> (288)
288

>  <Formula> (288)
C8H12N4O5

>  <MolWeight> (288)
244.20468

>  <Item Name> (288)
Azacitidine (Vidaza)

>  <Catalog Number> (288)
S1782

>  <Synonyms> (288)
5-azacytidine, Mylosar, Ladakamycin

>  <Target> (288)
DNA/RNA Synthesis

>  <Form> (288)
Free Base

>  <URL> (288)
http://www.selleckchem.com/products/Azacitidine(Vidaza).html

>  <CAS Number> (288)
320-67-2

>  <ALogP> (288)
-2.505

>  <HBA_Count> (288)
4

>  <HBD_Count> (288)
4

>  <Num_RotatableBonds> (288)
2

>  <Name> (288)
VIDAZA (azacitidine).cdx

$$$$
ALTACE (ramipril).cdx
csChFnd80/09011709562D

 30 32  0  0  0  0  0  0  0  0999 V2000
    2.4122    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6247    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2536    6.2903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   11.1858    4.6069    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8858    5.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9490    6.8597    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1164    3.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0532    2.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3321    3.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2391    8.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2023    9.1579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5659    8.6555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 15  1  1  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
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 17 20  2  0  0  0  0
 16 15  1  6  0  0  0
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 21 19  1  6  0  0  0
 22 27  1  6  0  0  0
 24 28  1  6  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (289)
289

>  <Formula> (289)
C23H32N2O5

>  <MolWeight> (289)
416.51058

>  <Item Name> (289)
Ramipril (Altace)

>  <Catalog Number> (289)
S1793

>  <Synonyms> (289)
Tritace

>  <Target> (289)
RAAS

>  <Form> (289)
Free Base

>  <URL> (289)
http://www.selleckchem.com/products/Ramipril(Altace).html

>  <CAS Number> (289)
87333-19-5

>  <ALogP> (289)
0.308

>  <HBA_Count> (289)
4

>  <HBD_Count> (289)
1

>  <Num_RotatableBonds> (289)
10

>  <Name> (289)
ALTACE (ramipril).cdx

$$$$
Azatadine dimaleate.cdx
csChFnd80/09011709562D

 38 39  0  0  0  0  0  0  0  0999 V2000
    5.0965    7.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7070    5.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1034    5.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8891    7.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2786    8.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8822    8.3639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1028    4.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7386    4.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6402    5.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6402    6.6378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7308    7.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 35  2  0  0  0  0
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 34 37  2  0  0  0  0
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M  CFW  26 B_NG_STER 3
M  CFW  33 B_NG_STER 3
M  END
>  <Mol_ID> (290)
290

>  <Formula> (290)
C28H30N2O8

>  <MolWeight> (290)
522.5464

>  <Item Name> (290)
Azatadine maleate

>  <Catalog Number> (290)
S3186

>  <Synonyms> (290)
N/A

>  <Target> (290)
Histamine Receptor

>  <Form> (290)
Maleate

>  <URL> (290)
http://www.selleckchem.com/products/azatadine-dimaleate.html

>  <CAS Number> (290)
3978-86-7

>  <ALogP> (290)
1.128

>  <HBA_Count> (290)
5

>  <HBD_Count> (290)
0

>  <Num_RotatableBonds> (290)
4

>  <Name> (290)
Azatadine dimaleate.cdx

$$$$
Baricitinib.cdx
csChFnd80/09011709562D

 26 29  0  0  0  0  0  0  0  0999 V2000
    5.7433    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7634    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Formula> (291)
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>  <Synonyms> (291)
INCB 28050

>  <Target> (291)
JAK

>  <Form> (291)
Free Base

>  <URL> (291)
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1187594-09-7

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Baricitinib.cdx

$$$$
Amlodipine besylate.cdx
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>  <Mol_ID> (292)
292

>  <Formula> (292)
C26H31ClN2O8S

>  <MolWeight> (292)
567.05094

>  <Item Name> (292)
Amlodipine besylate (Norvasc)

>  <Catalog Number> (292)
S1813

>  <Synonyms> (292)
Istin

>  <Target> (292)
Calcium Channel

>  <Form> (292)
Besylate

>  <URL> (292)
selleckchem.com/products/Amlodipine-besylate(Norvasc).html

>  <CAS Number> (292)
111470-99-6

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>  <Name> (292)
Amlodipine besylate.cdx

$$$$
cimetidine.cdx
csChFnd80/09011709562D

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>  <Mol_ID> (293)
293

>  <Formula> (293)
C10H16N6S

>  <MolWeight> (293)
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>  <Item Name> (293)
Cimetidine (Tagamet)

>  <Catalog Number> (293)
S1845

>  <Synonyms> (293)
Tagamet, SKF-92334, Tratul, Tametin, Dyspamet, Acinil

>  <Target> (293)
NULL

>  <Form> (293)
Free Base

>  <URL> (293)
http://www.selleckchem.com/products/Cimetidine(Tagamet).html

>  <CAS Number> (293)
51481-61-9

>  <ALogP> (293)
0.007

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>  <Name> (293)
cimetidine.cdx

$$$$
LEXXEL (enalapril maleate).cdx
csChFnd80/09011709562D

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>  <Mol_ID> (294)
294

>  <Formula> (294)
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>  <MolWeight> (294)
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>  <Item Name> (294)
Enalapril maleate (Vasotec)

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>  <Synonyms> (294)
Glioten, Renitec

>  <Target> (294)
Opioid Receptor

>  <Form> (294)
Maleate

>  <URL> (294)
http://www.selleckchem.com/products/Enalapril-maleate(Vasotec).html

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76095-16-4

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-0.502

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>  <Name> (294)
LEXXEL (enalapril maleate).cdx

$$$$
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>  <Item Name> (295)
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GABA Receptor

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Free Base

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77191-36-7

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Nefiracetam.cdx

$$$$
Nicorandil.cdx
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    8.4786    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9035    2.8000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.6911    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
>  <Mol_ID> (296)
296

>  <Formula> (296)
C8H9N3O4

>  <MolWeight> (296)
211.17476

>  <Item Name> (296)
Nicorandil (Ikorel)

>  <Catalog Number> (296)
S1971

>  <Synonyms> (296)
Ikorel, Dancor, Nikoran, Aprior, Nitorubin, Sigmart

>  <Target> (296)
Potassium Channel

>  <Form> (296)
Free Base

>  <URL> (296)
http://www.selleckchem.com/products/Nicorandil(Ikorel).html

>  <CAS Number> (296)
65141-46-0

>  <ALogP> (296)
1.758

>  <HBA_Count> (296)
3

>  <HBD_Count> (296)
1

>  <Num_RotatableBonds> (296)
5

>  <Name> (296)
Nicorandil.cdx

$$$$
PAMINE (methscopolamine bromide).cdx
csChFnd80/09011709562D

 28 30  0  0  0  0  0  0  0  0999 V2000
    7.4333    7.3555    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
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  2  8  1  0  0  0  0
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 10  3  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 21  1  0  0  0  0
M  END
>  <Mol_ID> (297)
297

>  <Formula> (297)
C18H24BrNO4

>  <MolWeight> (297)
398.29146

>  <Item Name> (297)
Methscopolamine (Pamine)

>  <Catalog Number> (297)
S1978

>  <Synonyms> (297)
N/A

>  <Target> (297)
AChR

>  <Form> (297)
quaternary-N bromide salt

>  <URL> (297)
http://www.selleckchem.com/products/Methscopolamine-bromide(Pamine).html

>  <CAS Number> (297)
155-41-9

>  <ALogP> (297)
-2.949

>  <HBA_Count> (297)
3

>  <HBD_Count> (297)
1

>  <Num_RotatableBonds> (297)
5

>  <Name> (297)
PAMINE (methscopolamine bromide).cdx

$$$$
untitled.cdx
csChFnd80/09011709562D

 31 33  0  0  0  0  0  0  0  0999 V2000
    7.2788    9.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  9  1  0  0  0  0
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 29 31  2  0  0  0  0
M  END
>  <Mol_ID> (298)
298

>  <Formula> (298)
C23H23ClFNO5

>  <MolWeight> (298)
447.8838232

>  <Item Name> (298)
Elvitegravir (GS-9137)

>  <Catalog Number> (298)
S2001

>  <Synonyms> (298)
N/A

>  <Target> (298)
Integrase

>  <Form> (298)
Free Base

>  <URL> (298)
http://www.selleckchem.com/products/Elvitegravir.html

>  <CAS Number> (298)
697761-98-1

>  <ALogP> (298)
4.665

>  <HBA_Count> (298)
3

>  <HBD_Count> (298)
1

>  <Num_RotatableBonds> (298)
7

>  <Name> (298)
untitled.cdx

$$$$
Raltegravir.cdx
csChFnd80/09011709562D

 32 34  0  0  0  0  0  0  0  0999 V2000
    8.4446    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (299)
299

>  <Formula> (299)
C20H21FN6O5

>  <MolWeight> (299)
444.4163432

>  <Item Name> (299)
Raltegravir (MK-0518)

>  <Catalog Number> (299)
S2005

>  <Synonyms> (299)
Isentress

>  <Target> (299)
Integrase

>  <Form> (299)
Free Base

>  <URL> (299)
http://www.selleckchem.com/products/Raltegravir-(MK-0518).html

>  <CAS Number> (299)
518048-05-0

>  <ALogP> (299)
-0.291

>  <HBA_Count> (299)
7

>  <HBD_Count> (299)
3

>  <Num_RotatableBonds> (299)
6

>  <Name> (299)
Raltegravir.cdx

$$$$
pyrimethamine.cdx
csChFnd80/09011709562D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (300)
300

>  <Formula> (300)
C12H13ClN4

>  <MolWeight> (300)
248.71142

>  <Item Name> (300)
Pyrimethamine

>  <Catalog Number> (300)
S2006

>  <Synonyms> (300)
Daraprim

>  <Target> (300)
NULL

>  <Form> (300)
Free Base

>  <URL> (300)
http://www.selleckchem.com/products/Pyrimethamine.html

>  <CAS Number> (300)
58-14-0

>  <ALogP> (300)
2.75

>  <HBA_Count> (300)
2

>  <HBD_Count> (300)
2

>  <Num_RotatableBonds> (300)
2

>  <Name> (300)
pyrimethamine.cdx

$$$$
Synephrine.cdx
csChFnd80/09011709562D

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    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (301)
301

>  <Formula> (301)
C9H13NO2

>  <MolWeight> (301)
167.20502

>  <Item Name> (301)
Synephrine (Oxedrine)

>  <Catalog Number> (301)
S2362

>  <Synonyms> (301)
Oxedrine, p-Synephrine, Sympatol, Parasympatol, Sympaethamine

>  <Target> (301)
Androgen Receptor

>  <Form> (301)
Free Base

>  <URL> (301)
http://www.selleckchem.com/products/Synephrine(Oxedrine).html

>  <CAS Number> (301)
94-07-5

>  <ALogP> (301)
0.615

>  <HBA_Count> (301)
0

>  <HBD_Count> (301)
3

>  <Num_RotatableBonds> (301)
3

>  <Name> (301)
Synephrine.cdx

$$$$
Indirubin.cdx
csChFnd80/09011709562D

 20 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (302)
302

>  <Formula> (302)
C16H10N2O2

>  <MolWeight> (302)
262.2628

>  <Item Name> (302)
Indirubin

>  <Catalog Number> (302)
S2386

>  <Synonyms> (302)
N/A

>  <Target> (302)
GSK-3

>  <Form> (302)
Free Base

>  <URL> (302)
http://www.selleckchem.com/products/Indirubin.html

>  <CAS Number> (302)
479-41-4

>  <ALogP> (302)
1.876

>  <HBA_Count> (302)
2

>  <HBD_Count> (302)
2

>  <Num_RotatableBonds> (302)
0

>  <Name> (302)
Indirubin.cdx

$$$$
Quercetin.cdx
csChFnd80/09011709562D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (303)
303

>  <Formula> (303)
C15H10O7

>  <MolWeight> (303)
302.2357

>  <Item Name> (303)
Quercetin (Sophoretin)

>  <Catalog Number> (303)
S2391

>  <Synonyms> (303)
Meletin, Quercetine

>  <Target> (303)
PI3K, PKC, Src, Sirtuin

>  <Form> (303)
Free Base

>  <URL> (303)
http://www.selleckchem.com/products/Quercetin(Sophoretin).html

>  <CAS Number> (303)
117-39-5

>  <ALogP> (303)
1.63

>  <HBA_Count> (303)
2

>  <HBD_Count> (303)
5

>  <Num_RotatableBonds> (303)
1

>  <Name> (303)
Quercetin.cdx

$$$$
Naringenin.cdx
csChFnd80/09011709562D

 20 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (304)
304

>  <Formula> (304)
C15H12O5

>  <MolWeight> (304)
272.25278

>  <Item Name> (304)
Naringenin

>  <Catalog Number> (304)
S2394

>  <Synonyms> (304)
N/A

>  <Target> (304)
P450

>  <Form> (304)
Free Base

>  <URL> (304)
http://www.selleckchem.com/products/Naringenin.html

>  <CAS Number> (304)
480-41-1

>  <ALogP> (304)
2.373

>  <HBA_Count> (304)
2

>  <HBD_Count> (304)
3

>  <Num_RotatableBonds> (304)
1

>  <Name> (304)
Naringenin.cdx

$$$$
S-(+)-Rolipram.cdx
csChFnd80/09011709562D

 20 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (305)
305

>  <Formula> (305)
C16H21NO3

>  <MolWeight> (305)
275.34284

>  <Item Name> (305)
S-(+)-Rolipram

>  <Catalog Number> (305)
S2127

>  <Synonyms> (305)
N/A

>  <Target> (305)
PDE

>  <Form> (305)
Free Base

>  <URL> (305)
http://www.selleckchem.com/products/sRolipram.html

>  <CAS Number> (305)
85416-73-5

>  <ALogP> (305)
2.349

>  <HBA_Count> (305)
3

>  <HBD_Count> (305)
1

>  <Num_RotatableBonds> (305)
4

>  <Name> (305)
S-(+)-Rolipram.cdx

$$$$
Roflumilast.cdx
csChFnd80/09011709562D

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PDE

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Free Base

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Roflumilast.cdx

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csChFnd80/09011709562D

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E7080 (Lenvatinib)

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>  <Target> (307)
VEGFR

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Free Base

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AZD8330.cdx
csChFnd80/09011709562D

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C16H17FIN3O4

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AZD8330

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S2134

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MEK

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869357-68-6

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AZD8330.cdx

$$$$
Ethynodiol diacetate.cdx
csChFnd80/09011709562D

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>  <Mol_ID> (309)
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>  <Formula> (309)
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>  <MolWeight> (309)
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Ethynodiol diacetate

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S3160

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>  <Target> (309)
Estrogen/progestogen Receptor

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Free Base

>  <URL> (309)
http://www.selleckchem.com/products/ethynodiol-diacetate.html

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297-76-7

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Ethynodiol diacetate.cdx

$$$$
Atomoxetine hydrochloride.cdx
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310

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$$$$
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5-HT Receptor

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GPR

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GSK 1292263.cdx

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HCl

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Flt, Bcr-Abl, Aurora Kinase

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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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 10 11  1  0  0  0  0
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 15 19  1  0  0  0  0
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 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (319)
319

>  <Formula> (319)
C14H19BCl2N2O4

>  <MolWeight> (319)
361.02866

>  <Item Name> (319)
Ixazomib (MLN2238)

>  <Catalog Number> (319)
S2180

>  <Synonyms> (319)
N/A

>  <Target> (319)
Proteasome

>  <Form> (319)
Free Base

>  <URL> (319)
http://www.selleckchem.com/products/MLN-2238.html

>  <CAS Number> (319)
1072833-77-2

>  <ALogP> (319)
3.344

>  <HBA_Count> (319)
2

>  <HBD_Count> (319)
2

>  <Num_RotatableBonds> (319)
7

>  <Name> (319)
MLN2238.cdx

$$$$
Oxybutynin chloride.cdx
csChFnd80/09011709562D

 27 27  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
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 11 12  1  0  0  0  0
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 15  8  1  0  0  0  0
  9 16  1  0  0  0  0
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 16 18  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (320)
320

>  <Formula> (320)
C22H32ClNO3

>  <MolWeight> (320)
393.94738

>  <Item Name> (320)
Oxybutynin chloride

>  <Catalog Number> (320)
S3117

>  <Synonyms> (320)
N/A

>  <Target> (320)
AChR

>  <Form> (320)
Chloride

>  <URL> (320)
http://www.selleckchem.com/products/oxybutynin-chloride.html

>  <CAS Number> (320)
1508-65-2

>  <ALogP> (320)
5.028

>  <HBA_Count> (320)
2

>  <HBD_Count> (320)
0

>  <Num_RotatableBonds> (320)
10

>  <Name> (320)
Oxybutynin chloride.cdx

$$$$
untitled.cdx
csChFnd80/09011709562D

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M  END
>  <Mol_ID> (321)
321

>  <Formula> (321)
C53H84NO14P

>  <MolWeight> (321)
990.206121

>  <Item Name> (321)
Deforolimus (MK-8669) 

>  <Catalog Number> (321)
S1022

>  <Synonyms> (321)
AP23573, MK-8669

>  <Target> (321)
mTOR

>  <Form> (321)
Free Base

>  <URL> (321)
http://www.selleckchem.com/products/Deforolimus.html

>  <CAS Number> (321)
572924-54-0

>  <ALogP> (321)
6.303

>  <HBA_Count> (321)
12

>  <HBD_Count> (321)
1

>  <Num_RotatableBonds> (321)
8

$$$$
Avasimibe.cdx
csChFnd80/09011709562D

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AZD8931.cdx

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PLK

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OSI-420 (Desmethyl Erlotinib)

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CP-473420

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EGFR

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Hydrochloride

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OSI 420.cdx

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PI3K

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Free Base

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>  <Mol_ID> (333)
333

>  <Formula> (333)
C18H16F2N6

>  <MolWeight> (333)
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AZ 960

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S2214

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N/A

>  <Target> (333)
JAK

>  <Form> (333)
Free Base

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http://www.selleckchem.com/products/AZ-960.html

>  <CAS Number> (333)
905586-69-8

>  <ALogP> (333)
4.495

>  <HBA_Count> (333)
2

>  <HBD_Count> (333)
3

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5

>  <Name> (333)
AZ 960.cdx

$$$$
DAPT.cdx
csChFnd80/09011709562D

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M  END
>  <Mol_ID> (334)
334

>  <Formula> (334)
C23H26F2N2O4

>  <MolWeight> (334)
432.4603464

>  <Item Name> (334)
DAPT (GSI-IX)

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S2215

>  <Synonyms> (334)
GSI-IX

>  <Target> (334)
Gamma-secretase, Beta Amyloid

>  <Form> (334)
Free Base

>  <URL> (334)
http://www.selleckchem.com/products/DAPT-GSI-IX.html

>  <CAS Number> (334)
208255-80-5

>  <ALogP> (334)
3.385

>  <HBA_Count> (334)
4

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2

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9

>  <Name> (334)
DAPT.cdx

$$$$
Mubritinib.cdx
csChFnd80/09011709562D

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>  <Mol_ID> (335)
335

>  <Formula> (335)
C25H23F3N4O2

>  <MolWeight> (335)
468.4709296

>  <Item Name> (335)
Mubritinib (TAK 165)

>  <Catalog Number> (335)
S2216

>  <Synonyms> (335)
TAK 165, TAK165

>  <Target> (335)
HER2

>  <Form> (335)
Free Base

>  <URL> (335)
http://www.selleckchem.com/products/Mubritinib-TAK-165.html

>  <CAS Number> (335)
366017-09-6

>  <ALogP> (335)
5.844

>  <HBA_Count> (335)
5

>  <HBD_Count> (335)
0

>  <Num_RotatableBonds> (335)
11

>  <Name> (335)
Mubritinib.cdx

$$$$
irinotecan.cdx
csChFnd80/09011709562D

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>  <Mol_ID> (336)
336

>  <Formula> (336)
C33H45ClN4O9

>  <MolWeight> (336)
677.1848

>  <Item Name> (336)
Irinotecan HCl Trihydrate (Campto)

>  <Catalog Number> (336)
S2217

>  <Synonyms> (336)
CPT 11, Camptosar, Campto, Irinotecan

>  <Target> (336)
Topoisomerase

>  <Form> (336)
HCl & trihydrate

>  <URL> (336)
http://www.selleckchem.com/products/Irinotecan-Hcl-Trihydrate-Campto.html

>  <CAS Number> (336)
136572-09-3

>  <ALogP> (336)
3.446

>  <HBA_Count> (336)
6

>  <HBD_Count> (336)
0

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5

>  <Name> (336)
irinotecan.cdx

$$$$
PP442.cdx
csChFnd80/09011709562D

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mTOR

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CYT 11387

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JAK

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Free Base

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1056634-68-4

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CYT 387.cdx

$$$$
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csChFnd80/09011709562D

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Raf

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SB 590885.cdx

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P450

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520-36-5

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Apigenin.cdx

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M  END
>  <Mol_ID> (341)
341

>  <Formula> (341)
C30H48O5

>  <MolWeight> (341)
488.69912

>  <Item Name> (341)
Asiatic acid

>  <Catalog Number> (341)
S2266

>  <Synonyms> (341)
N/A

>  <Target> (341)
p38 MAPK

>  <Form> (341)
Free Base

>  <URL> (341)
http://www.selleckchem.com/products/Asiatic-acid.html

>  <CAS Number> (341)
464-92-6

>  <ALogP> (341)
4.435

>  <HBA_Count> (341)
1

>  <HBD_Count> (341)
3

>  <Num_RotatableBonds> (341)
2

>  <Name> (341)
Asiatic acid.cdx

$$$$
Baicalein.cdx
csChFnd80/09011709562D

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M  END
>  <Mol_ID> (342)
342

>  <Formula> (342)
C15H10O5

>  <MolWeight> (342)
270.2369

>  <Item Name> (342)
Baicalein

>  <Catalog Number> (342)
S2268

>  <Synonyms> (342)
N/A

>  <Target> (342)
P450

>  <Form> (342)
Free Base

>  <URL> (342)
http://www.selleckchem.com/products/Baicalein.html

>  <CAS Number> (342)
491-67-8

>  <ALogP> (342)
2.41

>  <HBA_Count> (342)
2

>  <HBD_Count> (342)
3

>  <Num_RotatableBonds> (342)
1

>  <Name> (342)
Baicalein.cdx

$$$$
Azithromycin.cdx
csChFnd80/09011709562D

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M  END
>  <Mol_ID> (343)
343

>  <Formula> (343)
C38H72N2O12

>  <MolWeight> (343)
748.98448

>  <Item Name> (343)
Azithromycin

>  <Catalog Number> (343)
s1835

>  <Synonyms> (343)
CP-62993, XZ-450

>  <Target> (343)
autophagy

>  <Form> (343)
Free Base

>  <URL> (343)
http://www.selleckchem.com/products/azithromycin-zithromax.h

>  <CAS Number> (343)
83905-01-5

>  <ALogP> (343)
2.078

>  <HBA_Count> (343)
7

>  <HBD_Count> (343)
3

>  <Num_RotatableBonds> (343)
7

>  <Name> (343)
Azithromycin.cdx

$$$$
VX 765.cdx
csChFnd80/09011709562D

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M  END
>  <Mol_ID> (344)
344

>  <Formula> (344)
C24H33ClN4O6

>  <MolWeight> (344)
508.99502

>  <Item Name> (344)
Belnacasan (VX-765)

>  <Catalog Number> (344)
S2228

>  <Synonyms> (344)
N/A

>  <Target> (344)
Caspase

>  <Form> (344)
Free Base

>  <URL> (344)
http://www.selleckchem.com/products/VX-765.html

>  <CAS Number> (344)
273404-37-8

>  <ALogP> (344)
1.698

>  <HBA_Count> (344)
6

>  <HBD_Count> (344)
3

>  <Num_RotatableBonds> (344)
8

>  <Name> (344)
VX 765.cdx

$$$$
Cryptotanshinone.cdx
csChFnd80/09011709562D

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M  END
>  <Mol_ID> (345)
345

>  <Formula> (345)
C19H20O3

>  <MolWeight> (345)
296.3603

>  <Item Name> (345)
Cryptotanshinone

>  <Catalog Number> (345)
S2285

>  <Synonyms> (345)
N/A

>  <Target> (345)
STAT

>  <Form> (345)
Free Base

>  <URL> (345)
http://www.selleckchem.com/products/Cryptotanshinone.html

>  <CAS Number> (345)
35825-57-1

>  <ALogP> (345)
3.761

>  <HBA_Count> (345)
3

>  <HBD_Count> (345)
0

>  <Num_RotatableBonds> (345)
0

>  <Name> (345)
Cryptotanshinone.cdx

$$$$
AMLODIPINE (amlodipine).cdx
csChFnd80/09011709562D

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M  END
>  <Mol_ID> (346)
346

>  <Formula> (346)
C20H25ClN2O5

>  <MolWeight> (346)
408.8759

>  <Item Name> (346)
Amlodipine (Norvasc)

>  <Catalog Number> (346)
S1905

>  <Synonyms> (346)
Istin, Norvasc, Caduet

>  <Target> (346)
Calcium Channel

>  <Form> (346)
Free Base

>  <URL> (346)
http://www.selleckchem.com/products/Amlodipine(Norvasc).html

>  <CAS Number> (346)
88150-42-9

>  <ALogP> (346)
1.576

>  <HBA_Count> (346)
5

>  <HBD_Count> (346)
2

>  <Num_RotatableBonds> (346)
10

>  <Name> (346)
AMLODIPINE (amlodipine).cdx

$$$$
10-Hydroxycamptothecin.cdx
csChFnd80/09011709562D

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M  END
>  <Mol_ID> (347)
347

>  <Formula> (347)
C20H16N2O5

>  <MolWeight> (347)
364.35144

>  <Item Name> (347)
10-Hydroxycamptothecin

>  <Catalog Number> (347)
S2423

>  <Synonyms> (347)
N/A

>  <Target> (347)
Topoisomerase

>  <Form> (347)
Free Base

>  <URL> (347)
http://www.selleckchem.com/products/10-hydroxycamptothecin.html

>  <CAS Number> (347)
19685-09-7

>  <ALogP> (347)
1.504

>  <HBA_Count> (347)
4

>  <HBD_Count> (347)
1

>  <Num_RotatableBonds> (347)
1

>  <Name> (347)
10-Hydroxycamptothecin.cdx

$$$$
Tolbutamide.cdx
csChFnd80/09011709562D

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M  END
>  <Mol_ID> (348)
348

>  <Formula> (348)
C12H18N2O3S

>  <MolWeight> (348)
270.34792

>  <Item Name> (348)
Tolbutamide

>  <Catalog Number> (348)
S2443

>  <Synonyms> (348)
N/A

>  <Target> (348)
Potassium Channel

>  <Form> (348)
Free Base

>  <URL> (348)
http://www.selleckchem.com/products/tolbutamide.html

>  <CAS Number> (348)
64-77-7

>  <ALogP> (348)
2.336

>  <HBA_Count> (348)
3

>  <HBD_Count> (348)
2

>  <Num_RotatableBonds> (348)
5

>  <Name> (348)
Tolbutamide.cdx

$$$$
Hesperetin.cdx
csChFnd80/09011709562D

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M  END
>  <Mol_ID> (349)
349

>  <Formula> (349)
C16H14O6

>  <MolWeight> (349)
302.27876

>  <Item Name> (349)
Hesperetin

>  <Catalog Number> (349)
S2308

>  <Synonyms> (349)
N/A

>  <Target> (349)
Histamine Receptor

>  <Form> (349)
Free Base

>  <URL> (349)
http://www.selleckchem.com/products/Hesperetin.html

>  <CAS Number> (349)
520-33-2

>  <ALogP> (349)
2.357

>  <HBA_Count> (349)
3

>  <HBD_Count> (349)
3

>  <Num_RotatableBonds> (349)
2

>  <Name> (349)
Hesperetin.cdx

$$$$
Honokiol.cdx
csChFnd80/09011709562D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.0951    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <Mol_ID> (350)
350

>  <Formula> (350)
C18H18O2

>  <MolWeight> (350)
266.33432

>  <Item Name> (350)
Honokiol

>  <Catalog Number> (350)
S2310

>  <Synonyms> (350)
N/A

>  <Target> (350)
Akt, MEK

>  <Form> (350)
Free Base

>  <URL> (350)
http://www.selleckchem.com/products/Honokiol.html

>  <CAS Number> (350)
35354-74-6

>  <ALogP> (350)
4.88

>  <HBA_Count> (350)
0

>  <HBD_Count> (350)
2

>  <Num_RotatableBonds> (350)
5

>  <Name> (350)
Honokiol.cdx

$$$$
Icariin.cdx
csChFnd80/09011709562D

 48 52  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.6951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (351)
351

>  <Formula> (351)
C33H40O15

>  <MolWeight> (351)
676.6617

>  <Item Name> (351)
Icariin

>  <Catalog Number> (351)
S2312

>  <Synonyms> (351)
N/A

>  <Target> (351)
PDE

>  <Form> (351)
Free Base

>  <URL> (351)
http://www.selleckchem.com/products/Icariin.html

>  <CAS Number> (351)
489-32-7

>  <ALogP> (351)
0.983

>  <HBA_Count> (351)
7

>  <HBD_Count> (351)
8

>  <Num_RotatableBonds> (351)
9

>  <Name> (351)
Icariin.cdx

$$$$
Luteolin.cdx
csChFnd80/09011709562D

 21 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (352)
352

>  <Formula> (352)
C15H10O6

>  <MolWeight> (352)
286.2363

>  <Item Name> (352)
Luteolin

>  <Catalog Number> (352)
S2320

>  <Synonyms> (352)
3',4',5,7-Tetrahydroxyflavone, Luteoline, Luteolol

>  <Target> (352)
PDE

>  <Form> (352)
Free Base

>  <URL> (352)
http://www.selleckchem.com/products/Luteolin(Luteolol).html

>  <CAS Number> (352)
491-70-3

>  <ALogP> (352)
2.168

>  <HBA_Count> (352)
2

>  <HBD_Count> (352)
4

>  <Num_RotatableBonds> (352)
1

>  <Name> (352)
Luteolin.cdx

$$$$
matrine.cdx
csChFnd80/09011709562D

 22 25  0  0  0  0  0  0  0  0999 V2000
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 13  6  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  2  0  0  0  0
  6 19  1  6  0  0  0
 10 20  1  6  0  0  0
 11 21  1  1  0  0  0
  5 22  1  6  0  0  0
M  END
>  <Mol_ID> (353)
353

>  <Formula> (353)
C15H24N2O

>  <MolWeight> (353)
248.36386

>  <Item Name> (353)
Matrine ((+)-Matrine)

>  <Catalog Number> (353)
S2322

>  <Synonyms> (353)
(+)-Matrine

>  <Target> (353)
Opioid Receptor

>  <Form> (353)
Free Base

>  <URL> (353)
http://www.selleckchem.com/products/Matrine((+)-Matrine).html

>  <CAS Number> (353)
519-02-8

>  <ALogP> (353)
1.417

>  <HBA_Count> (353)
1

>  <HBD_Count> (353)
0

>  <Num_RotatableBonds> (353)
0

>  <Name> (353)
matrine.cdx

$$$$
Parthenolide.cdx
csChFnd80/09011709562D

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    3.4240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284    1.3546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3207    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    2.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2548    2.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0183    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5149    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  6  0  0  0
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  8 13  1  1  0  0  0
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 12 16  2  0  0  0  0
  3 17  1  0  0  0  0
  4 17  1  1  0  0  0
  3 18  1  1  0  0  0
M  END
>  <Mol_ID> (354)
354

>  <Formula> (354)
C15H20O3

>  <MolWeight> (354)
248.3175

>  <Item Name> (354)
Parthenolide ((-)-Parthenolide)

>  <Catalog Number> (354)
S2341

>  <Synonyms> (354)
N/A

>  <Target> (354)
HDAC,NF-¦ÊB,Mdm2,p53

>  <Form> (354)
Free Base

>  <URL> (354)
http://www.selleckchem.com/products/Parthenolide((-)-Parthenolide).html

>  <CAS Number> (354)
20554-84-1

>  <ALogP> (354)
2.923

>  <HBA_Count> (354)
3

>  <HBD_Count> (354)
0

>  <Num_RotatableBonds> (354)
0

>  <Name> (354)
Parthenolide.cdx

$$$$
Sodium Danshensu.cdx
csChFnd80/09011709562D

 15 14  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.0160    2.2244    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (355)
355

>  <Formula> (355)
C9H9NaO5

>  <MolWeight> (355)
220.15453

>  <Item Name> (355)
Sodium Danshensu

>  <Catalog Number> (355)
S2401

>  <Synonyms> (355)
N/A

>  <Target> (355)
P450

>  <Form> (355)
Sodium Salt

>  <URL> (355)
http://www.selleckchem.com/products/Sodium-Danshensu.html

>  <CAS Number> (355)
67920-52-9

>  <ALogP> (355)
-0.795

>  <HBA_Count> (355)
0

>  <HBD_Count> (355)
3

>  <Num_RotatableBonds> (355)
3

>  <Name> (355)
Sodium Danshensu.cdx

$$$$
Chrysophanic acid.cdx
csChFnd80/09011709562D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  3 15  1  0  0  0  0
 10 16  2  0  0  0  0
  7 17  2  0  0  0  0
 11 18  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
>  <Mol_ID> (356)
356

>  <Formula> (356)
C15H10O4

>  <MolWeight> (356)
254.2375

>  <Item Name> (356)
Chrysophanic acid (Chrysophanol)

>  <Catalog Number> (356)
S2406

>  <Synonyms> (356)
Chrysophanol, NSC 37132, NSC 646567

>  <Target> (356)
EGFR, mTOR

>  <Form> (356)
Free Base

>  <URL> (356)
http://www.selleckchem.com/products/Chrysophanic-acid-Chrysophanol.html

>  <CAS Number> (356)
481-74-3

>  <ALogP> (356)
2.81

>  <HBA_Count> (356)
2

>  <HBD_Count> (356)
2

>  <Num_RotatableBonds> (356)
0

>  <Name> (356)
Chrysophanic acid.cdx

$$$$
Amantadine HCl.cdx
csChFnd80/09011709562D

 12 13  0  0  0  0  0  0  0  0999 V2000
    0.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461    0.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7004    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4006    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0543    0.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4006    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0523    2.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461    1.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0523    4.3748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4136    2.3841    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9  8  1  0  0  0  0
  3 10  1  0  0  0  0
 10  9  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (357)
357

>  <Formula> (357)
C10H18ClN

>  <MolWeight> (357)
187.70962

>  <Item Name> (357)
Amantadine hydrochloride (Symmetrel)

>  <Catalog Number> (357)
S2451

>  <Synonyms> (357)
Symmetrel

>  <Target> (357)
Dopamine Receptor

>  <Form> (357)
Hydrochloride

>  <URL> (357)
selleckchem.com/products/Amantadine-hydrochloride(Symmetrel).html

>  <CAS Number> (357)
665-66-7

>  <ALogP> (357)
1.877

>  <HBA_Count> (357)
0

>  <HBD_Count> (357)
1

>  <Num_RotatableBonds> (357)
0

>  <Name> (357)
Amantadine HCl.cdx

$$$$
Amfebutamone HCl.cdx
csChFnd80/09011709562D

 17 16  0  0  0  0  0  0  0  0999 V2000
    6.0496    3.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    1.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    3.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    3.9642    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.3594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.2667    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6331    1.8715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0042    3.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5344    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (358)
358

>  <Formula> (358)
C13H19Cl2NO

>  <MolWeight> (358)
276.20206

>  <Item Name> (358)
Amfebutamone (Bupropion) HCl

>  <Catalog Number> (358)
S2452

>  <Synonyms> (358)
Wellbutrin, Zyban, Budeprion

>  <Target> (358)
Dopamine Receptor

>  <Form> (358)
Hydrochloride

>  <URL> (358)
http://www.selleckchem.com/products/Amfebutamone-hydrochloride(Bupropion).html

>  <CAS Number> (358)
31677-93-7

>  <ALogP> (358)
3.501

>  <HBA_Count> (358)
1

>  <HBD_Count> (358)
1

>  <Num_RotatableBonds> (358)
4

>  <Name> (358)
Amfebutamone HCl.cdx

$$$$
Benserazide hydrochloride.cdx
csChFnd80/09011709562D

 19 18  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8582    4.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.8585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.1585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 16 17  1  0  0  0  0
 13 18  2  0  0  0  0
M  END
>  <Mol_ID> (359)
359

>  <Formula> (359)
C10H16ClN3O5

>  <MolWeight> (359)
293.70414

>  <Item Name> (359)
Benserazide HCl

>  <Catalog Number> (359)
S2453

>  <Synonyms> (359)
Serazide

>  <Target> (359)
Dopamine Receptor

>  <Form> (359)
Hydrochloride

>  <URL> (359)
selleckchem.com/products/Benserazide-hydrochloride(Serazide).html

>  <CAS Number> (359)
14919-77-8

>  <ALogP> (359)
-1.245

>  <HBA_Count> (359)
1

>  <HBD_Count> (359)
7

>  <Num_RotatableBonds> (359)
5

>  <Name> (359)
Benserazide hydrochloride.cdx

$$$$
Bupivacaine hydrochloride.cdx
csChFnd80/09011709562D

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (360)
360

>  <Formula> (360)
C18H29ClN2O

>  <MolWeight> (360)
324.88866

>  <Item Name> (360)
Bupivacaine hydrochloride (Marcain)

>  <Catalog Number> (360)
S2454

>  <Synonyms> (360)
Marcain, Marcaine, Sensorcaine, Vivacaine

>  <Target> (360)
Sodium Channel

>  <Form> (360)
Hydrochloride

>  <URL> (360)
selleckchem.com/products/Bupivacaine-hydrochloride(Marcain).html

>  <CAS Number> (360)
18010-40-7

>  <ALogP> (360)
4.692

>  <HBA_Count> (360)
1

>  <HBD_Count> (360)
1

>  <Num_RotatableBonds> (360)
5

>  <Name> (360)
Bupivacaine hydrochloride.cdx

$$$$
Astragaloside A.cdx
csChFnd80/09011709562D

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M  END
>  <Mol_ID> (361)
361

>  <Formula> (361)
C41H68O14

>  <MolWeight> (361)
784.97022

>  <Item Name> (361)
Astragaloside A

>  <Catalog Number> (361)
S2415

>  <Synonyms> (361)
Cyclosiversioside F

>  <Target> (361)
Calcium Channel

>  <Form> (361)
Free Base

>  <URL> (361)
http://www.selleckchem.com/products/astragaloside-a.html

>  <CAS Number> (361)
83207-58-3

>  <ALogP> (361)
-0.348

>  <HBA_Count> (361)
5

>  <HBD_Count> (361)
8

>  <Num_RotatableBonds> (361)
7

>  <Name> (361)
Astragaloside A.cdx

$$$$
Carbamyl-beta-methylcholine chloride.cdx
csChFnd80/09011709562D

 12 10  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (362)
362

>  <Formula> (362)
C7H17ClN2O2

>  <MolWeight> (362)
196.67508

>  <Item Name> (362)
Bethanechol chloride

>  <Catalog Number> (362)
S2455

>  <Synonyms> (362)
N/A

>  <Target> (362)
AChR

>  <Form> (362)
quaternary-N Chloride salt

>  <URL> (362)
selleckchem.com/products/Carbamyl-beta-methylcholine-chloride(Bethanechol-chloride).html

>  <CAS Number> (362)
590-63-6

>  <ALogP> (362)
-3.702

>  <HBA_Count> (362)
2

>  <HBD_Count> (362)
1

>  <Num_RotatableBonds> (362)
4

>  <Name> (362)
Carbamyl-beta-methylcholine chloride.cdx

$$$$
Chlorpromazine HCl.cdx
csChFnd80/09011709562D

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (363)
363

>  <Formula> (363)
C17H20Cl2N2S

>  <MolWeight> (363)
355.3251

>  <Item Name> (363)
Chlorpromazine HCl

>  <Catalog Number> (363)
S2456

>  <Synonyms> (363)
Promacid

>  <Target> (363)
Dopamine Receptor, Potassium Channel

>  <Form> (363)
Hydrochloride

>  <URL> (363)
http://www.selleckchem.com/products/Chlorpromazine-hydrochloride(Sonazine).html

>  <CAS Number> (363)
69-09-0

>  <ALogP> (363)
5.121

>  <HBA_Count> (363)
0

>  <HBD_Count> (363)
0

>  <Num_RotatableBonds> (363)
4

>  <Name> (363)
Chlorpromazine HCl.cdx

$$$$
Clonidine HCl.cdx
csChFnd80/09011709562D

 15 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 14  1  0  0  0  0
 14  9  2  0  0  0  0
M  END
>  <Mol_ID> (364)
364

>  <Formula> (364)
C9H10Cl3N3

>  <MolWeight> (364)
266.5548

>  <Item Name> (364)
Clonidine hydrochloride (Catapres)

>  <Catalog Number> (364)
S2458

>  <Synonyms> (364)
Catapres

>  <Target> (364)
Adrenergic Receptor

>  <Form> (364)
Hydrochloride

>  <URL> (364)
http://www.selleckchem.com/products/Clonidine-hydrochloride(Catapres).html

>  <CAS Number> (364)
4205-91-8

>  <ALogP> (364)
2.736

>  <HBA_Count> (364)
1

>  <HBD_Count> (364)
2

>  <Num_RotatableBonds> (364)
2

>  <Name> (364)
Clonidine HCl.cdx

$$$$
Dehydroepiandrosterone.cdx
csChFnd80/09011709562D

 24 27  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 23  1  6  0  0  0
 11 24  1  6  0  0  0
M  END
>  <Mol_ID> (365)
365

>  <Formula> (365)
C19H28O2

>  <MolWeight> (365)
288.42442

>  <Item Name> (365)
Dehydroepiandrosterone (DHEA)

>  <Catalog Number> (365)
S2604

>  <Synonyms> (365)
DHEA

>  <Target> (365)
Androgen Receptor

>  <Form> (365)
Free Base

>  <URL> (365)
http://www.selleckchem.com/products/Dehydroepiandrosterone(DHEA).html

>  <CAS Number> (365)
53-43-0

>  <ALogP> (365)
3.338

>  <HBA_Count> (365)
1

>  <HBD_Count> (365)
1

>  <Num_RotatableBonds> (365)
0

>  <Name> (365)
Dehydroepiandrosterone.cdx

$$$$
Domperidone.cdx
csChFnd80/09011709562D

 30 34  0  0  0  0  0  0  0  0999 V2000
    5.2260    1.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4384    2.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18  4  1  0  0  0  0
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 23 29  2  0  0  0  0
 26 30  1  0  0  0  0
M  END
>  <Mol_ID> (366)
366

>  <Formula> (366)
C22H24ClN5O2

>  <MolWeight> (366)
425.91126

>  <Item Name> (366)
Domperidone (Motilium)

>  <Catalog Number> (366)
S2461

>  <Synonyms> (366)
Motilium, Motillium, Motinorm, Costi

>  <Target> (366)
Dopamine Receptor

>  <Form> (366)
Free Base

>  <URL> (366)
http://www.selleckchem.com/products/Domperidone(Motilium).html

>  <CAS Number> (366)
57808-66-9

>  <ALogP> (366)
2.453

>  <HBA_Count> (366)
2

>  <HBD_Count> (366)
2

>  <Num_RotatableBonds> (366)
5

>  <Name> (366)
Domperidone.cdx

$$$$
Gallamine triethiodide.cdx
csChFnd80/09011709562D

 39 36  0  0  0  0  0  0  0  0999 V2000
    8.1209    3.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 35  1  0  0  0  0
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M  END
>  <Mol_ID> (367)
367

>  <Formula> (367)
C30H60I3N3O3

>  <MolWeight> (367)
891.52911

>  <Item Name> (367)
Gallamine triethiodide (Flaxedil)

>  <Catalog Number> (367)
S2471

>  <Synonyms> (367)
Flaxedil

>  <Target> (367)
AChR

>  <Form> (367)
tri-quaternary-N iodide salt

>  <URL> (367)
http://www.selleckchem.com/products/Gallamine-triethiodide(Flaxedil).html

>  <CAS Number> (367)
65-29-2

>  <ALogP> (367)
-8.065

>  <HBA_Count> (367)
3

>  <HBD_Count> (367)
0

>  <Num_RotatableBonds> (367)
21

>  <Name> (367)
Gallamine triethiodide.cdx

$$$$
Hexestrol.cdx
csChFnd80/09011709562D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    9.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (368)
368

>  <Formula> (368)
C18H22O2

>  <MolWeight> (368)
270.36608

>  <Item Name> (368)
Hexestrol (Bibenzyl)

>  <Catalog Number> (368)
S2473

>  <Synonyms> (368)
Bibenzyl, Cycloestrol, Dihydro-stilbestro, Dihydrostilbestrol, Estra-Plex

>  <Target> (368)
Estrogen/progestogen Receptor

>  <Form> (368)
Free Base

>  <URL> (368)
http://www.selleckchem.com/products/Hexestrol(Bibenzyl).html

>  <CAS Number> (368)
84-16-2

>  <ALogP> (368)
5.192

>  <HBA_Count> (368)
0

>  <HBD_Count> (368)
2

>  <Num_RotatableBonds> (368)
5

>  <Name> (368)
Hexestrol.cdx

$$$$
Imatinib.cdx
csChFnd80/09011709562D

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>  <Mol_ID> (369)
369

>  <Formula> (369)
C29H31N7O

>  <MolWeight> (369)
493.60274

>  <Item Name> (369)
Imatinib (STI571)

>  <Catalog Number> (369)
S2475

>  <Synonyms> (369)
STI571, Glivec

>  <Form> (369)
Free Base

>  <URL> (369)
http://www.selleckchem.com/products/Imatinib(STI571).html

>  <CAS Number> (369)
152459-95-5

>  <ALogP> (369)
4.22

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4

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2

>  <Num_RotatableBonds> (369)
7

>  <Name> (369)
Imatinib.cdx

$$$$
Loperamide HCl.cdx
csChFnd80/09011709562D

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>  <Mol_ID> (370)
370

>  <Formula> (370)
C29H34Cl2N2O2

>  <MolWeight> (370)
513.49846

>  <Item Name> (370)
Loperamide hydrochloride

>  <Catalog Number> (370)
S2480

>  <Synonyms> (370)
N/A

>  <Target> (370)
Opioid Receptor

>  <Form> (370)
Hydrochloride

>  <URL> (370)
http://www.selleckchem.com/products/Loperamide-hydrochloride.html

>  <CAS Number> (370)
34552-83-5

>  <ALogP> (370)
5.017

>  <HBA_Count> (370)
1

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0

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>  <Name> (370)
Loperamide HCl.cdx

$$$$
LY 411575.cdx
csChFnd80/09011709562D

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C26H23F2N3O4

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LY411575

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>  <Target> (371)
Gamma-secretase

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Free Base

>  <URL> (371)
http://www.selleckchem.com/products/ly-411575.html

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209984-57-6

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LY 411575.cdx

$$$$
PCI-32765.cdx
csChFnd80/09011709562D

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M  END
>  <Mol_ID> (375)
375

>  <Formula> (375)
C25H24F2N2O3

>  <MolWeight> (375)
438.4664664

>  <Item Name> (375)
Turofexorate Isopropyl (XL335)

>  <Catalog Number> (375)
S2694

>  <Synonyms> (375)
N/A

>  <Target> (375)
FXR

>  <Form> (375)
Free Base

>  <URL> (375)
http://www.selleckchem.com/products/way-362450.html

>  <CAS Number> (375)
629664-81-9

>  <ALogP> (375)
4.968

>  <HBA_Count> (375)
3

>  <HBD_Count> (375)
1

>  <Num_RotatableBonds> (375)
4

>  <Name> (375)
WAY362450.cdx

$$$$
AMG900.cdx
csChFnd80/09011709562D

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   18.1272    3.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 34 37  1  0  0  0  0
M  END
>  <Mol_ID> (376)
376

>  <Formula> (376)
C28H21N7OS

>  <MolWeight> (376)
503.57764

>  <Item Name> (376)
AMG 900

>  <Catalog Number> (376)
S2719

>  <Synonyms> (376)
N/A

>  <Target> (376)
Aurora Kinase

>  <Form> (376)
Free Base

>  <URL> (376)
http://www.selleckchem.com/products/amg-900.html

>  <CAS Number> (376)
945595-80-2

>  <ALogP> (376)
6.487

>  <HBA_Count> (376)
6

>  <HBD_Count> (376)
2

>  <Num_RotatableBonds> (376)
6

>  <Name> (376)
AMG900.cdx

$$$$
Manidipine HCl.cdx
csChFnd80/09011709562D

 47 49  0  0  0  0  0  0  0  0999 V2000
    3.6289    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (377)
377

>  <Formula> (377)
C35H40Cl2N4O6

>  <MolWeight> (377)
683.6213

>  <Item Name> (377)
Manidipine dihydrochloride (CV-4093)

>  <Catalog Number> (377)
S2482

>  <Synonyms> (377)
N/A

>  <Target> (377)
Calcium Channel

>  <Form> (377)
Dihydrochloride

>  <URL> (377)
http://www.selleckchem.com/products/Manidipine-dihydrochloride(CV-4093).html

>  <CAS Number> (377)
89226-75-5

>  <ALogP> (377)
5.822

>  <HBA_Count> (377)
4

>  <HBD_Count> (377)
1

>  <Num_RotatableBonds> (377)
12

>  <Name> (377)
Manidipine HCl.cdx

$$$$
Milrinone.cdx
csChFnd80/09011709562D

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (378)
378

>  <Formula> (378)
C12H9N3O

>  <MolWeight> (378)
211.21936

>  <Item Name> (378)
Milrinone (Primacor)

>  <Catalog Number> (378)
S2484

>  <Synonyms> (378)
Primacor

>  <Target> (378)
ATPase

>  <Form> (378)
Free Base

>  <URL> (378)
http://www.selleckchem.com/products/Milrinone(Primacor).html

>  <CAS Number> (378)
78415-72-2

>  <ALogP> (378)
0.356

>  <HBA_Count> (378)
2

>  <HBD_Count> (378)
1

>  <Num_RotatableBonds> (378)
1

>  <Name> (378)
Milrinone.cdx

$$$$
nateglinide.cdx
csChFnd80/09011709562D

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  5 10  1  1  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  1  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 15 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 15  1  0  0  0  0
M  END
>  <Mol_ID> (379)
379

>  <Formula> (379)
C19H27NO3

>  <MolWeight> (379)
317.42258

>  <Item Name> (379)
Nateglinide (Starlix)

>  <Catalog Number> (379)
S2489

>  <Synonyms> (379)
Starlix

>  <Target> (379)
Potassium Channel

>  <Form> (379)
Free Base

>  <URL> (379)
http://www.selleckchem.com/products/Nateglinide(Starlix).html

>  <CAS Number> (379)
105816-04-4

>  <ALogP> (379)
3.981

>  <HBA_Count> (379)
2

>  <HBD_Count> (379)
1

>  <Num_RotatableBonds> (379)
6

>  <Name> (379)
nateglinide.cdx

$$$$
Nitrendipine.cdx
csChFnd80/09011709562D

 26 27  0  0  0  0  0  0  0  0999 V2000
    4.8413    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.9927    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.4744    8.3879    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.6827    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 20  1  0  0  0  0
 11 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
>  <Mol_ID> (380)
380

>  <Formula> (380)
C18H20N2O6

>  <MolWeight> (380)
360.3612

>  <Item Name> (380)
Nitrendipine

>  <Catalog Number> (380)
S2491

>  <Synonyms> (380)
N/A

>  <Target> (380)
Calcium Channel

>  <Form> (380)
Free Base

>  <URL> (380)
http://www.selleckchem.com/products/Nitrendipine.html

>  <CAS Number> (380)
39562-70-4

>  <ALogP> (380)
2.115

>  <HBA_Count> (380)
4

>  <HBD_Count> (380)
1

>  <Num_RotatableBonds> (380)
7

>  <Name> (380)
Nitrendipine.cdx

$$$$
Olopatadine HCl.cdx
csChFnd80/09011709562D

 26 27  0  0  0  0  0  0  0  0999 V2000
    3.9370    5.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9370    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    6.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    7.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    8.6523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    8.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    7.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    6.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    7.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    5.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    5.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2246    5.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5624    5.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8739    7.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8476    7.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1452    3.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1452    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3534    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3534    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5616    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5851    4.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9183    5.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9410    4.1666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2287    6.4757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7551    0.3500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  1  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  8  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  4  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (381)
381

>  <Formula> (381)
C21H24ClNO3

>  <MolWeight> (381)
373.87316

>  <Item Name> (381)
Olopatadine hydrochloride (Opatanol)

>  <Catalog Number> (381)
S2494

>  <Synonyms> (381)
Opatanol, Pataday, Patanase, Allelock

>  <Target> (381)
Histamine Receptor

>  <Form> (381)
Hydrochloride

>  <URL> (381)
http://www.selleckchem.com/products/Olopatadine-hydrochloride(Opatanol).html

>  <CAS Number> (381)
140462-76-6

>  <ALogP> (381)
0.92

>  <HBA_Count> (381)
2

>  <HBD_Count> (381)
0

>  <Num_RotatableBonds> (381)
5

>  <Name> (381)
Olopatadine HCl.cdx

$$$$
Ozagrel.cdx
csChFnd80/09011709562D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.6322    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4735    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8900    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0694    2.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.3834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    0.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
M  END
>  <Mol_ID> (382)
383

>  <Formula> (382)
C13H12N2O2

>  <MolWeight> (382)
228.24658

>  <Item Name> (382)
Ozagrel

>  <Catalog Number> (382)
S2496

>  <Synonyms> (382)
OKY 046

>  <Target> (382)
Factor Xa

>  <Form> (382)
Free Base

>  <URL> (382)
http://www.selleckchem.com/products/Ozagrel.html

>  <CAS Number> (382)
82571-53-7

>  <ALogP> (382)
1.604

>  <HBA_Count> (382)
2

>  <HBD_Count> (382)
0

>  <Num_RotatableBonds> (382)
4

>  <Name> (382)
Ozagrel.cdx

$$$$
GSK2126458.cdx
csChFnd80/09011709562D

 36 40  0  0  0  0  0  0  0  0999 V2000
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    7.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
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 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
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 25 26  2  0  0  0  0
 17 26  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 27 32  2  0  0  0  0
 20 28  1  0  0  0  0
 14 23  1  0  0  0  0
 33 34  1  0  0  0  0
 11 33  1  0  0  0  0
 10 12  1  0  0  0  0
  4 35  1  0  0  0  0
  2 36  1  0  0  0  0
M  END
>  <Mol_ID> (383)
384

>  <Formula> (383)
C25H17F2N5O3S

>  <MolWeight> (383)
505.4959864

>  <Item Name> (383)
Omipalisib (GSK2126458, GSK458)

>  <Catalog Number> (383)
S2658

>  <Synonyms> (383)
N/A

>  <Target> (383)
PI3K, mTOR

>  <Form> (383)
Free Base

>  <URL> (383)
http://www.selleckchem.com/products/gsk2126458.html

>  <CAS Number> (383)
1086062-66-9

>  <ALogP> (383)
3.705

>  <HBA_Count> (383)
7

>  <HBD_Count> (383)
1

>  <Num_RotatableBonds> (383)
6

>  <Name> (383)
GSK2126458.cdx

$$$$
Racecadotril.cdx
csChFnd80/09011709562D

 27 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4660    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    6.2927    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
M  END
>  <Mol_ID> (384)
385

>  <Formula> (384)
C21H23NO4S

>  <MolWeight> (384)
385.47662

>  <Item Name> (384)
Racecadotril (Acetorphan)

>  <Catalog Number> (384)
S2503

>  <Synonyms> (384)
Acetorphan

>  <Target> (384)
Opioid Receptor

>  <Form> (384)
Free Base

>  <URL> (384)
http://www.selleckchem.com/products/Racecadotril(Acetorphan).html

>  <CAS Number> (384)
81110-73-8

>  <ALogP> (384)
3.128

>  <HBA_Count> (384)
4

>  <HBD_Count> (384)
1

>  <Num_RotatableBonds> (384)
11

>  <Name> (384)
Racecadotril.cdx

$$$$
Scopolamine hydrobromide.cdx
csChFnd80/09011709562D

 27 29  0  0  0  0  0  0  0  0999 V2000
    6.0387    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0387    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2470    2.0976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8305    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4552    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2470    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4552    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6676    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8801    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8801    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6676    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4552    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0998    5.4492    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7970    4.9375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3953    6.2032    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6783    6.7619    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0998    8.2131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9638    6.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4076    4.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6638    4.9957    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6683    7.7519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6953    7.4157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0970    3.7251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7375    9.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1065    4.0541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5340    6.9076    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  1  0  0  0
  6  7  1  0  0  0  0
  5  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  5  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 13 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
 20  1  1  6  0  0  0
 16 21  1  6  0  0  0
 15 22  1  6  0  0  0
 14 23  1  6  0  0  0
 15 24  1  0  0  0  0
 24 14  1  0  0  0  0
 17 25  1  0  0  0  0
 13 26  1  1  0  0  0
M  END
>  <Mol_ID> (385)
386

>  <Formula> (385)
C17H22BrNO4

>  <MolWeight> (385)
384.26488

>  <Item Name> (385)
Scopolamine hydrobromide

>  <Catalog Number> (385)
S2508

>  <Synonyms> (385)
N/A

>  <Target> (385)
AChR

>  <Form> (385)
Hydrobromide

>  <URL> (385)
http://www.selleckchem.com/products/Scopolamine-hydrobromide.html

>  <CAS Number> (385)
114-49-8

>  <ALogP> (385)
1.314

>  <HBA_Count> (385)
3

>  <HBD_Count> (385)
1

>  <Num_RotatableBonds> (385)
5

>  <Name> (385)
Scopolamine hydrobromide.cdx

$$$$
Sotalol HCl.cdx
csChFnd80/09011709562D

 19 18  0  0  0  0  0  0  0  0999 V2000
    5.5878    3.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2878    2.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6878    2.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3878    3.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6878    5.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2878    5.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7878    3.9958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4878    2.7834    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.1878    1.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2754    2.0834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7003    3.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    3.9958    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4951    2.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    2.7876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    1.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    0.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    5.2041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7185    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
>  <Mol_ID> (386)
387

>  <Formula> (386)
C12H21ClN2O3S

>  <MolWeight> (386)
308.82474

>  <Item Name> (386)
Sotalol HCl

>  <Catalog Number> (386)
S2509

>  <Synonyms> (386)
Sotalex

>  <Target> (386)
Adrenergic Receptor

>  <Form> (386)
Hydrochloride

>  <URL> (386)
http://www.selleckchem.com/products/Sotalol-hydrochloride(Betapace).html

>  <CAS Number> (386)
959-24-0

>  <ALogP> (386)
0.876

>  <HBA_Count> (386)
2

>  <HBD_Count> (386)
3

>  <Num_RotatableBonds> (386)
6

>  <Name> (386)
Sotalol HCl.cdx

$$$$
Vardenafil hydrochloride trihydrate.cdx
csChFnd80/09011709562D

 38 37  0  0  0  0  0  0  0  0999 V2000
    4.8518    4.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518    3.4417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0642    2.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2767    3.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2767    4.8417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0642    5.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6436    2.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311    3.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4849    5.5392    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6973    4.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6973    3.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9098    2.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1222    3.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1222    4.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9098    5.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7849    6.7517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1849    6.7517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3304    5.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3304    2.7417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3304    1.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5429    0.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5429    4.8368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7553    5.5368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7553    6.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5429    7.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3304    6.9368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5429    9.0320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0868    5.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9097    6.2368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0868    7.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5179    3.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5179    8.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8826    3.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3137    2.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6845    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.4338    3.9361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0338    3.9361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7338    2.5361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  9 16  2  0  0  0  0
  9 17  2  0  0  0  0
 14 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 18  1  0  0  0  0
 25 27  2  0  0  0  0
 23 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 24  2  0  0  0  0
 28 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (387)
388

>  <Formula> (387)
C23H39ClN6O7S

>  <MolWeight> (387)
579.10976

>  <Item Name> (387)
Vardenafil Hydrochloride Trihydrate (Vivanza

>  <Catalog Number> (387)
S2515

>  <Synonyms> (387)
Levitra

>  <Target> (387)
PDE

>  <Form> (387)
Hydrochloride trihydrate

>  <URL> (387)
http://www.selleckchem.com/products/Vardenafil(Vivanza).html

>  <CAS Number> (387)
330808-88-3

>  <ALogP> (387)
2.109

>  <HBA_Count> (387)
6

>  <HBD_Count> (387)
1

>  <Num_RotatableBonds> (387)
8

>  <Name> (387)
Vardenafil hydrochloride trihydrate.cdx

$$$$
Maprotiline hydrochloride.cdx
csChFnd80/09011709562D

 22 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (388)
389

>  <Formula> (388)
C20H24ClN

>  <MolWeight> (388)
313.86426

>  <Item Name> (388)
Maprotiline hydrochloride

>  <Catalog Number> (388)
S2517

>  <Synonyms> (388)
Deprilept, Ludiomil, Psymion

>  <Target> (388)
Reuptake inhibitor

>  <Form> (388)
Hydrochloride

>  <URL> (388)
http://www.selleckchem.com/products/Maprotiline-hydrochloride.html

>  <CAS Number> (388)
10347-81-6

>  <ALogP> (388)
4.498

>  <HBA_Count> (388)
0

>  <HBD_Count> (388)
1

>  <Num_RotatableBonds> (388)
4

>  <Name> (388)
Maprotiline hydrochloride.cdx

$$$$
Naphazoline hydrochloride.cdx
csChFnd80/09011709562D

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    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (389)
390

>  <Formula> (389)
C14H15ClN2

>  <MolWeight> (389)
246.7353

>  <Item Name> (389)
Naphazoline hydrochloride (Naphcon)

>  <Catalog Number> (389)
S2519

>  <Synonyms> (389)
Naphcon, Albalon

>  <Target> (389)
Adrenergic Receptor

>  <Form> (389)
Hydrochloride

>  <URL> (389)
http://www.selleckchem.com/products/Naphazoline-hydrochloride-Naphcon.html

>  <CAS Number> (389)
550-99-2

>  <ALogP> (389)
2.442

>  <HBA_Count> (389)
1

>  <HBD_Count> (389)
1

>  <Num_RotatableBonds> (389)
2

>  <Name> (389)
Naphazoline hydrochloride.cdx

$$$$
Epinephrine bitartrate.cdx
csChFnd80/09011709562D

 23 22  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (390)
391

>  <Formula> (390)
C13H19NO9

>  <MolWeight> (390)
333.29126

>  <Item Name> (390)
Epinephrine bitartrate (Adrenalinium)

>  <Catalog Number> (390)
S2521

>  <Synonyms> (390)
D02149, Adrenalinetartrate, Adrenaline tatrate, Epinephrine Acid Tartrate

>  <Target> (390)
Adrenergic Receptor

>  <Form> (390)
tartrate 

>  <URL> (390)
http://www.selleckchem.com/products/Epinephrine-bitartrate-Adrenalinium.html

>  <CAS Number> (390)
51-42-3

>  <ALogP> (390)
-3.996

>  <HBA_Count> (390)
2

>  <HBD_Count> (390)
6

>  <Num_RotatableBonds> (390)
6

>  <Name> (390)
Epinephrine bitartrate.cdx

$$$$
L-Adrenaline.cdx
csChFnd80/09011709562D

 13 13  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0706    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (391)
392

>  <Formula> (391)
C9H13NO3

>  <MolWeight> (391)
183.20442

>  <Item Name> (391)
L-Adrenaline (Epinephrine)

>  <Catalog Number> (391)
S2522

>  <Synonyms> (391)
Adrenaline, d-Adrenaline, Adnephrine, Adrenalin, Chelafrin, Epinefrina, Epinephran, Epirenan, Exadri

>  <Target> (391)
Adrenergic Receptor

>  <Form> (391)
Free Base

>  <URL> (391)
http://www.selleckchem.com/products/L-Adrenaline-Epinephrine.html

>  <CAS Number> (391)
51-43-4

>  <ALogP> (391)
0.372

>  <HBA_Count> (391)
0

>  <HBD_Count> (391)
4

>  <Num_RotatableBonds> (391)
3

>  <Name> (391)
L-Adrenaline.cdx

$$$$
Phenytoin sodium.cdx
csChFnd80/09011709562D

 20 21  0  0  0  0  0  0  0  0999 V2000
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 20  9  1  0  0  0  0
M  END
>  <Mol_ID> (392)
393

>  <Formula> (392)
C15H11N2NaO2

>  <MolWeight> (392)
274.24981

>  <Item Name> (392)
Phenytoin sodium (Dilantin)

>  <Catalog Number> (392)
S2524

>  <Synonyms> (392)
Aleviatin, Diphenylhydantoin sodium, Eptoin, Phenytoin soluble, Prompt; Phenytek

>  <Target> (392)
Sodium Channel

>  <Form> (392)
Sodium Salt

>  <URL> (392)
http://www.selleckchem.com/products/Phenytoin-sodium-Dilantin.html

>  <CAS Number> (392)
630-93-3

>  <ALogP> (392)
2.084

>  <HBA_Count> (392)
2

>  <HBD_Count> (392)
1

>  <Num_RotatableBonds> (392)
2

>  <Name> (392)
Phenytoin sodium.cdx

$$$$
Phenytoin.cdx
csChFnd80/09011709562D

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 19  8  1  0  0  0  0
M  END
>  <Mol_ID> (393)
394

>  <Formula> (393)
C15H12N2O2

>  <MolWeight> (393)
252.26798

>  <Item Name> (393)
Phenytoin (Lepitoin)

>  <Catalog Number> (393)
S2525

>  <Synonyms> (393)
Di-Hydan, Dihycon, Dilabid, Diphedan, Diphenat, Diphenylan, Diphenylhydantoin, Hydantol, Lehydan, NS

>  <Target> (393)
Sodium Channel

>  <Form> (393)
Free Base

>  <URL> (393)
http://www.selleckchem.com/products/Phenytoin-Lepitoin.html

>  <CAS Number> (393)
57-41-0

>  <ALogP> (393)
2.105

>  <HBA_Count> (393)
2

>  <HBD_Count> (393)
2

>  <Num_RotatableBonds> (393)
2

>  <Name> (393)
Phenytoin.cdx

$$$$
Dopamine hydrochloride.cdx
csChFnd80/09011709562D

 12 11  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (394)
395

>  <Formula> (394)
C8H12ClNO2

>  <MolWeight> (394)
189.63938

>  <Item Name> (394)
Dopamine hydrochloride (Inotropin)

>  <Catalog Number> (394)
S2529

>  <Synonyms> (394)
ASL 279, Cardiosteril, Dopamine Fresenius, Dopastat, Intropin, Rascordin, Revivan, Tensamin

>  <Target> (394)
Dopamine Receptor

>  <Form> (394)
Hydrochloride

>  <URL> (394)
http://www.selleckchem.com/products/Dopamine-hydrochloride-Inotropin.html

>  <CAS Number> (394)
62-31-7

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1.155

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0

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3

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>  <Name> (394)
Dopamine hydrochloride.cdx

$$$$
Asaraldehyde.cdx
csChFnd80/09011709562D

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M  END
>  <Mol_ID> (395)
396

>  <Formula> (395)
C10H12O4

>  <MolWeight> (395)
196.19988

>  <Item Name> (395)
Asaraldehyde (Asaronaldehyde)

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S2531

>  <Synonyms> (395)
Asaronaldehyde, Asarylaldehyde, NSC 89299

>  <Target> (395)
COX

>  <Form> (395)
Free Base

>  <URL> (395)
http://www.selleckchem.com/products/Asaraldehyde-Asaronaldehyde.html

>  <CAS Number> (395)
4460-86-0

>  <ALogP> (395)
1.54

>  <HBA_Count> (395)
4

>  <HBD_Count> (395)
0

>  <Num_RotatableBonds> (395)
4

>  <Name> (395)
Asaraldehyde.cdx

$$$$
Ritodrine hydrochloride.cdx
csChFnd80/09011709562D

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M  END
>  <Mol_ID> (396)
397

>  <Formula> (396)
C17H22ClNO3

>  <MolWeight> (396)
323.81448

>  <Item Name> (396)
Ritodrine hydrochloride (Yutopar)

>  <Catalog Number> (396)
S2533

>  <Synonyms> (396)
DU 21220; Miolene; NSC 291565

>  <Target> (396)
Adrenergic Receptor

>  <Form> (396)
Hydrochloride

>  <URL> (396)
www.selleckchem.com/products/Ritodrine-hydrochloride-Yutopar.html

>  <CAS Number> (396)
23239-51-2

>  <ALogP> (396)
3.037

>  <HBA_Count> (396)
0

>  <HBD_Count> (396)
4

>  <Num_RotatableBonds> (396)
6

>  <Name> (396)
Ritodrine hydrochloride.cdx

$$$$
untitled.cdx
csChFnd80/09011709562D

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>  <Mol_ID> (397)
398

>  <Formula> (397)
C19H18ClN3O5S

>  <MolWeight> (397)
435.88132

>  <Item Name> (397)
Rivaroxaban (Xarelto)

>  <Catalog Number> (397)
S3002

>  <Synonyms> (397)
N/A

>  <Target> (397)
Factor Xa

>  <Form> (397)
Free Base

>  <URL> (397)
http://www.selleckchem.com/products/Rivaroxaban.html

>  <CAS Number> (397)
366789-02-8

>  <ALogP> (397)
1.797

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untitled.cdx

$$$$
untitled.cdx
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>  <Mol_ID> (398)
399

>  <Formula> (398)
C15H9FN2O3

>  <MolWeight> (398)
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>  <Item Name> (398)
PTC124 (Ataluren)

>  <Catalog Number> (398)
S6003

>  <Synonyms> (398)
N/A

>  <Target> (398)
CFTR

>  <Form> (398)
Free Base

>  <URL> (398)
http://www.selleckchem.com/products/PTC124.html

>  <CAS Number> (398)
775304-57-9

>  <ALogP> (398)
2.98

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untitled.cdx

$$$$
untitled.cdx
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p38 MAPK

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Free Base

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http://www.selleckchem.com/products/VX-702.html

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745833-23-2

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untitled.cdx

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N/A

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JAK

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Citrate

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540737-29-9

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CP-690550 citrate.cdx

$$$$
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Fareston, Acapodene

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Estrogen/progestogen Receptor

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Toremifene Citrate.cdx

$$$$
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$$$$
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VEGFR, PDGFR, c-Kit

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AMPK

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Phenformin hydrochloride.cdx

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CDK

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Free Base

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CK-1827452, CK1827452

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>  <Mol_ID> (411)
412

>  <Formula> (411)
C21H22N6O3

>  <MolWeight> (411)
406.43778

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OSI-027

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S2624

>  <Synonyms> (411)
N/A

>  <Target> (411)
mTOR

>  <Form> (411)
Free Base

>  <URL> (411)
http://www.selleckchem.com/products/OSI027.html

>  <CAS Number> (411)
936890-98-1

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3.376

>  <HBA_Count> (411)
5

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2

>  <Num_RotatableBonds> (411)
4

>  <Name> (411)
OSI-027.cdx

$$$$
PP121.cdx
csChFnd80/09011709562D

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M  END
>  <Mol_ID> (412)
413

>  <Formula> (412)
C17H17N7

>  <MolWeight> (412)
319.36378

>  <Item Name> (412)
PP-121

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S2622

>  <Synonyms> (412)
N/A

>  <Target> (412)
DNA-PK, mTOR, PDGF

>  <Form> (412)
Free Base

>  <URL> (412)
http://www.selleckchem.com/products/PP121.html

>  <CAS Number> (412)
1092788-83-4

>  <ALogP> (412)
2.583

>  <HBA_Count> (412)
4

>  <HBD_Count> (412)
2

>  <Num_RotatableBonds> (412)
2

>  <Name> (412)
PP121.cdx

$$$$
WP1130.cdx
csChFnd80/09011709562D

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414

>  <Formula> (413)
C19H18BrN3O

>  <MolWeight> (413)
384.26972

>  <Item Name> (413)
Degrasyn (WP1130)

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S2243

>  <Synonyms> (413)
N/A

>  <Target> (413)
DUB, Bcr-Abl

>  <Form> (413)
Free Base

>  <URL> (413)
http://www.selleckchem.com/products/WP1130.html

>  <CAS Number> (413)
856243-80-6

>  <ALogP> (413)
4.546

>  <HBA_Count> (413)
2

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1

>  <Num_RotatableBonds> (413)
6

>  <Name> (413)
WP1130.cdx

$$$$
Clomifene citrate.cdx
csChFnd80/09011709562D

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>  <Mol_ID> (414)
415

>  <Formula> (414)
C32H36ClNO8

>  <MolWeight> (414)
598.08314

>  <Item Name> (414)
Clomifene citrate (Serophene)

>  <Catalog Number> (414)
S2561

>  <Synonyms> (414)
Clomid, Serophene, Milophene

>  <Target> (414)
Estrogen/progestogen Receptor

>  <Form> (414)
Citrate

>  <URL> (414)
http://www.selleckchem.com/products/Clomifene-citrate-Serophene.html

>  <CAS Number> (414)
50-41-9

>  <ALogP> (414)
2.129

>  <HBA_Count> (414)
4

>  <HBD_Count> (414)
0

>  <Num_RotatableBonds> (414)
14

>  <Name> (414)
Clomifene citrate.cdx

$$$$
Isoprenaline hydrochloride.cdx
csChFnd80/09011709562D

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   11.4472    1.4972    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  2  7  1  0  0  0  0
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  5  9  1  0  0  0  0
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 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (415)
416

>  <Formula> (415)
C11H18ClNO3

>  <MolWeight> (415)
247.71852

>  <Item Name> (415)
Isoprenaline hydrochloride

>  <Catalog Number> (415)
S2566

>  <Synonyms> (415)
Isuprel, Isadrine, Euspiran, Proternol, NSC 37745, NSC 89747

>  <Target> (415)
Adrenergic Receptor

>  <Form> (415)
Hydrochloride

>  <URL> (415)
http://www.selleckchem.com/products/Isoprenaline-hydrochloride.html

>  <CAS Number> (415)
51-30-9

>  <ALogP> (415)
1.481

>  <HBA_Count> (415)
0

>  <HBD_Count> (415)
4

>  <Num_RotatableBonds> (415)
4

>  <Name> (415)
Isoprenaline hydrochloride.cdx

$$$$
Rosiglitazone.cdx
csChFnd80/09011709562D

 25 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 23 24  2  0  0  0  0
 21 25  2  0  0  0  0
M  END
>  <Mol_ID> (416)
417

>  <Formula> (416)
C18H19N3O3S

>  <MolWeight> (416)
357.42676

>  <Item Name> (416)
Rosiglitazone (Avandia)

>  <Catalog Number> (416)
S2556

>  <Synonyms> (416)
Avandia, BRL-49653

>  <Target> (416)
PPAR

>  <Form> (416)
Free Base

>  <URL> (416)
http://www.selleckchem.com/products/Rosiglitazone-Avandia.html

>  <CAS Number> (416)
122320-73-4

>  <ALogP> (416)
3.268

>  <HBA_Count> (416)
4

>  <HBD_Count> (416)
1

>  <Num_RotatableBonds> (416)
7

>  <Name> (416)
Rosiglitazone.cdx

$$$$
BKM-120.cdx
csChFnd80/09011709562D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (417)
418

>  <Formula> (417)
C18H21F3N6O2

>  <MolWeight> (417)
410.3935496

>  <Item Name> (417)
BKM120 (NVP-BKM120)

>  <Catalog Number> (417)
S2247

>  <Synonyms> (417)
N/A

>  <Target> (417)
PI3K

>  <Form> (417)
Free Base

>  <URL> (417)
http://www.selleckchem.com/products/BKM-120.html

>  <CAS Number> (417)
944396-07-0

>  <ALogP> (417)
2.342

>  <HBA_Count> (417)
5

>  <HBD_Count> (417)
1

>  <Num_RotatableBonds> (417)
4

>  <Name> (417)
BKM-120.cdx

$$$$
GW3965 hydrochloride.cdx
csChFnd80/09011709562D

 42 44  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (418)
419

>  <Formula> (418)
C33H32Cl2F3NO3

>  <MolWeight> (418)
618.5132896

>  <Item Name> (418)
GW3965 HCl

>  <Catalog Number> (418)
S2630

>  <Synonyms> (418)
GW-3965

>  <Target> (418)
Liver X Receptor

>  <Form> (418)
hydrochloride

>  <URL> (418)
http://www.selleckchem.com/products/gw3965.html

>  <CAS Number> (418)
405911-17-3

>  <ALogP> (418)
5.473

>  <HBA_Count> (418)
2

>  <HBD_Count> (418)
0

>  <Num_RotatableBonds> (418)
14

>  <Name> (418)
GW3965 hydrochloride.cdx

$$$$
LY2157299.cdx
csChFnd80/09011709562D

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HSP

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mTOR

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>  <MolWeight> (447)
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Chk

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Free Base

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http://www.selleckchem.com/products/LY2603618-IC-83.html

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911222-45-2

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1.58

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3

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5

>  <Name> (447)
LY2603618.cdx

$$$$
Clinofbrate.cdx
csChFnd80/09011709562D

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>  <Mol_ID> (448)
449

>  <Formula> (448)
C28H36O6

>  <MolWeight> (448)
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Clinofibrate

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Lipoclin

>  <Target> (448)
RAAS

>  <Form> (448)
Free Base

>  <URL> (448)
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>  <CAS Number> (448)
30299-08-2

>  <ALogP> (448)
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>  <HBA_Count> (448)
4

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0

>  <Num_RotatableBonds> (448)
10

>  <Name> (448)
Clinofbrate.cdx

$$$$
GSK1120212.cdx
csChFnd80/09011709562D

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>  <Mol_ID> (449)
450

>  <Formula> (449)
C26H23FIN5O4

>  <MolWeight> (449)
615.3947932

>  <Item Name> (449)
GSK1120212 (Trametinib)

>  <Catalog Number> (449)
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>  <Synonyms> (449)
GSK212

>  <Target> (449)
MEK

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Free Base

>  <URL> (449)
http://www.selleckchem.com/products/gsk1120212-(jtp-74057).html

>  <CAS Number> (449)
871700-17-3

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4

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>  <Name> (449)
GSK1120212.cdx

$$$$
ICG001.cdx
csChFnd80/09011709562D

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>  <Mol_ID> (454)
455

>  <Formula> (454)
C13H14Cl2O3

>  <MolWeight> (454)
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>  <Item Name> (454)
Ciprofibrate

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S2665

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N/A

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PPAR

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Free Base

>  <URL> (454)
http://www.selleckchem.com/products/ciprofibrate.html

>  <CAS Number> (454)
52214-84-3

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2.954

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>  <Name> (454)
Ciprofibrate.cdx

$$$$
PHA-665752.cdx
csChFnd80/09011709562D

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456

>  <Formula> (455)
C32H34Cl2N4O4S

>  <MolWeight> (455)
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>  <Item Name> (455)
PHA-665752

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S1070

>  <Synonyms> (455)
N/A

>  <Target> (455)
c-Met

>  <Form> (455)
Free Base

>  <URL> (455)
http://www.selleckchem.com/products/PHA-665752.html

>  <CAS Number> (455)
477575-56-7

>  <ALogP> (455)
5.689

>  <HBA_Count> (455)
4

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2

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7

>  <Name> (455)
PHA-665752.cdx

$$$$
Geldanamycin.cdx
csChFnd80/09011709562D

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>  <Mol_ID> (456)
457

>  <Formula> (456)
C29H40N2O9

>  <MolWeight> (456)
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>  <Item Name> (456)
Geldanamycin

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S2713

>  <Synonyms> (456)
N/A

>  <Target> (456)
HSP

>  <Form> (456)
Free Base

>  <URL> (456)
http://www.selleckchem.com/products/geldanamycin.html

>  <CAS Number> (456)
30562-34-6

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>  <Name> (456)
Geldanamycin.cdx

$$$$
A769662.cdx
csChFnd80/09011709562D

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>  <Mol_ID> (457)
458

>  <Formula> (457)
C20H12N2O3S

>  <MolWeight> (457)
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>  <Item Name> (457)
A-769662

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>  <Synonyms> (457)
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>  <Target> (457)
AMPK

>  <Form> (457)
Free Base

>  <URL> (457)
http://www.selleckchem.com/products/a-769662.html

>  <CAS Number> (457)
844499-71-4

>  <ALogP> (457)
3.135

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1

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>  <Name> (457)
A769662.cdx

$$$$
KX2-391.cdx
csChFnd80/09011709562D

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PI3K, mTOR

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mTOR, PI3K

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GDC 0980.cdx

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csChFnd80/09011709562D

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468

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SYN117

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Hydroxylase

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170151-24-3

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Nepicastat hydrochloride.cdx

$$$$
CARVEDILOL (carvedilol).cdx
csChFnd80/09011709562D

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Coreg, Dilatrend

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Adrenergic Receptor

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Free Base

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C9H14ClNO2

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Phenylephrine hydrochloride

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Adrenergic Receptor

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61-76-7

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Phenylephrine hydrochloride.cdx

$$$$
Medroxyprogesterone acetate.cdx
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C24H34O4

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Medroxyprogesterone 17-acetate, MPA

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Estrogen/progestogen Receptor

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Free Base

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71-58-9

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Medroxyprogesterone acetate.cdx

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C25H19NO3S

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N/A

>  <Target> (471)
DNA-PK, PI3K

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Free Base

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503468-95-9

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NU-7441(KU-57788).cdx

$$$$
Flavopiridol hydrochloride.cdx
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C21H21Cl2NO5

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Flavopiridol (Alvocidib) HCl

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N/A

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CDK

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Hydrochloride

>  <URL> (472)
http://www.selleckchem.com/products/flavopiridol-hydrochloride.html

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131740-09-5

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p38 MAPK

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PH797804.cdx

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EGFR

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PF299804.cdx

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csChFnd80/09011709562D

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GSK-3

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>  <URL> (475)
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>  <CAS Number> (475)
264218-23-7

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SB415286.cdx

$$$$
INK 128.cdx
csChFnd80/09011709562D

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mTOR

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1224844-38-5

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INK 128.cdx

$$$$
Linagliptin.cdx
csChFnd80/09011709562D

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csChFnd80/09011709562D

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M  END
>  <Mol_ID> (482)
483

>  <Formula> (482)
C10H17N3S

>  <MolWeight> (482)
211.32708

>  <Item Name> (482)
Pramipexole (Mirapex)

>  <Catalog Number> (482)
S2460

>  <Synonyms> (482)
Mirapexin, Sifrol

>  <Target> (482)
Dopamine Receptor

>  <Form> (482)
Free Base

>  <URL> (482)
http://www.selleckchem.com/products/Pramipexole-Mirapex.html

>  <CAS Number> (482)
104632-26-0

>  <ALogP> (482)
1.383

>  <HBA_Count> (482)
1

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3

>  <Name> (482)
Pramipexole.cdx

$$$$
Tubastatin A hydrochloride.cdx
csChFnd80/09011709562D

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>  <Mol_ID> (483)
484

>  <Formula> (483)
C20H22ClN3O2

>  <MolWeight> (483)
371.86058

>  <Item Name> (483)
Tubastatin A hydrochloride

>  <Catalog Number> (483)
S2627

>  <Synonyms> (483)
N/A

>  <Target> (483)
HDAC

>  <Form> (483)
Hydrochloride

>  <URL> (483)
http://www.selleckchem.com/products/tubastatin-a-hcl.html

>  <CAS Number> (483)
1310693-92-5

>  <ALogP> (483)
3.463

>  <HBA_Count> (483)
1

>  <HBD_Count> (483)
1

>  <Num_RotatableBonds> (483)
3

>  <Name> (483)
Tubastatin A hydrochloride.cdx

$$$$
AG-1478.cdx
csChFnd80/09011709562D

 22 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (484)
485

>  <Formula> (484)
C16H14ClN3O2

>  <MolWeight> (484)
315.75426

>  <Item Name> (484)
AG-1478 (Tyrphostin AG-1478)

>  <Catalog Number> (484)
S2728

>  <Synonyms> (484)
Tyrphostin AG-1478

>  <Target> (484)
EGFR

>  <Form> (484)
Free Base

>  <URL> (484)
http://www.selleckchem.com/products/ag-1478-tyrphostin-ag-1478.html

>  <CAS Number> (484)
153436-53-4

>  <ALogP> (484)
4.109

>  <HBA_Count> (484)
4

>  <HBD_Count> (484)
1

>  <Num_RotatableBonds> (484)
4

>  <Name> (484)
AG-1478.cdx

$$$$
PF-04691502.cdx
csChFnd80/09011709562D

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M  END
>  <Mol_ID> (485)
486

>  <Formula> (485)
C22H27N5O4

>  <MolWeight> (485)
425.48088

>  <Item Name> (485)
PF-04691502

>  <Catalog Number> (485)
S2743

>  <Synonyms> (485)
N/A

>  <Target> (485)
mTOR, PI3K, Akt

>  <Form> (485)
Free Base

>  <URL> (485)
http://www.selleckchem.com/products/pf-04691502.html

>  <CAS Number> (485)
1013101-36-4

>  <ALogP> (485)
1.616

>  <HBA_Count> (485)
6

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2

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6

>  <Name> (485)
PF-04691502.cdx

$$$$
Benidipine hydrochloride.cdx
csChFnd80/09011709562D

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M  END
>  <Mol_ID> (486)
487

>  <Formula> (486)
C28H32ClN3O6

>  <MolWeight> (486)
542.02318

>  <Item Name> (486)
Benidipine hydrochloride

>  <Catalog Number> (486)
S2017

>  <Synonyms> (486)
N/A

>  <Target> (486)
calcium channel

>  <Form> (486)
Hydrochloride

>  <URL> (486)
http://www.selleckchem.com/products/benidipine-hydrochloride.html

>  <CAS Number> (486)
91599-74-5

>  <ALogP> (486)
4.36

>  <HBA_Count> (486)
4

>  <HBD_Count> (486)
1

>  <Num_RotatableBonds> (486)
9

>  <Name> (486)
Benidipine hydrochloride.cdx

$$$$
Formoterol fumarate.cdx
csChFnd80/09011709562D

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M  END
>  <Mol_ID> (487)
488

>  <Formula> (487)
C42H52N4O12

>  <MolWeight> (487)
804.88188

>  <Item Name> (487)
Formoterol hemifumarate

>  <Catalog Number> (487)
S2020

>  <Synonyms> (487)
N/A

>  <Target> (487)
Adrenergic Receptor

>  <Form> (487)
Hemifumarate

>  <URL> (487)
http://www.selleckchem.com/products/formoterol-hemifumarate.html

>  <CAS Number> (487)
43229-80-7

>  <ALogP> (487)
-1.526

>  <HBA_Count> (487)
6

>  <HBD_Count> (487)
8

>  <Num_RotatableBonds> (487)
18

>  <Name> (487)
Formoterol fumarate.cdx

$$$$
Ketotifen fumarate.cdx
csChFnd80/09011709562D

 30 32  0  0  0  0  0  0  0  0999 V2000
    1.2570    3.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2570    1.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  1  1  0  0  0  0
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M  END
>  <Mol_ID> (488)
489

>  <Formula> (488)
C23H23NO5S

>  <MolWeight> (488)
425.49742

>  <Item Name> (488)
Ketotifen fumarate (Zaditor)

>  <Catalog Number> (488)
S2024

>  <Synonyms> (488)
N/A

>  <Target> (488)
Histamine Receptor

>  <Form> (488)
Fumarate

>  <URL> (488)
http://www.selleckchem.com/products/ketotifen-fumarate-zaditor.html

>  <CAS Number> (488)
34580-14-8

>  <ALogP> (488)
0.772

>  <HBA_Count> (488)
3

>  <HBD_Count> (488)
0

>  <Num_RotatableBonds> (488)
2

>  <Name> (488)
Ketotifen fumarate.cdx

$$$$
Lacidipine.cdx
csChFnd80/09011709562D

 33 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (489)
490

>  <Formula> (489)
C26H33NO6

>  <MolWeight> (489)
455.54332

>  <Item Name> (489)
Lacidipine (Lacipil, Motens)

>  <Catalog Number> (489)
S1994

>  <Synonyms> (489)
Lacipil, Motens

>  <Target> (489)
Calcium Channel

>  <Form> (489)
Free Base

>  <URL> (489)
http://www.selleckchem.com/products/lacidipine-lacipil-motens.html

>  <CAS Number> (489)
103890-78-4

>  <ALogP> (489)
3.824

>  <HBA_Count> (489)
6

>  <HBD_Count> (489)
1

>  <Num_RotatableBonds> (489)
11

>  <Name> (489)
Lacidipine.cdx

$$$$
Tetracaine hydrochloride.cdx
csChFnd80/09011709562D

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 16 18  1  0  0  0  0
 12 19  2  0  0  0  0
M  END
>  <Mol_ID> (490)
491

>  <Formula> (490)
C15H25ClN2O2

>  <MolWeight> (490)
300.8242

>  <Item Name> (490)
Tetracaine hydrochloride (Pontocaine)

>  <Catalog Number> (490)
S2573

>  <Synonyms> (490)
N/A

>  <Target> (490)
Calcium Channel

>  <Form> (490)
Hydrochloride

>  <URL> (490)
http://www.selleckchem.com/products/tetracaine-hydrochloride-pontocaine.html

>  <CAS Number> (490)
136-47-0

>  <ALogP> (490)
3.343

>  <HBA_Count> (490)
2

>  <HBD_Count> (490)
1

>  <Num_RotatableBonds> (490)
9

>  <Name> (490)
Tetracaine hydrochloride.cdx

$$$$
ENALAPRILAT (enalaprilat).cdx
csChFnd80/09011709562D

 27 26  0  0  0  0  0  0  0  0999 V2000
    7.0393    2.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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M  END
>  <Mol_ID> (491)
492

>  <Formula> (491)
C18H28N2O7

>  <MolWeight> (491)
384.42412

>  <Item Name> (491)
Enalaprilat dihydrate

>  <Catalog Number> (491)
S1657

>  <Synonyms> (491)
N/A

>  <Target> (491)
RAAS

>  <Form> (491)
Dihydrate

>  <URL> (491)
http://www.selleckchem.com/products/Enalaprilat.html

>  <CAS Number> (491)
84680-54-6

>  <ALogP> (491)
-1.53

>  <HBA_Count> (491)
3

>  <HBD_Count> (491)
1

>  <Num_RotatableBonds> (491)
8

>  <Name> (491)
ENALAPRILAT (enalaprilat).cdx

$$$$
Acemetacin.cdx
csChFnd80/09011709562D

 29 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (492)
493

>  <Formula> (492)
C21H18ClNO6

>  <MolWeight> (492)
415.82372

>  <Item Name> (492)
Acemetacin (Emflex)

>  <Catalog Number> (492)
S2602

>  <Synonyms> (492)
N/A

>  <Target> (492)
COX

>  <Form> (492)
Free Base

>  <URL> (492)
http://www.selleckchem.com/products/acemetacin-emflex.html

>  <CAS Number> (492)
53164-05-9

>  <ALogP> (492)
3.942

>  <HBA_Count> (492)
5

>  <HBD_Count> (492)
0

>  <Num_RotatableBonds> (492)
7

>  <Name> (492)
Acemetacin.cdx

$$$$
Phenacetin.cdx
csChFnd80/09011709562D

 13 13  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (493)
494

>  <Formula> (493)
C10H13NO2

>  <MolWeight> (493)
179.21572

>  <Item Name> (493)
Phenacetin

>  <Catalog Number> (493)
S2577

>  <Synonyms> (493)
N/A

>  <Target> (493)
COX

>  <Form> (493)
Free Base

>  <URL> (493)
http://www.selleckchem.com/products/phenacetin.html

>  <CAS Number> (493)
62-44-2

>  <ALogP> (493)
1.282

>  <HBA_Count> (493)
2

>  <HBD_Count> (493)
1

>  <Num_RotatableBonds> (493)
3

>  <Name> (493)
Phenacetin.cdx

$$$$
Esomeprazole sodium.cdx
csChFnd80/09011709562D

 25 27  0  0  0  0  0  0  0  0999 V2000
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 23 24  1  0  0  0  0
 19 25  1  0  0  0  0
M  END
>  <Mol_ID> (494)
495

>  <Formula> (494)
C17H18N3NaO3S

>  <MolWeight> (494)
367.39789

>  <Item Name> (494)
Esomeprazole Sodium

>  <Catalog Number> (494)
S2233

>  <Synonyms> (494)
N/A

>  <Target> (494)
ATPase

>  <Form> (494)
Sodium salt

>  <URL> (494)
http://www.selleckchem.com/products/Esomeprazole-sodium-Nexium-I.V..html

>  <CAS Number> (494)
161796-78-7

>  <ALogP> (494)
3.008

>  <HBA_Count> (494)
5

>  <HBD_Count> (494)
0

>  <Num_RotatableBonds> (494)
5

>  <Name> (494)
Esomeprazole sodium.cdx

$$$$
Tolfenamic acid.cdx
csChFnd80/09011709562D

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    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4786    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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 12 18  1  0  0  0  0
M  END
>  <Mol_ID> (495)
496

>  <Formula> (495)
C14H12ClNO2

>  <MolWeight> (495)
261.70358

>  <Item Name> (495)
Tolfenamic acid

>  <Catalog Number> (495)
S1959

>  <Synonyms> (495)
N/A

>  <Target> (495)
COX

>  <Form> (495)
Free Base

>  <URL> (495)
http://www.selleckchem.com/products/tolfenamic-acid.html

>  <CAS Number> (495)
13710-19-5

>  <ALogP> (495)
4.16

>  <HBA_Count> (495)
1

>  <HBD_Count> (495)
1

>  <Num_RotatableBonds> (495)
3

>  <Name> (495)
Tolfenamic acid.cdx

$$$$
Zidovudine.cdx
csChFnd80/09011709562D

 19 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    9.3361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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 10  3  1  1  0  0  0
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 18 19  2  0  0  0  0
M  END
>  <Mol_ID> (496)
497

>  <Formula> (496)
C10H13N5O4

>  <MolWeight> (496)
267.24132

>  <Item Name> (496)
Zidovudine (Retrovir)

>  <Catalog Number> (496)
S2579

>  <Synonyms> (496)
azidothymidine

>  <Target> (496)
Reverse Transcriptase

>  <Form> (496)
Free Base

>  <URL> (496)
http://www.selleckchem.com/products/zidovudine-retrovir.html

>  <CAS Number> (496)
30516-87-1

>  <ALogP> (496)
0.064

>  <HBA_Count> (496)
4

>  <HBD_Count> (496)
2

>  <Num_RotatableBonds> (496)
3

>  <Name> (496)
Zidovudine.cdx

$$$$
Gliclazide.cdx
csChFnd80/09011709562D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0496    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (497)
498

>  <Formula> (497)
C15H21N3O3S

>  <MolWeight> (497)
323.41054

>  <Item Name> (497)
Gliclazide (Diamicron)

>  <Catalog Number> (497)
S2601

>  <Synonyms> (497)
N/A

>  <Target> (497)
Potassium Channel

>  <Form> (497)
Free Base

>  <URL> (497)
http://www.selleckchem.com/products/gliclazide-diamicron.html

>  <CAS Number> (497)
21187-98-4

>  <ALogP> (497)
1.905

>  <HBA_Count> (497)
3

>  <HBD_Count> (497)
2

>  <Num_RotatableBonds> (497)
3

>  <Name> (497)
Gliclazide.cdx

$$$$
Quinapril hydrochloride.cdx
csChFnd80/09011709562D

 33 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (498)
499

>  <Formula> (498)
C25H31ClN2O5

>  <MolWeight> (498)
474.97704

>  <Item Name> (498)
Quinapril hydrochloride (Accupril)

>  <Catalog Number> (498)
S2581

>  <Synonyms> (498)
N/A

>  <Target> (498)
RAAS

>  <Form> (498)
Hydrochloride

>  <URL> (498)
http://www.selleckchem.com/products/quinapril-hydrochloride-accupril.html

>  <CAS Number> (498)
82586-55-8

>  <ALogP> (498)
1.038

>  <HBA_Count> (498)
4

>  <HBD_Count> (498)
1

>  <Num_RotatableBonds> (498)
10

>  <Name> (498)
Quinapril hydrochloride.cdx

$$$$
Scopine.cdx
csChFnd80/09011709562D

 15 17  0  0  0  0  0  0  0  0999 V2000
    2.1048    2.6731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (499)
500

>  <Formula> (499)
C8H13NO2

>  <MolWeight> (499)
155.19432

>  <Item Name> (499)
Scopine

>  <Catalog Number> (499)
S2545

>  <Synonyms> (499)
N/A

>  <Target> (499)
Adrenergic Receptor

>  <Form> (499)
Free Base

>  <URL> (499)
http://www.selleckchem.com/products/scopine.html

>  <CAS Number> (499)
498-45-3

>  <ALogP> (499)
-0.627

>  <HBA_Count> (499)
1

>  <HBD_Count> (499)
1

>  <Num_RotatableBonds> (499)
0

>  <Name> (499)
Scopine.cdx

$$$$
Captopril.cdx
csChFnd80/09011709562D

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  2  9  1  0  0  0  0
M  END
>  <Mol_ID> (500)
501

>  <Formula> (500)
C9H15NO3S

>  <MolWeight> (500)
217.2853

>  <Item Name> (500)
Captopril (Capoten)

>  <Catalog Number> (500)
S2051

>  <Synonyms> (500)
N/A

>  <Target> (500)
RAAS

>  <Form> (500)
Free Base

>  <URL> (500)
http://www.selleckchem.com/products/captopril-capoten.html

>  <CAS Number> (500)
62571-86-2

>  <ALogP> (500)
0.667

>  <HBA_Count> (500)
2

>  <HBD_Count> (500)
0

>  <Num_RotatableBonds> (500)
3

>  <Name> (500)
Captopril.cdx

$$$$
Gimeracil.cdx
csChFnd80/09011709562D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (501)
502

>  <Formula> (501)
C5H4ClNO2

>  <MolWeight> (501)
145.54376

>  <Item Name> (501)
Gimeracil

>  <Catalog Number> (501)
S2055

>  <Synonyms> (501)
N/A

>  <Target> (501)
Dehydrogenase

>  <Form> (501)
Free Base

>  <URL> (501)
http://www.selleckchem.com/products/gimeracil.html

>  <CAS Number> (501)
103766-25-2

>  <ALogP> (501)
-0.493

>  <HBA_Count> (501)
1

>  <HBD_Count> (501)
2

>  <Num_RotatableBonds> (501)
0

>  <Name> (501)
Gimeracil.cdx

$$$$
Lornoxicam.cdx
csChFnd80/09011709562D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6331    3.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (502)
503

>  <Formula> (502)
C13H10ClN3O4S2

>  <MolWeight> (502)
371.8192

>  <Item Name> (502)
Lornoxicam (Xefo)

>  <Catalog Number> (502)
S2047

>  <Synonyms> (502)
N/A

>  <Target> (502)
COX

>  <Form> (502)
Free Base

>  <URL> (502)
http://www.selleckchem.com/products/lornoxicam-xefo.html

>  <CAS Number> (502)
70374-39-9

>  <ALogP> (502)
0.913

>  <HBA_Count> (502)
4

>  <HBD_Count> (502)
2

>  <Num_RotatableBonds> (502)
2

>  <Name> (502)
Lornoxicam.cdx

$$$$
Memantine HCl.cdx
csChFnd80/09011709562D

 14 15  0  0  0  0  0  0  0  0999 V2000
    8.3216    0.9987    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (503)
504

>  <Formula> (503)
C12H22ClN

>  <MolWeight> (503)
215.76278

>  <Item Name> (503)
Memantine hydrochloride (Namenda)

>  <Catalog Number> (503)
S2043

>  <Synonyms> (503)
N/A

>  <Target> (503)
AMPA Receptor-kainate Receptor-NMDA Receptor

>  <Form> (503)
Hydrochloride

>  <URL> (503)
http://www.selleckchem.com/products/memantine-hydrochloride-namenda.html

>  <CAS Number> (503)
41100-52-1

>  <ALogP> (503)
2.289

>  <HBA_Count> (503)
0

>  <HBD_Count> (503)
1

>  <Num_RotatableBonds> (503)
0

>  <Name> (503)
Memantine HCl.cdx

$$$$
Metoprolol tartrate.cdx
csChFnd80/09011709562D

 48 47  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (504)
505

>  <Formula> (504)
C34H56N2O12

>  <MolWeight> (504)
684.81464

>  <Item Name> (504)
Metoprolol tartrate

>  <Catalog Number> (504)
S1856

>  <Synonyms> (504)
N/A

>  <Target> (504)
Adrenergic Receptor

>  <Form> (504)
Tartrate

>  <URL> (504)
http://www.selleckchem.com/products/metoprolol-tartrate.html

>  <CAS Number> (504)
392-17-7

>  <ALogP> (504)
-3.559

>  <HBA_Count> (504)
6

>  <HBD_Count> (504)
6

>  <Num_RotatableBonds> (504)
21

>  <Name> (504)
Metoprolol tartrate.cdx

$$$$
Nimesulide.cdx
csChFnd80/09011709562D

 21 22  0  0  0  0  0  0  0  0999 V2000
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    8.4744    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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 21  9  1  0  0  0  0
 14 15  2  0  0  0  0
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M  END
>  <Mol_ID> (505)
506

>  <Formula> (505)
C13H12N2O5S

>  <MolWeight> (505)
308.30978

>  <Item Name> (505)
Nimesulide

>  <Catalog Number> (505)
S2040

>  <Synonyms> (505)
N/A

>  <Target> (505)
COX

>  <Form> (505)
Free Base

>  <URL> (505)
http://www.selleckchem.com/products/nimesulide.html

>  <CAS Number> (505)
51803-78-2

>  <ALogP> (505)
2.195

>  <HBA_Count> (505)
3

>  <HBD_Count> (505)
1

>  <Num_RotatableBonds> (505)
5

>  <Name> (505)
Nimesulide.cdx

$$$$
Orphenadrine citrate.cdx
csChFnd80/09011709562D

 33 33  0  0  0  0  0  0  0  0999 V2000
    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.8098    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6500    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14  1  1  0  0  0  0
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 19  4  1  0  0  0  0
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 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
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M  END
>  <Mol_ID> (506)
507

>  <Formula> (506)
C24H31NO8

>  <MolWeight> (506)
461.50484

>  <Item Name> (506)
Orphenadrine citrate (Norflex)

>  <Catalog Number> (506)
S2054

>  <Synonyms> (506)
N/A

>  <Target> (506)
AChR

>  <Form> (506)
Citrate

>  <URL> (506)
http://www.selleckchem.com/products/orphenadrine-citrate-norflex.html

>  <CAS Number> (506)
4682-36-4

>  <ALogP> (506)
-0.483

>  <HBA_Count> (506)
4

>  <HBD_Count> (506)
0

>  <Num_RotatableBonds> (506)
11

>  <Name> (506)
Orphenadrine citrate.cdx

$$$$
Pioglitazone hydrochloride.cdx
csChFnd80/09011709562D

 26 27  0  0  0  0  0  0  0  0999 V2000
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 22 23  1  0  0  0  0
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 22 24  2  0  0  0  0
 20 25  2  0  0  0  0
M  END
>  <Mol_ID> (507)
508

>  <Formula> (507)
C19H21ClN2O3S

>  <MolWeight> (507)
392.89964

>  <Item Name> (507)
Pioglitazone hydrochloride (Actos)

>  <Catalog Number> (507)
S2046

>  <Synonyms> (507)
N/A

>  <Target> (507)
P450 (e.g. CYP17)

>  <Form> (507)
Hydrochloride

>  <URL> (507)
http://www.selleckchem.com/products/pioglitazone-hydrochloride-actos.html

>  <CAS Number> (507)
112529-15-4

>  <ALogP> (507)
4.289

>  <HBA_Count> (507)
4

>  <HBD_Count> (507)
1

>  <Num_RotatableBonds> (507)
7

>  <Name> (507)
Pioglitazone hydrochloride.cdx

$$$$

csChFnd80/09011709562D

 75 80  0  0  0  0  0  0  0  0999 V2000
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GPR

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Hydrate

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csChFnd80/09011709562D

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c-Met

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Free Base

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913376-83-7

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AMG 458.cdx

$$$$
PHA-848125.cdx
csChFnd80/09011709562D

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CDK

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PHA-848125.cdx

$$$$
Acetylcholine chloride.cdx
csChFnd80/09011709562D

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60-31-1

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Acetylcholine chloride.cdx

$$$$
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csChFnd80/09011709562D

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M  END
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517

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C25H23N5O2

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S2750

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N/A

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TGF-beta/Smad

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Free Base

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http://www.selleckchem.com/products/gw788388.html

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452342-67-5

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2.862

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GW788388(1).cdx

$$$$
NVP-BGT226.cdx
csChFnd80/09011709562D

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518

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N/A

>  <Target> (517)
PI3K, mTOR

>  <Form> (517)
Maleate

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http://www.selleckchem.com/products/nvp-bgt226.html

>  <CAS Number> (517)
1245537-68-1

>  <ALogP> (517)
1.618

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6

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1

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7

>  <Name> (517)
NVP-BGT226.cdx

$$$$
YM201636.cdx
csChFnd80/09011709562D

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>  <Mol_ID> (518)
519

>  <Formula> (518)
C25H21N7O3

>  <MolWeight> (518)
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>  <Item Name> (518)
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PI3K

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371942-69-7

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2.467

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2

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4

>  <Name> (518)
YM201636.cdx

$$$$
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C14H13BrN2O

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AG-1024

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S1234

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N/A

>  <Target> (519)
IGF-1R

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Free Base

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65678-07-1

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AG1024.cdx

$$$$
Amiodarone hydrochloride.cdx
csChFnd80/09011709562D

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521

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C25H30ClI2NO3

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Amiodarone HCl

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S1979

>  <Synonyms> (520)
N/A

>  <Target> (520)
Potassium Channel

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Hydrochloride

>  <URL> (520)
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19774-82-4

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Amiodarone hydrochloride.cdx

$$$$
KW-2478.cdx
csChFnd80/09011709562D

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522

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HSP

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KW-2478.cdx

$$$$
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csChFnd80/09011709562D

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523

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C6H7N5

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S2767

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PI3K

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Free Base

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3-Methyladenine.cdx

$$$$
ARQ-197.cdx
csChFnd80/09011709562D

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ARQ 197 (Tivantinib)

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c-Met

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525

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PDK-1, IKK

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http://www.selleckchem.com/products/bx-795.html

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702675-74-9

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BX-795.cdx

$$$$
BX-912.cdx
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PDK-1

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$$$$
CEP-18770.cdx
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N/A

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Proteasome

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Free Base

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c-Met

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M  END
>  <Mol_ID> (532)
533

>  <Formula> (532)
C23H24N8O4S

>  <MolWeight> (532)
508.55286

>  <Item Name> (532)
CUDC-907

>  <Catalog Number> (532)
S2759

>  <Synonyms> (532)
N/A

>  <Target> (532)
HDAC, PI3K

>  <Form> (532)
Free Base

>  <URL> (532)
http://www.selleckchem.com/products/cudc-907.html

>  <CAS Number> (532)
1339928-25-4

>  <ALogP> (532)
2.303

>  <HBA_Count> (532)
8

>  <HBD_Count> (532)
1

>  <Num_RotatableBonds> (532)
7

>  <Name> (532)
CUDC-907.cdx

$$$$

csChFnd80/09011709562D

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M  END
>  <Mol_ID> (533)
534

>  <Formula> (533)
C27H33FN6O7

>  <MolWeight> (533)
572.5853232

>  <Item Name> (533)
Dovitinib Dilactic acid (TKI258 Dilactic aci

>  <Catalog Number> (533)
S2769

>  <Synonyms> (533)
CHIR-258 Dilactic acid

>  <Target> (533)
Flt, FGFR, PDGFR, VEGFR, c-Kit

>  <Form> (533)
Dilactic Acid

>  <URL> (533)
http://www.selleckchem.com/products/dovitinib.html

>  <CAS Number> (533)
852433-84-2

>  <ALogP> (533)
-2.038

>  <HBA_Count> (533)
4

>  <HBD_Count> (533)
5

>  <Num_RotatableBonds> (533)
4

$$$$
AST-1306.cdx
csChFnd80/09011709562D

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M  END
>  <Mol_ID> (534)
535

>  <Formula> (534)
C31H26ClFN4O5S

>  <MolWeight> (534)
621.0783432

>  <Item Name> (534)
AST-1306

>  <Catalog Number> (534)
S2185

>  <Synonyms> (534)
N/A

>  <Target> (534)
EGFR

>  <Form> (534)
Mesylate

>  <URL> (534)
http://www.selleckchem.com/products/ast-1306.html

>  <CAS Number> (534)
1050500-29-2

>  <ALogP> (534)
7.381

>  <HBA_Count> (534)
4

>  <HBD_Count> (534)
2

>  <Num_RotatableBonds> (534)
8

>  <Name> (534)
AST-1306.cdx

$$$$
BMS265246.cdx
csChFnd80/09011709562D

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Microtubule Associated

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Cannabinoid Receptor

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M  END
>  <Mol_ID> (548)
549

>  <Formula> (548)
C16H20N6O

>  <MolWeight> (548)
312.3696

>  <Item Name> (548)
Tofacitinib (CP-690550, Tasocitinib)

>  <Catalog Number> (548)
S2789

>  <Synonyms> (548)
Tasocitinib

>  <Target> (548)
JAK

>  <Form> (548)
Free Base

>  <URL> (548)
http://www.selleckchem.com/products/tofacitinib-cp-690550.html

>  <CAS Number> (548)
477600-75-2

>  <ALogP> (548)
1.512

>  <HBA_Count> (548)
3

>  <HBD_Count> (548)
1

>  <Num_RotatableBonds> (548)
3

>  <Name> (548)
CP-690550.cdx

$$$$
Torcetrapib.cdx
csChFnd80/09011709562D

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M  END
>  <Mol_ID> (549)
550

>  <Formula> (549)
C26H25F9N2O4

>  <MolWeight> (549)
600.4733288

>  <Item Name> (549)
Torcetrapib (CP-529414)

>  <Catalog Number> (549)
S2792

>  <Synonyms> (549)
N/A

>  <Target> (549)
CETP

>  <Form> (549)
Free Base

>  <URL> (549)
http://www.selleckchem.com/products/torcetrapib-cp-529414.html

>  <CAS Number> (549)
262352-17-0

>  <ALogP> (549)
7.345

>  <HBA_Count> (549)
4

>  <HBD_Count> (549)
0

>  <Num_RotatableBonds> (549)
10

>  <Name> (549)
Torcetrapib.cdx

$$$$
WP1066.cdx
csChFnd80/09011709562D

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M  END
>  <Mol_ID> (550)
551

>  <Formula> (550)
C17H14BrN3O

>  <MolWeight> (550)
356.21656

>  <Item Name> (550)
WP1066

>  <Catalog Number> (550)
S2796

>  <Synonyms> (550)
N/A

>  <Target> (550)
JAK

>  <Form> (550)
Free Base

>  <URL> (550)
http://www.selleckchem.com/products/wp1066.html

>  <CAS Number> (550)
857064-38-1

>  <ALogP> (550)
3.566

>  <HBA_Count> (550)
2

>  <HBD_Count> (550)
1

>  <Num_RotatableBonds> (550)
4

>  <Name> (550)
WP1066.cdx

$$$$
Ciclopirox ethanolamine.cdx
csChFnd80/09011709562D

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>  <Mol_ID> (551)
552

>  <Formula> (551)
C14H24N2O3

>  <MolWeight> (551)
268.35196

>  <Item Name> (551)
Ciclopirox ethanolamine

>  <Catalog Number> (551)
S3019

>  <Synonyms> (551)
N/A

>  <Target> (551)
ATPase

>  <Form> (551)
Ethanolamine

>  <URL> (551)
http://www.selleckchem.com/products/ciclopirox-ethanolamine.html

>  <CAS Number> (551)
41621-49-2

>  <ALogP> (551)
1.302

>  <HBA_Count> (551)
1

>  <HBD_Count> (551)
2

>  <Num_RotatableBonds> (551)
2

>  <Name> (551)
Ciclopirox ethanolamine.cdx

$$$$
Bufexamac.cdx
csChFnd80/09011709562D

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>  <Mol_ID> (552)
553

>  <Formula> (552)
C12H17NO3

>  <MolWeight> (552)
223.26828

>  <Item Name> (552)
Bufexamac

>  <Catalog Number> (552)
S3023

>  <Synonyms> (552)
N/A

>  <Target> (552)
HDAC

>  <Form> (552)
Free Base

>  <URL> (552)
http://www.selleckchem.com/products/bufexamac.html

>  <CAS Number> (552)
2438-72-4

>  <ALogP> (552)
2.191

>  <HBA_Count> (552)
2

>  <HBD_Count> (552)
1

>  <Num_RotatableBonds> (552)
6

>  <Name> (552)
Bufexamac.cdx

$$$$
Lamotrigine.cdx
csChFnd80/09011709562D

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554

>  <Formula> (553)
C9H7Cl2N5

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>  <Item Name> (553)
Lamotrigine

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>  <Synonyms> (553)
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>  <Target> (553)
Sodium Channel

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Free Base

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$$$$
Piceatannol.cdx
csChFnd80/09011709562D

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555

>  <Formula> (554)
C14H12O4

>  <MolWeight> (554)
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Piceatannol

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S3026

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N/A

>  <Target> (554)
Others

>  <Form> (554)
Free Base

>  <URL> (554)
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>  <CAS Number> (554)
10083-24-6

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2.848

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0

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Piceatannol.cdx

$$$$
Sotrastaurin£¨AEB071£©.cdx
csChFnd80/09011709562D

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556

>  <Formula> (555)
C25H22N6O2

>  <MolWeight> (555)
438.48118

>  <Item Name> (555)
Sotrastaurin (AEB071)

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S2791

>  <Synonyms> (555)
N/A

>  <Target> (555)
PKC

>  <Form> (555)
Free Base

>  <URL> (555)
http://www.selleckchem.com/products/sotrastaurin-aeb071.html

>  <CAS Number> (555)
425637-18-9

>  <ALogP> (555)
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Sotrastaurin£¨AEB071£©.cdx

$$$$
VU 0357121.cdx
csChFnd80/09011709562D

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557

>  <Formula> (556)
C17H17F2NO2

>  <MolWeight> (556)
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>  <Item Name> (556)
VU 0357121
VU 0357121
VU 0357121

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N/A

>  <Target> (556)
GluR

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Free Base

>  <URL> (556)
http://www.selleckchem.com/products/vu-0357121.html

>  <CAS Number> (556)
433967-28-3

>  <ALogP> (556)
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>  <Name> (556)
VU 0357121.cdx

$$$$
Lonafarnib.cdx
csChFnd80/09011709562D

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>  <Mol_ID> (557)
558

>  <Formula> (557)
C27H31Br2ClN4O2

>  <MolWeight> (557)
638.82164

>  <Item Name> (557)
Lonafarnib (SCH66336)

>  <Catalog Number> (557)
S2797

>  <Synonyms> (557)
N/A

>  <Target> (557)
Transferase

>  <Form> (557)
Free Base

>  <URL> (557)
http://www.selleckchem.com/products/lonafarnib-sch66336.html

>  <CAS Number> (557)
193275-84-2

>  <ALogP> (557)
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Lonafarnib.cdx

$$$$
Synephrine hydrochloride.cdx
csChFnd80/09011709562D

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M  END
>  <Mol_ID> (558)
559

>  <Formula> (558)
C9H14ClNO2

>  <MolWeight> (558)
203.66596

>  <Item Name> (558)
Synephrine HCl

>  <Catalog Number> (558)
S2438

>  <Synonyms> (558)
N/A

>  <Target> (558)
Adrenergic Receptor

>  <Form> (558)
Hydrochloride

>  <URL> (558)
http://www.selleckchem.com/products/synephrine-hcl.html

>  <CAS Number> (558)
5985-28-4

>  <ALogP> (558)
0.997

>  <HBA_Count> (558)
0

>  <HBD_Count> (558)
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>  <Num_RotatableBonds> (558)
3

>  <Name> (558)
Synephrine hydrochloride.cdx

$$$$
Sirtinol.cdx
csChFnd80/09011709562D

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>  <Mol_ID> (559)
560

>  <Formula> (559)
C26H22N2O2

>  <MolWeight> (559)
394.46508

>  <Item Name> (559)
Sirtinol

>  <Catalog Number> (559)
S2804

>  <Synonyms> (559)
N/A

>  <Target> (559)
Sirtuin

>  <Form> (559)
Free Base

>  <URL> (559)
http://www.selleckchem.com/products/sirtinol.html

>  <CAS Number> (559)
410536-97-9

>  <ALogP> (559)
5.262

>  <HBA_Count> (559)
2

>  <HBD_Count> (559)
2

>  <Num_RotatableBonds> (559)
5

>  <Name> (559)
Sirtinol.cdx

$$$$
NVP-AEW541.cdx
csChFnd80/09011709562D

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>  <Mol_ID> (560)
561

>  <Formula> (560)
C27H29N5O

>  <MolWeight> (560)
439.55206

>  <Item Name> (560)
NVP-AEW541

>  <Catalog Number> (560)
S1034

>  <Synonyms> (560)
AEW541

>  <Target> (560)
IGF-1R

>  <Form> (560)
Free Base

>  <URL> (560)
http://www.selleckchem.com/products/NVP-AEW541.html

>  <CAS Number> (560)
475489-16-8

>  <ALogP> (560)
4.226

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3

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1

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>  <Name> (560)
NVP-AEW541.cdx

$$$$
Aminoglutethimide .cdx
csChFnd80/09011709562D

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>  <Mol_ID> (561)
562

>  <Formula> (561)
C13H16N2O2

>  <MolWeight> (561)
232.27834

>  <Item Name> (561)
Aminoglutethimide (Cytadren)

>  <Catalog Number> (561)
S1672

>  <Synonyms> (561)
N/A

>  <Target> (561)
Aromatase

>  <Form> (561)
Free Base

>  <URL> (561)
http://www.selleckchem.com/products/Aminoglutethimide(Cytadren).html

>  <CAS Number> (561)
125-84-8

>  <ALogP> (561)
1.285

>  <HBA_Count> (561)
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2

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>  <Name> (561)
Aminoglutethimide .cdx

$$$$
Atazanavir Sulfate.cdx
csChFnd80/09011709562D

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563

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Atazanavir sulfate

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S1457

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BMS-232632-05, Reyataz

>  <Target> (562)
HIV Protease

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Sulfate

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http://www.selleckchem.com/products/Atazanavir.html

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229975-97-7

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4.083

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7

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Atazanavir Sulfate.cdx

$$$$
AZD4547.cdx
csChFnd80/09011709562D

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FGFR

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Free Base

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1035270-39-3

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4

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3

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8

>  <Name> (563)
AZD4547.cdx

$$$$
GDC-0068.cdx
csChFnd80/09011709562D

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565

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Ipatasertib (GDC-0068)

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N/A

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Akt

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http://www.selleckchem.com/products/gdc-0068.html

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1001264-89-6

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3.102

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>  <Name> (564)
GDC-0068.cdx

$$$$
GSK2118436.cdx
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 14  7  1  0  0  0  0
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M  END
>  <Mol_ID> (570)
571

>  <Formula> (570)
C24H26N6O2S

>  <MolWeight> (570)
462.56724

>  <Item Name> (570)
CEP33779

>  <Catalog Number> (570)
S2806

>  <Synonyms> (570)
N/A

>  <Target> (570)
JAK

>  <Form> (570)
Free Base

>  <URL> (570)
http://www.selleckchem.com/products/cep33779.html

>  <CAS Number> (570)
1257704-57-6

>  <ALogP> (570)
3.86

>  <HBA_Count> (570)
4

>  <HBD_Count> (570)
1

>  <Num_RotatableBonds> (570)
5

>  <Name> (570)
CEP33779.cdx

$$$$
CI994.cdx
csChFnd80/09011709562D

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M  END
>  <Mol_ID> (571)
572

>  <Formula> (571)
C15H15N3O2

>  <MolWeight> (571)
269.2985

>  <Item Name> (571)
CI994 (Tacedinaline)

>  <Catalog Number> (571)
S2818

>  <Synonyms> (571)
PD-123654

>  <Target> (571)
HDAC

>  <Form> (571)
Free Base

>  <URL> (571)
http://www.selleckchem.com/products/ci994-tacedinaline.html

>  <CAS Number> (571)
112522-64-2

>  <ALogP> (571)
0.988

>  <HBA_Count> (571)
2

>  <HBD_Count> (571)
3

>  <Num_RotatableBonds> (571)
3

>  <Name> (571)
CI994.cdx

$$$$
Pravastatin sodium.cdx
csChFnd80/09011709562D

 32 32  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (572)
573

>  <Formula> (572)
C23H35NaO7

>  <MolWeight> (572)
446.50957

>  <Item Name> (572)
Pravastatin sodium

>  <Catalog Number> (572)
S3036

>  <Synonyms> (572)
Selektine

>  <Target> (572)
HMG-CoA Reductase

>  <Form> (572)
Free Base

>  <URL> (572)
http://www.selleckchem.com/products/pravastatin-pravachol.html

>  <CAS Number> (572)
81131-70-6

>  <ALogP> (572)
0.682

>  <HBA_Count> (572)
2

>  <HBD_Count> (572)
3

>  <Num_RotatableBonds> (572)
11

>  <Name> (572)
Pravastatin sodium.cdx

$$$$
Daunomycin HCL.cdx
csChFnd80/09011709562D

 40 43  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (573)
574

>  <Formula> (573)
C27H30ClNO10

>  <MolWeight> (573)
563.9808

>  <Item Name> (573)
Daunorubicin HCl (Daunomycin HCl)

>  <Catalog Number> (573)
S3035

>  <Synonyms> (573)
N/A

>  <Target> (573)
Telomerase

>  <Form> (573)
Hydrochloride

>  <URL> (573)
http://www.selleckchem.com/products/daunorubicin-hcl-daunomycin-hcl.html

>  <CAS Number> (573)
23541-50-6

>  <ALogP> (573)
1.01

>  <HBA_Count> (573)
6

>  <HBD_Count> (573)
4

>  <Num_RotatableBonds> (573)
4

>  <Name> (573)
Daunomycin HCL.cdx

$$$$
NVP-TAE226.cdx
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FAK

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JNJ1661010.cdx

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csChFnd80/09011709562D

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Potassium Channel

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ML133 HCL.cdx

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    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (578)
579

>  <Formula> (578)
C15H14F2N4S

>  <MolWeight> (578)
320.3602664

>  <Item Name> (578)
LY2811376

>  <Catalog Number> (578)
S1528

>  <Synonyms> (578)
LY 2811376

>  <Target> (578)
5-alpha Reductase

>  <Form> (578)
Free Base

>  <URL> (578)
http://www.selleckchem.com/products/LY2811376.html

>  <CAS Number> (578)
1194044-20-6

>  <ALogP> (578)
2.478

>  <HBA_Count> (578)
3

>  <HBD_Count> (578)
1

>  <Num_RotatableBonds> (578)
2

>  <Name> (578)
LY2811376.cdx

$$$$
Sodium valproate.cdx
csChFnd80/09011709562D

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    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (579)
580

>  <Formula> (579)
C8H15NaO2

>  <MolWeight> (579)
166.19327

>  <Item Name> (579)
Valproic acid sodium salt (Sodium valproate)

>  <Catalog Number> (579)
S1168

>  <Synonyms> (579)
N/A

>  <Target> (579)
GABA Receptor, HDAC

>  <Form> (579)
Sodium salt 

>  <URL> (579)
http://www.selleckchem.com/products/Sodium-valproate.html

>  <CAS Number> (579)
1069-66-5

>  <ALogP> (579)
1.275

>  <HBA_Count> (579)
0

>  <HBD_Count> (579)
0

>  <Num_RotatableBonds> (579)
5

>  <Name> (579)
Sodium valproate.cdx

$$$$
Thalidomide.cdx
csChFnd80/09011709562D

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    6.4229    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4229    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (580)
581

>  <Formula> (580)
C13H10N2O4

>  <MolWeight> (580)
258.2295

>  <Item Name> (580)
Thalidomide

>  <Catalog Number> (580)
S1193

>  <Synonyms> (580)
Thalomid

>  <Target> (580)
E3 Ligase ,TNF-alpha

>  <Form> (580)
Free Base

>  <URL> (580)
http://www.selleckchem.com/products/Thalidomide.html

>  <CAS Number> (580)
50-35-1

>  <ALogP> (580)
0.097

>  <HBA_Count> (580)
4

>  <HBD_Count> (580)
1

>  <Num_RotatableBonds> (580)
1

>  <Name> (580)
Thalidomide.cdx

$$$$
Finasteride.cdx
csChFnd80/09011709562D

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.1518    8.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (581)
582

>  <Formula> (581)
C23H36N2O2

>  <MolWeight> (581)
372.54414

>  <Item Name> (581)
Finasteride

>  <Catalog Number> (581)
S1197

>  <Synonyms> (581)
N/A

>  <Target> (581)
5-alpha Reductase

>  <Form> (581)
Free Base

>  <URL> (581)
http://www.selleckchem.com/products/Finasteride.html

>  <CAS Number> (581)
98319-26-7

>  <ALogP> (581)
3.174

>  <HBA_Count> (581)
2

>  <HBD_Count> (581)
2

>  <Num_RotatableBonds> (581)
2

>  <Name> (581)
Finasteride.cdx

$$$$
Rufinamide.cdx
csChFnd80/09011709562D

 17 18  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (582)
583

>  <Formula> (582)
C10H8F2N4O

>  <MolWeight> (582)
238.1935264

>  <Item Name> (582)
Rufinamide (Banzel)

>  <Catalog Number> (582)
S1256

>  <Synonyms> (582)
Banzel

>  <Target> (582)
Sodium Channel

>  <Form> (582)
Free Base

>  <URL> (582)
http://www.selleckchem.com/products/Rufinamide.html

>  <CAS Number> (582)
106308-44-5

>  <ALogP> (582)
1.437

>  <HBA_Count> (582)
3

>  <HBD_Count> (582)
1

>  <Num_RotatableBonds> (582)
3

>  <Name> (582)
Rufinamide.cdx

$$$$
ALPHACAINE (lidocaine).cdx
csChFnd80/09011709562D

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>  <Mol_ID> (583)
584

>  <Formula> (583)
C14H22N2O

>  <MolWeight> (583)
234.33728

>  <Item Name> (583)
Lidocaine (Alphacaine)

>  <Catalog Number> (583)
S1357

>  <Synonyms> (583)
Alphacaine, Xylocaine, lignocaine

>  <Target> (583)
Histamine Receptor

>  <Form> (583)
Free Base

>  <URL> (583)
http://www.selleckchem.com/products/Lidocaine.html

>  <CAS Number> (583)
137-58-6

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ALPHACAINE (lidocaine).cdx

$$$$
Tioxolone.cdx
csChFnd80/09011709562D

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>  <Mol_ID> (584)
585

>  <Formula> (584)
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Tioxolone

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N/A

>  <Target> (584)
Carbonic Anhydrase

>  <Form> (584)
Free Base

>  <URL> (584)
http://www.selleckchem.com/products/tioxolone.html

>  <CAS Number> (584)
4991-65-5

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Tioxolone.cdx

$$$$
ADX47273.cdx
csChFnd80/09011709562D

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>  <Mol_ID> (585)
586

>  <Formula> (585)
C20H17F2N3O2

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369.3646864

>  <Item Name> (585)
ADX-47273

>  <Catalog Number> (585)
S2690

>  <Synonyms> (585)
N/A

>  <Target> (585)
GluR

>  <Form> (585)
Free Base

>  <URL> (585)
http://www.selleckchem.com/products/adx-47273.html

>  <CAS Number> (585)
851881-60-2

>  <ALogP> (585)
3.577

>  <HBA_Count> (585)
4

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0

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>  <Name> (585)
ADX47273.cdx

$$$$
TPCA-1.cdx
csChFnd80/09011709562D

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>  <Mol_ID> (586)
587

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C12H10FN3O2S

>  <MolWeight> (586)
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TPCA-1

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S2824

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N/A

>  <Target> (586)
IKK

>  <Form> (586)
Free Base

>  <URL> (586)
http://www.selleckchem.com/products/tpca-1.html

>  <CAS Number> (586)
507475-17-4

>  <ALogP> (586)
1.544

>  <HBA_Count> (586)
2

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3

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3

>  <Name> (586)
TPCA-1.cdx

$$$$
Entacapone.cdx
csChFnd80/09011709562D

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>  <Mol_ID> (587)
588

>  <Formula> (587)
C14H15N3O5

>  <MolWeight> (587)
305.286

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Entacapone

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S3147

>  <Synonyms> (587)
N/A

>  <Target> (587)
Histone Methyltransferase

>  <Form> (587)
Free Base

>  <URL> (587)
http://www.selleckchem.com/products/entacapone.html

>  <CAS Number> (587)
130929-57-6

>  <ALogP> (587)
1.658

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1

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2

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5

>  <Name> (587)
Entacapone.cdx

$$$$
Estradiol Valerate.cdx
csChFnd80/09011709562D

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>  <Mol_ID> (588)
589

>  <Formula> (588)
C23H32O3

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>  <Item Name> (588)
Estradiol valerate

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S3149

>  <Synonyms> (588)
N/A

>  <Target> (588)
Estrogen/progestogen Receptor

>  <Form> (588)
Free Base

>  <URL> (588)
http://www.selleckchem.com/products/estradiol-valerate.html

>  <CAS Number> (588)
979-32-8

>  <ALogP> (588)
5.796

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>  <Name> (588)
Estradiol Valerate.cdx

$$$$
Benztropine mesylate.cdx
csChFnd80/09011709562D

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    2.2660    6.8302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.5335    8.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4262    5.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8262    5.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5262    6.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8262    7.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4262    7.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7246    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7246    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3246    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1246    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7246    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  1  1  0  0  0  0
  7  8  1  6  0  0  0
  3  8  1  6  0  0  0
  5  9  1  1  0  0  0
  9 10  1  0  0  0  0
 11  8  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 13 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 13  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (589)
590

>  <Formula> (589)
C22H29NO4S

>  <MolWeight> (589)
403.53496

>  <Item Name> (589)
Benztropine mesylate

>  <Catalog Number> (589)
S3163

>  <Synonyms> (589)
N/A

>  <Target> (589)
Histamine Receptor

>  <Form> (589)
Mesylate

>  <URL> (589)
http://www.selleckchem.com/products/benztropine-mesylate.html

>  <CAS Number> (589)
132-17-2

>  <ALogP> (589)
3.461

>  <HBA_Count> (589)
1

>  <HBD_Count> (589)
0

>  <Num_RotatableBonds> (589)
4

>  <Name> (589)
Benztropine mesylate.cdx

$$$$
Brinzolamide.cdx
csChFnd80/09011709562D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.3834    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5958    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8083    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8083    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5958    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3834    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3048    6.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    6.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3430    5.1368    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6282    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.3282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0047    3.0431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9046    1.4844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5958    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8083    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2332    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4456    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0207    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2331    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4456    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
  8 10  1  0  0  0  0
  1 14  2  0  0  0  0
  1 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 18 19  1  0  0  0  0
  2 16  1  0  0  0  0
 22 23  1  0  0  0  0
 21 22  1  0  0  0  0
  4 21  1  1  0  0  0
M  END
>  <Mol_ID> (590)
591

>  <Formula> (590)
C12H21N3O5S3

>  <MolWeight> (590)
383.50724

>  <Item Name> (590)
Brinzolamide

>  <Catalog Number> (590)
S3178

>  <Synonyms> (590)
Azopt

>  <Target> (590)
Carbonic Anhydrase

>  <Form> (590)
Free Base

>  <URL> (590)
http://www.selleckchem.com/products/brinzolamide.html

>  <CAS Number> (590)
138890-62-7

>  <ALogP> (590)
-0.772

>  <HBA_Count> (590)
5

>  <HBD_Count> (590)
2

>  <Num_RotatableBonds> (590)
7

>  <Name> (590)
Brinzolamide.cdx

$$$$
Eletriptan hydrobromide.cdx
csChFnd80/09011709562D

 28 30  0  0  0  0  0  0  0  0999 V2000
    4.0549    1.8803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    3.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0549    4.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3863    3.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5988    4.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8112    3.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8112    2.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5988    1.6129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3863    2.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0237    4.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2361    3.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4485    4.4129    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1485    3.2005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7485    5.6254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8734    4.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0858    5.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2528    5.7681    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    4.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911    6.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3834    8.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0101    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
 10 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 12 15  1  0  0  0  0
 11 12  1  0  0  0  0
  6 10  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
 23 21  1  1  0  0  0
  3 21  1  0  0  0  0
M  END
>  <Mol_ID> (591)
592

>  <Formula> (591)
C22H27BrN2O2S

>  <MolWeight> (591)
463.43098

>  <Item Name> (591)
Eletriptan HBr

>  <Catalog Number> (591)
S3180

>  <Synonyms> (591)
N/A

>  <Target> (591)
5-HT Receptor

>  <Form> (591)
HBr

>  <URL> (591)
http://www.selleckchem.com/products/eletriptan-hydrobromide.html

>  <CAS Number> (591)
177834-92-3

>  <ALogP> (591)
4.929

>  <HBA_Count> (591)
2

>  <HBD_Count> (591)
1

>  <Num_RotatableBonds> (591)
6

>  <Name> (591)
Eletriptan hydrobromide.cdx

$$$$
Flumequine.cdx
csChFnd80/09011709562D

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.8487    2.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487    4.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    4.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    4.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    2.8017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114    2.1017    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2114    0.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0614    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6363    6.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  1 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
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 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  3 14  1  0  0  0  0
  2 17  2  0  0  0  0
  6 18  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
>  <Mol_ID> (592)
593

>  <Formula> (592)
C14H12FNO3

>  <MolWeight> (592)
261.2483832

>  <Item Name> (592)
Flumequine

>  <Catalog Number> (592)
S3181

>  <Synonyms> (592)
N/A

>  <Target> (592)
Topoisomerase

>  <Form> (592)
Free Base

>  <URL> (592)
http://www.selleckchem.com/products/flumequine.html

>  <CAS Number> (592)
42835-25-6

>  <ALogP> (592)
2.27

>  <HBA_Count> (592)
2

>  <HBD_Count> (592)
0

>  <Num_RotatableBonds> (592)
1

>  <Name> (592)
Flumequine.cdx

$$$$
Trifluoperazine dihydrochloride.cdx
csChFnd80/09011709562D

 30 31  0  0  0  0  0  0  0  0999 V2000
   16.3629    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9629    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.2629    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5629    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2629    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5629    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (593)
594

>  <Formula> (593)
C21H26Cl2F3N3S

>  <MolWeight> (593)
480.4174496

>  <Item Name> (593)
Trifluoperazine 2HCl

>  <Catalog Number> (593)
S3201

>  <Synonyms> (593)
N/A

>  <Target> (593)
Dopamine Receptor

>  <Form> (593)
2HCl

>  <URL> (593)
http://www.selleckchem.com/products/trifluoperazine-dihydrochloride.html

>  <CAS Number> (593)
440-17-5

>  <ALogP> (593)
5.739

>  <HBA_Count> (593)
0

>  <HBD_Count> (593)
0

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Trifluoperazine dihydrochloride.cdx

$$$$
Adrenalone hydrochloride.cdx
csChFnd80/09011709562D

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>  <Mol_ID> (594)
595

>  <Formula> (594)
C9H12ClNO3

>  <MolWeight> (594)
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>  <Item Name> (594)
Adrenalone HCl

>  <Catalog Number> (594)
S3185

>  <Synonyms> (594)
N/A

>  <Target> (594)
Adrenergic Receptor

>  <Form> (594)
HCl

>  <URL> (594)
http://www.selleckchem.com/products/adrenalone-hcl.html

>  <CAS Number> (594)
62-13-5

>  <ALogP> (594)
0.938

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3

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3

>  <Name> (594)
Adrenalone hydrochloride.cdx

$$$$
Triflusal.cdx
csChFnd80/09011709562D

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M  END
>  <Mol_ID> (595)
596

>  <Formula> (595)
C10H7F3O4

>  <MolWeight> (595)
248.1553896

>  <Item Name> (595)
Triflusal

>  <Catalog Number> (595)
S3200

>  <Synonyms> (595)
N/A

>  <Target> (595)
COX

>  <Form> (595)
Free Base

>  <URL> (595)
http://www.selleckchem.com/products/triflusal.html

>  <CAS Number> (595)
322-79-2

>  <ALogP> (595)
2.169

>  <HBA_Count> (595)
3

>  <HBD_Count> (595)
0

>  <Num_RotatableBonds> (595)
4

>  <Name> (595)
Triflusal.cdx

$$$$
AZD 6482.cdx
csChFnd80/09011709562D

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>  <Mol_ID> (596)
597

>  <Formula> (596)
C22H24N4O4

>  <MolWeight> (596)
408.45036

>  <Item Name> (596)
AZD6482

>  <Catalog Number> (596)
S1462

>  <Synonyms> (596)
N/A

>  <Target> (596)
PI3K

>  <Form> (596)
Free Base

>  <URL> (596)
http://www.selleckchem.com/products/azd6482.html

>  <CAS Number> (596)
1173900-33-8

>  <ALogP> (596)
2.003

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4

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1

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>  <Name> (596)
AZD 6482.cdx

$$$$
Varlitinib(ARRY-334543).cdx
csChFnd80/09011709562D

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>  <Mol_ID> (597)
598

>  <Formula> (597)
C22H19ClN6O2S

>  <MolWeight> (597)
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>  <Item Name> (597)
Varlitinib

>  <Catalog Number> (597)
S2755

>  <Synonyms> (597)
N/A

>  <Target> (597)
EGFR

>  <Form> (597)
Free Base

>  <URL> (597)
http://www.selleckchem.com/products/arry334543.html

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845272-21-1

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6

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>  <Name> (597)
Varlitinib(ARRY-334543).cdx

$$$$
Xylazine HCl.cdx
csChFnd80/09011709562D

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599

>  <Formula> (598)
C12H17ClN2S

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Xylazine HCl

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S2516

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N/A

>  <Target> (598)
Adrenergic Receptor

>  <Form> (598)
Hydrochloride

>  <URL> (598)
http://www.selleckchem.com/products/Xylazine(Rompun).html

>  <CAS Number> (598)
23076-35-9

>  <ALogP> (598)
3.647

>  <HBA_Count> (598)
1

>  <HBD_Count> (598)
1

>  <Num_RotatableBonds> (598)
2

>  <Name> (598)
Xylazine HCl.cdx

$$$$
Fexofenadine HCl.cdx
csChFnd80/09011709562D

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>  <Mol_ID> (599)
600

>  <Formula> (599)
C32H40ClNO4

>  <MolWeight> (599)
538.1173

>  <Item Name> (599)
Fexofenadine HCl

>  <Catalog Number> (599)
S3208

>  <Synonyms> (599)
N/A

>  <Target> (599)
Histamine Receptor

>  <Form> (599)
HCl

>  <URL> (599)
http://www.selleckchem.com/products/fexofenadine-hcl.html

>  <CAS Number> (599)
153439-40-8

>  <ALogP> (599)
2.989

>  <HBA_Count> (599)
1

>  <HBD_Count> (599)
1

>  <Num_RotatableBonds> (599)
10

>  <Name> (599)
Fexofenadine HCl.cdx

$$$$
Moclobemide.cdx
csChFnd80/09011709562D

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>  <Mol_ID> (600)
601

>  <Formula> (600)
C13H17ClN2O2

>  <MolWeight> (600)
268.73928

>  <Item Name> (600)
Moclobemide (Ro 111163)

>  <Catalog Number> (600)
S3212

>  <Synonyms> (600)
N/A

>  <Target> (600)
MAO

>  <Form> (600)
Free Base

>  <URL> (600)
http://www.selleckchem.com/products/moclobemide.html

>  <CAS Number> (600)
71320-77-9

>  <ALogP> (600)
1.528

>  <HBA_Count> (600)
2

>  <HBD_Count> (600)
1

>  <Num_RotatableBonds> (600)
4

>  <Name> (600)
Moclobemide.cdx

$$$$
ARN-509.cdx
csChFnd80/09011709562D

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>  <Mol_ID> (601)
602

>  <Formula> (601)
C21H15F4N5O2S

>  <MolWeight> (601)
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>  <Item Name> (601)
ARN-509

>  <Catalog Number> (601)
S2840

>  <Synonyms> (601)
N/A

>  <Target> (601)
Adrenergic Receptor

>  <Form> (601)
Free Base

>  <URL> (601)
http://www.selleckchem.com/products/arn-509.html

>  <CAS Number> (601)
956104-40-8

>  <ALogP> (601)
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1

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4

>  <Name> (601)
ARN-509.cdx

$$$$
carfilzomib(PR-171).cdx
csChFnd80/09011709562D

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Proteasome

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carfilzomib(PR-171).cdx

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N/A

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COX

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Free Base

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N/A

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VIOXX (rofecoxib).cdx

$$$$
BML-190.cdx
csChFnd80/09011709562D

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605

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C23H23ClN2O4

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Indomethacin Morpholinylamide

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Cannabinoid Receptor

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BML-190.cdx

$$$$
Semaxanib.cdx
csChFnd80/09011709562D

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VEGFR

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Semaxanib.cdx

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Equol.cdx
csChFnd80/09011709562D

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Estrogen/progestogen Receptor

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Equol.cdx

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AM251.cdx
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Cannabinoid Receptor

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Free Base

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183232-66-8

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AM251.cdx

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Otilonium Bromide.cdx
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Otilonium Bromide

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>  <Target> (608)
AChR

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quaternary-N bromide salt

>  <URL> (608)
http://www.selleckchem.com/products/otilonium-bromide.html

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Otilonium Bromide.cdx

$$$$
IMD0354.cdx
csChFnd80/09011709562D

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IKK

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C14H13N3O2S

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NOD1

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>  <Name> (610)
ML130.cdx

$$$$
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PPAR

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Free Base

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313516-66-4

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T0070907.cdx

$$$$
E7050.cdx
csChFnd80/09011709562D

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613

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C33H37F2N7O4

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Golvatinib (E7050)

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S2859

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E7050

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c-Met, VEGFR

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Free Base

>  <URL> (612)
http://www.selleckchem.com/products/golvatinib-e7050.html

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928037-13-2

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E7050.cdx

$$$$
WHI-P154.cdx
csChFnd80/09011709562D

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614

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C16H14BrN3O3

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WHI-P154

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S2867

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N/A

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JAK, EGFR

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Free Base

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http://www.selleckchem.com/products/whi-p154.html

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211555-04-3

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3.95

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>  <Name> (613)
WHI-P154.cdx

$$$$
Azelnidipine.cdx
csChFnd80/09011709562D

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615

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C33H34N4O6

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Azelnidipine

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N/A

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Calcium Channel

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Free Base

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http://www.selleckchem.com/products/azelnidipine.html

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123524-52-7

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Azelnidipine.cdx

$$$$
Solifenacin succinate.cdx
csChFnd80/09011709562D

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    6.3000    9.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9288    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0791    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 18 19  1  0  0  0  0
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 29 30  1  0  0  0  0
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 29 34  1  0  0  0  0
 32 35  2  0  0  0  0
 32 36  1  0  0  0  0
M  END
>  <Mol_ID> (615)
616

>  <Formula> (615)
C27H32N2O6

>  <MolWeight> (615)
480.55278

>  <Item Name> (615)
Solifenacin succinate

>  <Catalog Number> (615)
S3048

>  <Synonyms> (615)
N/A

>  <Target> (615)
AChR

>  <Form> (615)
Succinate

>  <URL> (615)
http://www.selleckchem.com/products/solifenacin-succinate.html

>  <CAS Number> (615)
242478-38-2

>  <ALogP> (615)
0.635

>  <HBA_Count> (615)
4

>  <HBD_Count> (615)
0

>  <Num_RotatableBonds> (615)
6

>  <Name> (615)
Solifenacin succinate.cdx

$$$$
Forskolin.cdx
csChFnd80/09011709562D

 30 32  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    0.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (616)
617

>  <Formula> (616)
C22H34O7

>  <MolWeight> (616)
410.50116

>  <Item Name> (616)
Forskolin

>  <Catalog Number> (616)
S2449

>  <Synonyms> (616)
Coleonol

>  <Target> (616)
cAMP

>  <Form> (616)
Free Base

>  <URL> (616)
http://www.selleckchem.com/products/forskolin.html

>  <CAS Number> (616)
66575-29-9

>  <ALogP> (616)
0.837

>  <HBA_Count> (616)
4

>  <HBD_Count> (616)
2

>  <Num_RotatableBonds> (616)
3

>  <Name> (616)
Forskolin.cdx

$$$$
Epinephrine HCl.cdx
csChFnd80/09011709562D

 14 13  0  0  0  0  0  0  0  0999 V2000
    1.4000    2.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 10 11  1  0  0  0  0
  9 13  1  6  0  0  0
  4  9  1  0  0  0  0
M  END
>  <Mol_ID> (617)
618

>  <Formula> (617)
C9H14ClNO3

>  <MolWeight> (617)
219.66536

>  <Item Name> (617)
Epinephrine HCl (Adrenaline)

>  <Catalog Number> (617)
S3061

>  <Synonyms> (617)
N/A

>  <Target> (617)
Adrenergic Receptor

>  <Form> (617)
HCl

>  <URL> (617)
http://www.selleckchem.com/products/epinephrine-hcl-adrenaline.html

>  <CAS Number> (617)
55-31-2

>  <ALogP> (617)
0.754

>  <HBA_Count> (617)
0

>  <HBD_Count> (617)
4

>  <Num_RotatableBonds> (617)
3

>  <Name> (617)
Epinephrine HCl.cdx

$$$$
Naloxone HCL.cdx
csChFnd80/09011709562D

 26 29  0  0  0  0  0  0  0  0999 V2000
    2.8000    4.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.1341    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.1000    5.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.9217    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (618)
619

>  <Formula> (618)
C19H22ClNO4

>  <MolWeight> (618)
363.83528

>  <Item Name> (618)
Naloxone HCl

>  <Catalog Number> (618)
S3066

>  <Synonyms> (618)
N/A

>  <Target> (618)
Opioid Receptor

>  <Form> (618)
HCl

>  <URL> (618)
http://www.selleckchem.com/products/naloxone-hcl.html

>  <CAS Number> (618)
357-08-4

>  <ALogP> (618)
1.835

>  <HBA_Count> (618)
2

>  <HBD_Count> (618)
1

>  <Num_RotatableBonds> (618)
2

>  <Name> (618)
Naloxone HCL.cdx

$$$$
Dexmedetomidine.cdx
csChFnd80/09011709562D

 15 16  0  0  0  0  0  0  0  0999 V2000
    4.6364    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  6  1  1  0  0  0  0
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  2  9  1  0  0  0  0
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 10 11  1  0  0  0  0
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 14 10  2  0  0  0  0
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M  END
>  <Mol_ID> (619)
620

>  <Formula> (619)
C13H16N2

>  <MolWeight> (619)
200.27954

>  <Item Name> (619)
Dexmedetomidine

>  <Catalog Number> (619)
S3075

>  <Synonyms> (619)
N/A

>  <Target> (619)
Adrenergic Receptor

>  <Form> (619)
Free Base

>  <URL> (619)
http://www.selleckchem.com/products/dexmedetomidine.html

>  <CAS Number> (619)
113775-47-6

>  <ALogP> (619)
2.996

>  <HBA_Count> (619)
1

>  <HBD_Count> (619)
1

>  <Num_RotatableBonds> (619)
2

>  <Name> (619)
Dexmedetomidine.cdx

$$$$
Gambogic acid.cdx
csChFnd80/09011709562D

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M  END
>  <Mol_ID> (620)
621

>  <Formula> (620)
C38H44O8

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628.75116

>  <Item Name> (620)
Gambogic Acid

>  <Catalog Number> (620)
S2448

>  <Synonyms> (620)
N/A

>  <Target> (620)
Bcl-2,Caspase

>  <Form> (620)
Free Base

>  <URL> (620)
http://www.selleckchem.com/products/gambogic-acid.html

>  <CAS Number> (620)
2752-65-0

>  <ALogP> (620)
6.957

>  <HBA_Count> (620)
6

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1

>  <Num_RotatableBonds> (620)
8

>  <Name> (620)
Gambogic acid.cdx

$$$$
etravirine (TMC125).cdx
csChFnd80/09011709562D

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M  END
>  <Mol_ID> (621)
622

>  <Formula> (621)
C20H15BrN6O

>  <MolWeight> (621)
435.2767

>  <Item Name> (621)
Etravirine (TMC125)

>  <Catalog Number> (621)
S3080

>  <Synonyms> (621)
N/A

>  <Target> (621)
Reverse Transcriptase

>  <Form> (621)
Free Base

>  <URL> (621)
http://www.selleckchem.com/products/etravirine-tmc125.html

>  <CAS Number> (621)
269055-15-4

>  <ALogP> (621)
5.492

>  <HBA_Count> (621)
3

>  <HBD_Count> (621)
2

>  <Num_RotatableBonds> (621)
4

>  <Name> (621)
etravirine (TMC125).cdx

$$$$
U-104.cdx
csChFnd80/09011709562D

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M  END
>  <Mol_ID> (622)
623

>  <Formula> (622)
C13H12FN3O3S

>  <MolWeight> (622)
309.3160832

>  <Item Name> (622)
U-104

>  <Catalog Number> (622)
S2866

>  <Synonyms> (622)
N/A

>  <Target> (622)
Carbonic Anhydrase

>  <Form> (622)
Free Base

>  <URL> (622)
http://www.selleckchem.com/products/u-104.html

>  <CAS Number> (622)
178606-66-1

>  <ALogP> (622)
1.433

>  <HBA_Count> (622)
3

>  <HBD_Count> (622)
3

>  <Num_RotatableBonds> (622)
3

>  <Name> (622)
U-104.cdx

$$$$
Rupatadine fumarate.cdx
csChFnd80/09011709562D

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Histamine Receptor

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CDK

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hydrochloride

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767491.html

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M  END
>  <Mol_ID> (628)
629

>  <Formula> (628)
C16H32Br2N2

>  <MolWeight> (628)
412.24668

>  <Item Name> (628)
IEM 1754 dihydrobroMide

>  <Catalog Number> (628)
S2860

>  <Synonyms> (628)
N/A

>  <Target> (628)
5-HT Receptor

>  <Form> (628)
DihydrobroMide

>  <URL> (628)
http://www.selleckchem.com/products/iem-1754-dihydrobromide.html

>  <CAS Number> (628)
162831-31-4

>  <ALogP> (628)
3.51

>  <HBA_Count> (628)
0

>  <HBD_Count> (628)
2

>  <Num_RotatableBonds> (628)
7

>  <Name> (628)
IEM 1754 dihydrobroMide.cdx

$$$$
IKK-16.cdx
csChFnd80/09011709562D

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M  END
>  <Mol_ID> (629)
630

>  <Formula> (629)
C28H29N5OS

>  <MolWeight> (629)
483.62776

>  <Item Name> (629)
IKK-16

>  <Catalog Number> (629)
S2882

>  <Synonyms> (629)
N/A

>  <Target> (629)
IKK

>  <Form> (629)
Free Base

>  <URL> (629)
http://www.selleckchem.com/products/ikk-16.html

>  <CAS Number> (629)
873225-46-8

>  <ALogP> (629)
5.208

>  <HBA_Count> (629)
3

>  <HBD_Count> (629)
1

>  <Num_RotatableBonds> (629)
5

>  <Name> (629)
IKK-16.cdx

$$$$
Alogliptin(SYR-322).cdx
csChFnd80/09011709562D

 25 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (630)
631

>  <Formula> (630)
C18H21N5O2

>  <MolWeight> (630)
339.39164

>  <Item Name> (630)
Alogliptin£¨SYR-322£©

>  <Catalog Number> (630)
S2868

>  <Synonyms> (630)
N/A

>  <Target> (630)
DPP-4

>  <Form> (630)
Free Base

>  <URL> (630)
http://www.selleckchem.com/products/alogliptin-syr-322.html

>  <CAS Number> (630)
850649-61-5

>  <ALogP> (630)
1.271

>  <HBA_Count> (630)
2

>  <HBD_Count> (630)
1

>  <Num_RotatableBonds> (630)
3

>  <Name> (630)
Alogliptin(SYR-322).cdx

$$$$
Indacaterol Maleate.cdx
csChFnd80/09011709562D

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M  END
>  <Mol_ID> (631)
632

>  <Formula> (631)
C28H32N2O7

>  <MolWeight> (631)
508.56288

>  <Item Name> (631)
Indacaterol Maleate

>  <Catalog Number> (631)
S3083

>  <Synonyms> (631)
N/A

>  <Target> (631)
Adrenergic Receptor

>  <Form> (631)
Maleate

>  <URL> (631)
http://www.selleckchem.com/products/indacaterol-maleate.html

>  <CAS Number> (631)
753498-25-8

>  <ALogP> (631)
1.264

>  <HBA_Count> (631)
3

>  <HBD_Count> (631)
4

>  <Num_RotatableBonds> (631)
8

>  <Name> (631)
Indacaterol Maleate.cdx

$$$$
Betulinic acid.cdx
csChFnd80/09011709562D

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Pirfenidone.cdx
csChFnd80/09011709562D

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S6 Kinase

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Free Base

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501437-28-1

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4.069

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BI-D1870.cdx

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csChFnd80/09011709562D

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C18H22N2O

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Tyrphostin AG 17, Malonaben, NSC 242557, RG-50872

>  <Target> (638)
EGFR

>  <Form> (638)
Free Base

>  <URL> (638)
http://www.selleckchem.com/products/tyrphostin-9-sf-6847.html

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Tyrphostin AG 17.cdx

$$$$
ZM323881 HCl.cdx
csChFnd80/09011709562D

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640

>  <Formula> (639)
C22H19ClFN3O2

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ZM 323881 HCl

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S2896

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N/A

>  <Target> (639)
VEGFR

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Hydrochloride

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193000-39-4

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ZM323881 HCl.cdx

$$$$
ZM306416.cdx
csChFnd80/09011709562D

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641

>  <Formula> (640)
C16H13ClFN3O2

>  <MolWeight> (640)
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>  <Item Name> (640)
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VEGFR

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Free Base

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>  <Name> (640)
ZM306416.cdx

$$$$
S-Ruxolitinib.cdx
csChFnd80/09011709562D

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642

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C17H18N6

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JAK

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941685-37-6

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S-Ruxolitinib.cdx

$$$$
Lumiracoxib.cdx
csChFnd80/09011709562D

 20 21  0  0  0  0  0  0  0  0999 V2000
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    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2595    6.3583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 14  9  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 12 19  1  0  0  0  0
  4 20  1  0  0  0  0
M  END
>  <Mol_ID> (642)
643

>  <Formula> (642)
C15H13ClFNO2

>  <MolWeight> (642)
293.7206232

>  <Item Name> (642)
Lumiracoxib (COX-189)

>  <Catalog Number> (642)
S2903

>  <Synonyms> (642)
N/A

>  <Target> (642)
COX

>  <Form> (642)
Free Base

>  <URL> (642)
http://www.selleckchem.com/products/lumiracoxib-cox-189.html

>  <CAS Number> (642)
220991-20-8

>  <ALogP> (642)
4.4

>  <HBA_Count> (642)
1

>  <HBD_Count> (642)
1

>  <Num_RotatableBonds> (642)
4

>  <Name> (642)
Lumiracoxib.cdx

$$$$
ABILIFY (aripiprazole).cdx
csChFnd80/09011709562D

 30 33  0  0  0  0  0  0  0  0999 V2000
   13.3073    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1571    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1571    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3653    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  5  6  2  0  0  0  0
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  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  2  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
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 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 24 29  1  0  0  0  0
 25 30  1  0  0  0  0
M  END
>  <Mol_ID> (643)
644

>  <Formula> (643)
C23H27Cl2N3O2

>  <MolWeight> (643)
448.38538

>  <Item Name> (643)
Aripiprazole (Abilify)

>  <Catalog Number> (643)
S1975

>  <Synonyms> (643)
N/A

>  <Target> (643)
5-HT Receptor

>  <Form> (643)
Free Base

>  <URL> (643)
http://www.selleckchem.com/products/aripiprazole-abilify.html

>  <CAS Number> (643)
129722-12-9

>  <ALogP> (643)
4.998

>  <HBA_Count> (643)
2

>  <HBD_Count> (643)
1

>  <Num_RotatableBonds> (643)
7

>  <Name> (643)
ABILIFY (aripiprazole).cdx

$$$$
Duloxetine hydrochloride.cdx
csChFnd80/09011709562D

 22 23  0  0  0  0  0  0  0  0999 V2000
    3.5660    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5660    4.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9909    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7785    2.7927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5702    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.7827    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9951    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2075    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    2.0878    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    2.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0654    1.7378    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  3 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
>  <Mol_ID> (644)
645

>  <Formula> (644)
C18H20ClNOS

>  <MolWeight> (644)
333.8755

>  <Item Name> (644)
Duloxetine HCl (Cymbalta)

>  <Catalog Number> (644)
S2084

>  <Synonyms> (644)
N/A

>  <Target> (644)
5-HT Receptor

>  <Form> (644)
HCl

>  <URL> (644)
http://www.selleckchem.com/products/duloxetine-hcl-cymbalta.html

>  <CAS Number> (644)
136434-34-9

>  <ALogP> (644)
4.228

>  <HBA_Count> (644)
1

>  <HBD_Count> (644)
1

>  <Num_RotatableBonds> (644)
6

>  <Name> (644)
Duloxetine hydrochloride.cdx

$$$$
Almotriptan malate.cdx
csChFnd80/09011709562D

 32 33  0  0  0  0  0  0  0  0999 V2000
    5.8404    4.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8404    3.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529    2.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    3.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    4.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529    5.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    5.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2157    5.1990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1240    3.2890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    6.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6907    5.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5841    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7966    2.0951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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   16.7966    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0048    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0048    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2130    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  9  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  5  1  0  0  0  0
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 21 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
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 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
>  <Mol_ID> (645)
646

>  <Formula> (645)
C21H31N3O7S

>  <MolWeight> (645)
469.55174

>  <Item Name> (645)
Almotriptan malate (Axert)

>  <Catalog Number> (645)
S2096

>  <Synonyms> (645)
N/A

>  <Target> (645)
5-HT Receptor

>  <Form> (645)
Malate

>  <URL> (645)
http://www.selleckchem.com/products/almotriptan-malate-axert.html

>  <CAS Number> (645)
181183-52-8

>  <ALogP> (645)
-1.943

>  <HBA_Count> (645)
4

>  <HBD_Count> (645)
2

>  <Num_RotatableBonds> (645)
9

>  <Name> (645)
Almotriptan malate.cdx

$$$$
Paroxetine hydrochloride.cdx
csChFnd80/09011709562D

 25 27  0  0  0  0  0  0  0  0999 V2000
    8.2123    4.9146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2123    3.5146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4248    2.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6372    3.5146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6372    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7875    3.5146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    2.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (646)
647

>  <Formula> (646)
C19H21ClFNO3

>  <MolWeight> (646)
365.8263432

>  <Item Name> (646)
Paroxetine HCl

>  <Catalog Number> (646)
S3005

>  <Synonyms> (646)
N/A

>  <Target> (646)
5-HT Receptor

>  <Form> (646)
Hydrochloride

>  <URL> (646)
http://www.selleckchem.com/products/paroxetine-hcl.html

>  <CAS Number> (646)
78246-49-8

>  <ALogP> (646)
3.611

>  <HBA_Count> (646)
3

>  <HBD_Count> (646)
1

>  <Num_RotatableBonds> (646)
4

>  <Name> (646)
Paroxetine hydrochloride.cdx

$$$$
Terazosin hydrochloride.cdx
csChFnd80/09011709562D

 31 31  0  0  0  0  0  0  0  0999 V2000
   10.4421    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4421    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (647)
648

>  <Formula> (647)
C19H30ClN5O6

>  <MolWeight> (647)
459.9244

>  <Item Name> (647)
Terazosin HCl Dihydrate

>  <Catalog Number> (647)
S2059

>  <Synonyms> (647)
N/A

>  <Target> (647)
Adrenergic Receptor

>  <Form> (647)
HCl & Dihydrate

>  <URL> (647)
http://www.selleckchem.com/products/terazosin-hydrochloride-hytrin.html

>  <CAS Number> (647)
70024-40-7

>  <ALogP> (647)
1.348

>  <HBA_Count> (647)
6

>  <HBD_Count> (647)
1

>  <Num_RotatableBonds> (647)
4

>  <Name> (647)
Terazosin hydrochloride.cdx

$$$$
Ivabradine hydrocloride.cdx
csChFnd80/09011709562D

 35 37  0  0  0  0  0  0  0  0999 V2000
    8.0762   17.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (648)
649

>  <Formula> (648)
C27H37ClN2O5

>  <MolWeight> (648)
505.04608

>  <Item Name> (648)
Ivabradine HCl (Procoralan)

>  <Catalog Number> (648)
S2086

>  <Synonyms> (648)
N/A

>  <Target> (648)
Adrenergic Receptor

>  <Form> (648)
HCl

>  <URL> (648)
http://www.selleckchem.com/products/ivabradine-hcl-procoralan.html

>  <CAS Number> (648)
148849-67-6

>  <ALogP> (648)
3.753

>  <HBA_Count> (648)
5

>  <HBD_Count> (648)
0

>  <Num_RotatableBonds> (648)
10

>  <Name> (648)
Ivabradine hydrocloride.cdx

$$$$
Betaxolol.cdx
csChFnd80/09011709562D

 22 23  0  0  0  0  0  0  0  0999 V2000
    7.5076    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (649)
650

>  <Formula> (649)
C18H29NO3

>  <MolWeight> (649)
307.42776

>  <Item Name> (649)
Betaxolol (Betoptic)

>  <Catalog Number> (649)
S2091

>  <Synonyms> (649)
N/A

>  <Target> (649)
Adrenergic Receptor

>  <Form> (649)
Free Base

>  <URL> (649)
http://www.selleckchem.com/products/betaxolol-betoptic.html

>  <CAS Number> (649)
659-18-7

>  <ALogP> (649)
2.577

>  <HBA_Count> (649)
2

>  <HBD_Count> (649)
2

>  <Num_RotatableBonds> (649)
11

>  <Name> (649)
Betaxolol.cdx

$$$$
Detomidine hydrochloride.cdx
csChFnd80/09011709562D

 15 15  0  0  0  0  0  0  0  0999 V2000
    4.6322    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (650)
651

>  <Formula> (650)
C12H15ClN2

>  <MolWeight> (650)
222.7139

>  <Item Name> (650)
Detomidine HCl

>  <Catalog Number> (650)
S2092

>  <Synonyms> (650)
N/A

>  <Target> (650)
Adrenergic Receptor

>  <Form> (650)
HCl

>  <URL> (650)
http://www.selleckchem.com/products/detomidine-hcl.html

>  <CAS Number> (650)
90038-01-0

>  <ALogP> (650)
3.053

>  <HBA_Count> (650)
1

>  <HBD_Count> (650)
1

>  <Num_RotatableBonds> (650)
2

>  <Name> (650)
Detomidine hydrochloride.cdx

$$$$
Cisatracurium besylate.cdx
csChFnd80/09011709562D

 87 92  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (651)
652

>  <Formula> (651)
C65H82N2O18S2

>  <MolWeight> (651)
1243.47918

>  <Item Name> (651)
Cisatracurium besylate (Nimbex)

>  <Catalog Number> (651)
S2113

>  <Synonyms> (651)
N/A

>  <Target> (651)
Adrenergic Receptor

>  <Form> (651)
Besylate

>  <URL> (651)
http://www.selleckchem.com/products/cisatracurium-besylate-nimbex.html

>  <CAS Number> (651)
96946-42-8

>  <ALogP> (651)
3.646

>  <HBA_Count> (651)
12

>  <HBD_Count> (651)
0

>  <Num_RotatableBonds> (651)
28

>  <Name> (651)
Cisatracurium besylate.cdx

$$$$
Trimebutine.cdx
csChFnd80/09011709562D

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M  END
>  <Mol_ID> (652)
653

>  <Formula> (652)
C22H29NO5

>  <MolWeight> (652)
387.46936

>  <Item Name> (652)
Trimebutine

>  <Catalog Number> (652)
S2085

>  <Synonyms> (652)
N/A

>  <Target> (652)
Opioid Receptor

>  <Form> (652)
Free Base

>  <URL> (652)
http://www.selleckchem.com/products/trimebutine.html

>  <CAS Number> (652)
39133-31-8

>  <ALogP> (652)
4.115

>  <HBA_Count> (652)
5

>  <HBD_Count> (652)
0

>  <Num_RotatableBonds> (652)
10

>  <Name> (652)
Trimebutine.cdx

$$$$
PF477736.cdx
csChFnd80/09011709562D

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>  <Synonyms> (661)
N/A

>  <Target> (661)
GSK-3

>  <Form> (661)
Free Base

>  <URL> (661)
http://www.selleckchem.com/products/tdzd-8.html

>  <CAS Number> (661)
327036-89-5

>  <ALogP> (661)
2.145

>  <HBA_Count> (661)
2

>  <HBD_Count> (661)
0

>  <Num_RotatableBonds> (661)
2

>  <Name> (661)
TDZD-8.cdx

$$$$
Fluvoxamine maleate.cdx
csChFnd80/09011709562D

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M  END
>  <Mol_ID> (662)
663

>  <Formula> (662)
C19H25F3N2O6

>  <MolWeight> (662)
434.4068096

>  <Item Name> (662)
Fluvoxamine maleate

>  <Catalog Number> (662)
S1336

>  <Synonyms> (662)
Luvox

>  <Target> (662)
5-HT Receptor

>  <Form> (662)
Maleate

>  <URL> (662)
http://www.selleckchem.com/products/Fluvoxamine-maleate.html

>  <CAS Number> (662)
61718-82-9

>  <ALogP> (662)
0.111

>  <HBA_Count> (662)
5

>  <HBD_Count> (662)
1

>  <Num_RotatableBonds> (662)
12

>  <Name> (662)
Fluvoxamine maleate.cdx

$$$$
Oxcarbazepine.cdx
csChFnd80/09011709562D

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M  END
>  <Mol_ID> (663)
664

>  <Formula> (663)
C15H12N2O2

>  <MolWeight> (663)
252.26798

>  <Item Name> (663)
Oxcarbazepine

>  <Catalog Number> (663)
S1391

>  <Synonyms> (663)
Trileptal

>  <Target> (663)
Sodium Channel

>  <Form> (663)
Free Base

>  <URL> (663)
http://www.selleckchem.com/products/Oxcarbazepine.html

>  <CAS Number> (663)
28721-07-5

>  <ALogP> (663)
2.131

>  <HBA_Count> (663)
2

>  <HBD_Count> (663)
1

>  <Num_RotatableBonds> (663)
0

>  <Name> (663)
Oxcarbazepine.cdx

$$$$
H-89.cdx
csChFnd80/09011709562D

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M  END
>  <Mol_ID> (664)
665

>  <Formula> (664)
C20H22BrCl2N3O2S

>  <MolWeight> (664)
519.28258

>  <Item Name> (664)
H 89 2HCl

>  <Catalog Number> (664)
S1582

>  <Synonyms> (664)
N/A

>  <Target> (664)
S6 Kinase

>  <Form> (664)
Dihydrochloride

>  <URL> (664)
http://www.selleckchem.com/products/H-89-dihydrochloride.html

>  <CAS Number> (664)
130964-39-5

>  <ALogP> (664)
3.665

>  <HBA_Count> (664)
3

>  <HBD_Count> (664)
2

>  <Num_RotatableBonds> (664)
8

>  <Name> (664)
H-89.cdx

$$$$
Tizanidine hydrochloride.cdx
csChFnd80/09011709562D

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>  <Mol_ID> (665)
666

>  <Formula> (665)
C9H9Cl2N5S

>  <MolWeight> (665)
290.17226

>  <Item Name> (665)
Tizanidine HCl

>  <Catalog Number> (665)
S1437

>  <Synonyms> (665)
Zanaflex, Sirdalud

>  <Target> (665)
Adrenergic Receptor

>  <Form> (665)
Hydrochloride

>  <URL> (665)
http://www.selleckchem.com/products/Tizanidine-hydrochloride.html

>  <CAS Number> (665)
64461-82-1

>  <ALogP> (665)
2.199

>  <HBA_Count> (665)
3

>  <HBD_Count> (665)
2

>  <Num_RotatableBonds> (665)
2

>  <Name> (665)
Tizanidine hydrochloride.cdx

$$$$
Linezolid.cdx
csChFnd80/09011709562D

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   15.7322    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 30 31  1  0  0  0  0
 27 32  1  6  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 30 35  2  0  0  0  0
M  END
>  <Mol_ID> (666)
667

>  <Formula> (666)
C23H23N7O5

>  <MolWeight> (666)
477.47262

>  <Item Name> (666)
Pralatrexate(Folotyn)

>  <Catalog Number> (666)
S1497

>  <Synonyms> (666)
Folotyn

>  <Target> (666)
DHFR

>  <Form> (666)
Free Base

>  <URL> (666)
http://www.selleckchem.com/products/Pralatrexate(Folotyn).html

>  <CAS Number> (666)
146464-95-1

>  <ALogP> (666)
1.94

>  <HBA_Count> (666)
7

>  <HBD_Count> (666)
3

>  <Num_RotatableBonds> (666)
10

>  <Name> (666)
Linezolid.cdx

$$$$

csChFnd80/09011709562D

 25 29  0  0  0  0  0  0  0  0999 V2000
    0.7000    5.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.0158    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.9124    3.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    4.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    5.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    6.1158    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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 10  6  1  0  0  0  0
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  3  4  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (667)
668

>  <Formula> (667)
C18H25N3O2

>  <MolWeight> (667)
315.41

>  <Item Name> (667)
Saxagliptin (BMS-477118,Onglyza)

>  <Catalog Number> (667)
S1540

>  <Synonyms> (667)
N/A

>  <Target> (667)
DPP-4

>  <Form> (667)
Free Base

>  <URL> (667)
http://www.selleckchem.com/products/Saxagliptin(Onglyza).html

>  <CAS Number> (667)
361442-04-8

>  <ALogP> (667)
0.275

>  <HBA_Count> (667)
1

>  <HBD_Count> (667)
1

>  <Num_RotatableBonds> (667)
2

$$$$
Flunarizine dihydrochloride.cdx
csChFnd80/09011709562D

 32 33  0  0  0  0  0  0  0  0999 V2000
   10.1504    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1504    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3629    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7835    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5711    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5711    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7835    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.2495    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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 14  9  1  0  0  0  0
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 29 30  2  0  0  0  0
 30 23  1  0  0  0  0
M  END
>  <Mol_ID> (668)
669

>  <Formula> (668)
C26H28Cl2F2N2

>  <MolWeight> (668)
477.4167264

>  <Item Name> (668)
Flunarizine 2HCl

>  <Catalog Number> (668)
S2030

>  <Synonyms> (668)
N/A

>  <Target> (668)
Calcium Channel

>  <Form> (668)
2HCl

>  <URL> (668)
http://www.selleckchem.com/products/flunarizine-dihydrochloride.html

>  <CAS Number> (668)
30484-77-6

>  <ALogP> (668)
6.699

>  <HBA_Count> (668)
0

>  <HBD_Count> (668)
0

>  <Num_RotatableBonds> (668)
6

>  <Name> (668)
Flunarizine dihydrochloride.cdx

$$$$
ADENOSINE (adenosine).cdx
csChFnd80/09011709562D

 30 32  0  0  0  0  0  0  0  0999 V2000
    3.6205    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205    0.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 20 30  1  1  0  0  0
 17 16  1  6  0  0  0
M  END
>  <Mol_ID> (669)
670

>  <Formula> (669)
C24H36O5

>  <MolWeight> (669)
404.53964

>  <Item Name> (669)
Lovastatin (Mevacor)

>  <Catalog Number> (669)
S2061

>  <Synonyms> (669)
N/A

>  <Target> (669)
HMG-CoA Reductase

>  <Form> (669)
Free Base

>  <URL> (669)
http://www.selleckchem.com/products/lovastatin-mevacor.html

>  <CAS Number> (669)
75330-75-5

>  <ALogP> (669)
4.218

>  <HBA_Count> (669)
4

>  <HBD_Count> (669)
1

>  <Num_RotatableBonds> (669)
7

>  <Name> (669)
ADENOSINE (adenosine).cdx

$$$$
Atorvastatin calcium.cdx
csChFnd80/09011709562D

 83 88  0  0  0  0  0  0  0  0999 V2000
   19.4186    4.8013    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
   18.7029    6.7613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (670)
671

>  <Formula> (670)
C66H68CaF2N4O10

>  <MolWeight> (670)
1155.3417264

>  <Item Name> (670)
Atorvastatin calcium (Lipitor)

>  <Catalog Number> (670)
S2077

>  <Synonyms> (670)
N/A

>  <Target> (670)
HMG-CoA Reductase

>  <Form> (670)
Calcium

>  <URL> (670)
http://www.selleckchem.com/products/atorvastatin-calcium-lipitor.html

>  <CAS Number> (670)
134523-03-8

>  <ALogP> (670)
8.163

>  <HBA_Count> (670)
2

>  <HBD_Count> (670)
6

>  <Num_RotatableBonds> (670)
24

>  <Name> (670)
Atorvastatin calcium.cdx

$$$$
Moexipril hydrochloride.cdx
csChFnd80/09011709562D

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M  END
>  <Mol_ID> (671)
672

>  <Formula> (671)
C27H35ClN2O7

>  <MolWeight> (671)
535.029

>  <Item Name> (671)
Moexipril HCl

>  <Catalog Number> (671)
S2079

>  <Synonyms> (671)
N/A

>  <Target> (671)
RAAS

>  <Form> (671)
Hydrochloride

>  <URL> (671)
http://www.selleckchem.com/products/moexipril-hydrochloride.html

>  <CAS Number> (671)
82586-52-5

>  <ALogP> (671)
1.005

>  <HBA_Count> (671)
6

>  <HBD_Count> (671)
1

>  <Num_RotatableBonds> (671)
12

>  <Name> (671)
Moexipril hydrochloride.cdx

$$$$
Cleviprex.cdx
csChFnd80/09011709562D

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>  <Mol_ID> (672)
673

>  <Formula> (672)
C21H23Cl2NO6

>  <MolWeight> (672)
456.31642

>  <Item Name> (672)
Clevidipine Butyrate

>  <Catalog Number> (672)
S2080

>  <Synonyms> (672)
N/A

>  <Target> (672)
Calcium Channel

>  <Form> (672)
Free Base

>  <URL> (672)
http://www.selleckchem.com/products/cleviprex-clevidipine.html

>  <CAS Number> (672)
167221-71-8

>  <ALogP> (672)
4.145

>  <HBA_Count> (672)
6

>  <HBD_Count> (672)
1

>  <Num_RotatableBonds> (672)
10

>  <Name> (672)
Cleviprex.cdx

$$$$
Rivastigmine tartrate.cdx
csChFnd80/09011709562D

 28 27  0  0  0  0  0  0  0  0999 V2000
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  1  7  1  0  0  0  0
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 11 12  1  0  0  0  0
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 21 27  1  1  0  0  0
 22 28  1  1  0  0  0
M  END
>  <Mol_ID> (673)
674

>  <Formula> (673)
C18H28N2O8

>  <MolWeight> (673)
400.42352

>  <Item Name> (673)
Rivastigmine tartrate (Exelon)

>  <Catalog Number> (673)
S2087

>  <Synonyms> (673)
N/A

>  <Target> (673)
AChR

>  <Form> (673)
Tartrate

>  <URL> (673)
http://www.selleckchem.com/products/rivastigmine-tartrate-exelon.html

>  <CAS Number> (673)
129101-54-8

>  <ALogP> (673)
-2.099

>  <HBA_Count> (673)
4

>  <HBD_Count> (673)
2

>  <Num_RotatableBonds> (673)
8

>  <Name> (673)
Rivastigmine tartrate.cdx

$$$$
Temocapril hydrochloride.cdx
csChFnd80/09011709562D

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    0.0000    2.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 32 28  2  0  0  0  0
M  END
>  <Mol_ID> (674)
675

>  <Formula> (674)
C23H29ClN2O5S2

>  <MolWeight> (674)
513.06976

>  <Item Name> (674)
Temocapril HCl

>  <Catalog Number> (674)
S2099

>  <Synonyms> (674)
N/A

>  <Target> (674)
RAAS

>  <Form> (674)
Hydrochloride

>  <URL> (674)
http://www.selleckchem.com/products/temocapril-hcl.html

>  <CAS Number> (674)
110221-44-8

>  <ALogP> (674)
0.787

>  <HBA_Count> (674)
4

>  <HBD_Count> (674)
1

>  <Num_RotatableBonds> (674)
11

>  <Name> (674)
Temocapril hydrochloride.cdx

$$$$
Gabexate mesylate.cdx
csChFnd80/09011709562D

 28 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (675)
676

>  <Formula> (675)
C17H27N3O7S

>  <MolWeight> (675)
417.47718

>  <Item Name> (675)
Gabexate mesylate

>  <Catalog Number> (675)
S2101

>  <Synonyms> (675)
N/A

>  <Target> (675)
Proteasome

>  <Form> (675)
Mesylate

>  <URL> (675)
http://www.selleckchem.com/products/gabexate-mesylate.html

>  <CAS Number> (675)
56974-61-9

>  <ALogP> (675)
1.774

>  <HBA_Count> (675)
4

>  <HBD_Count> (675)
2

>  <Num_RotatableBonds> (675)
12

>  <Name> (675)
Gabexate mesylate.cdx

$$$$
Rasagiline mesylate.cdx
csChFnd80/09011709562D

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M  END
>  <Mol_ID> (676)
677

>  <Formula> (676)
C13H17NO3S

>  <MolWeight> (676)
267.34398

>  <Item Name> (676)
Rasagiline mesylate

>  <Catalog Number> (676)
S2102

>  <Synonyms> (676)
N/A

>  <Target> (676)
MAO

>  <Form> (676)
Mesylate

>  <URL> (676)
http://www.selleckchem.com/products/rasagiline-mesylate.html

>  <CAS Number> (676)
161735-79-1

>  <ALogP> (676)
2.705

>  <HBA_Count> (676)
0

>  <HBD_Count> (676)
1

>  <Num_RotatableBonds> (676)
2

>  <Name> (676)
Rasagiline mesylate.cdx

$$$$
Flunixin meglumine.cdx
csChFnd80/09011709562D

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    7.1377    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1377    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4377    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END
>  <Mol_ID> (677)
678

>  <Formula> (677)
C21H28F3N3O7

>  <MolWeight> (677)
491.4581296

>  <Item Name> (677)
Flunixin meglumin

>  <Catalog Number> (677)
S2108

>  <Synonyms> (677)
N/A

>  <Target> (677)
COX

>  <Form> (677)
Meglumin

>  <URL> (677)
http://www.selleckchem.com/products/flunixin-meglumin.html

>  <CAS Number> (677)
42461-84-7

>  <ALogP> (677)
-1.676

>  <HBA_Count> (677)
2

>  <HBD_Count> (677)
7

>  <Num_RotatableBonds> (677)
10

>  <Name> (677)
Flunixin meglumine.cdx

$$$$

csChFnd80/09011709562D

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M  END
>  <Mol_ID> (678)
679

>  <Formula> (678)
C44H76N4O10S2

>  <MolWeight> (678)
885.22504

>  <Item Name> (678)
Ibutilide fumarate

>  <Catalog Number> (678)
S2118

>  <Synonyms> (678)
N/A

>  <Target> (678)
Sodium Channel

>  <Form> (678)
Fumarate

>  <URL> (678)
http://www.selleckchem.com/products/ibutilide-fumarate.html

>  <CAS Number> (678)
122647-32-9

>  <ALogP> (678)
1.954

>  <HBA_Count> (678)
6

>  <HBD_Count> (678)
4

>  <Num_RotatableBonds> (678)
30

$$$$
ARC029(Nilvadipine).cdx
csChFnd80/09011709562D

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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  2  0  0  0  0
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M  END
>  <Mol_ID> (679)
680

>  <Formula> (679)
C19H19N3O6

>  <MolWeight> (679)
385.37066

>  <Item Name> (679)
Nilvadipine (ARC029)

>  <Catalog Number> (679)
S2721

>  <Synonyms> (679)
N/A

>  <Target> (679)
Calcium Channel

>  <Form> (679)
Free Base

>  <URL> (679)
http://www.selleckchem.com/products/nilvadipine-arc029.html

>  <CAS Number> (679)
75530-68-6

>  <ALogP> (679)
2.087

>  <HBA_Count> (679)
4

>  <HBD_Count> (679)
1

>  <Num_RotatableBonds> (679)
7

>  <Name> (679)
ARC029(Nilvadipine).cdx

$$$$
Zaltoprofen.cdx
csChFnd80/09011709562D

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681

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C17H14O3S

>  <MolWeight> (680)
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Zaltoprofen

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N/A

>  <Target> (680)
COX

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Free Base

>  <URL> (680)
http://www.selleckchem.com/products/zaltoprofen.html

>  <CAS Number> (680)
74711-43-6

>  <ALogP> (680)
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>  <HBA_Count> (680)
2

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0

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2

>  <Name> (680)
Zaltoprofen.cdx

$$$$
Pazopanib.cdx
csChFnd80/09011709562D

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>  <Mol_ID> (681)
682

>  <Formula> (681)
C21H23N7O2S

>  <MolWeight> (681)
437.51802

>  <Item Name> (681)
Pazopanib

>  <Catalog Number> (681)
S3012

>  <Synonyms> (681)
N/A

>  <Target> (681)
VEGFR

>  <Form> (681)
Free Base

>  <URL> (681)
http://www.selleckchem.com/products/pazopanib.html

>  <CAS Number> (681)
444731-52-6

>  <ALogP> (681)
3.741

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5

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2

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5

>  <Name> (681)
Pazopanib.cdx

$$$$
aspirin.cdx
csChFnd80/09011709562D

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>  <Mol_ID> (682)
683

>  <Formula> (682)
C9H8O4

>  <MolWeight> (682)
180.15742

>  <Item Name> (682)
Aspirin (Acetylsalicylic acid)

>  <Catalog Number> (682)
S3017

>  <Synonyms> (682)
N/A

>  <Target> (682)
COX

>  <Form> (682)
Free Base

>  <URL> (682)
http://www.selleckchem.com/products/aspirin-acetylsalicylic-acid.html

>  <CAS Number> (682)
50-78-2

>  <ALogP> (682)
1.227

>  <HBA_Count> (682)
3

>  <HBD_Count> (682)
0

>  <Num_RotatableBonds> (682)
3

>  <Name> (682)
aspirin.cdx

$$$$
Niflumic acid.cdx
csChFnd80/09011709562D

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>  <Mol_ID> (683)
684

>  <Formula> (683)
C13H9F3N2O2

>  <MolWeight> (683)
282.2179696

>  <Item Name> (683)
Niflumic acid

>  <Catalog Number> (683)
S3018

>  <Synonyms> (683)
N/A

>  <Target> (683)
GABA Receptor

>  <Form> (683)
Free Base

>  <URL> (683)
http://www.selleckchem.com/products/niflumic-acid.html

>  <CAS Number> (683)
4394-00-7

>  <ALogP> (683)
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>  <HBA_Count> (683)
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>  <Name> (683)
Niflumic acid.cdx

$$$$
pim inhibitor I(SMI-4a).cdx
csChFnd80/09011709562D

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>  <Mol_ID> (684)
685

>  <Formula> (684)
C11H6F3NO2S

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>  <Item Name> (684)
SMI-4a

>  <Catalog Number> (684)
S8005

>  <Synonyms> (684)
N/A

>  <Target> (684)
Pim

>  <Form> (684)
Free Base

>  <URL> (684)
http://www.selleckchem.com/products/smi-4a.html

>  <CAS Number> (684)
438190-29-5

>  <ALogP> (684)
2.884

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2

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1

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2

>  <Name> (684)
pim inhibitor I(SMI-4a).cdx

$$$$
BIX01294 3HCl.cdx
csChFnd80/09011709562D

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686

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C28H41Cl3N6O2

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BIX01294

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S8006

>  <Synonyms> (685)
N/A

>  <Target> (685)
Methyltransferase

>  <Form> (685)
Trihydrochloride

>  <URL> (685)
http://www.selleckchem.com/products/bix-01294.html

>  <CAS Number> (685)
1392399-03-9

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5.246

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1

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BIX01294 3HCl.cdx

$$$$
VE-821.cdx
csChFnd80/09011709562D

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>  <Mol_ID> (686)
687

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C18H16N4O3S

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VE-821

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S8007

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N/A

>  <Target> (686)
ATM/ATR

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Free Base

>  <URL> (686)
http://www.selleckchem.com/products/ve-821.html

>  <CAS Number> (686)
1232410-49-9

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2.007

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5

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2

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4

>  <Name> (686)
VE-821.cdx

$$$$
AGENERASE (amprenavir).cdx
csChFnd80/09011709562D

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688

>  <Formula> (687)
C25H35N3O6S

>  <MolWeight> (687)
505.6269

>  <Item Name> (687)
Amprenavir (Agenerase)

>  <Catalog Number> (687)
S1639

>  <Synonyms> (687)
Agenerase

>  <Target> (687)
HIV Protease

>  <Form> (687)
Free Base

>  <URL> (687)
http://www.selleckchem.com/products/Amprenavir-(Agenerase).html

>  <CAS Number> (687)
161814-49-9

>  <ALogP> (687)
2.429

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5

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3

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12

>  <Name> (687)
AGENERASE (amprenavir).cdx

$$$$
PREZISTA (darunavir ethanolate).cdx
csChFnd80/09011709562D

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>  <Mol_ID> (688)
689

>  <Formula> (688)
C29H43N3O8S

>  <MolWeight> (688)
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>  <Item Name> (688)
Darunavir Ethanolate (Prezista)

>  <Catalog Number> (688)
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>  <Synonyms> (688)
Prezista, TMC114

>  <Target> (688)
HIV Protease

>  <Form> (688)
Ethanolate

>  <URL> (688)
http://www.selleckchem.com/products/Darunavir-Ethanolate(Prezista).html

>  <CAS Number> (688)
635728-49-3

>  <ALogP> (688)
2.622

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6

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12

>  <Name> (688)
PREZISTA (darunavir ethanolate).cdx

$$$$
GSK2636771.cdx
csChFnd80/09011709562D

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http://www.selleckchem.com/products/bay-11-7082-bay-11-7821.html

>  <CAS Number> (692)
19542-67-7

>  <ALogP> (692)
1.721

>  <HBA_Count> (692)
2

>  <HBD_Count> (692)
0

>  <Num_RotatableBonds> (692)
2

>  <Name> (692)
BAY 11-7082.cdx

$$$$
Apoptosis Activator II.cdx
csChFnd80/09011709562D

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 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 15 20  1  0  0  0  0
M  END
>  <Mol_ID> (693)
694

>  <Formula> (693)
C15H9Cl2NO2

>  <MolWeight> (693)
306.14346

>  <Item Name> (693)
Apoptosis Activator 2

>  <Catalog Number> (693)
S2927

>  <Synonyms> (693)
N/A

>  <Target> (693)
Caspase

>  <Form> (693)
Free Base

>  <URL> (693)
http://www.selleckchem.com/products/apoptosis-activator-2.html

>  <CAS Number> (693)
79183-19-0

>  <ALogP> (693)
3.788

>  <HBA_Count> (693)
2

>  <HBD_Count> (693)
0

>  <Num_RotatableBonds> (693)
2

>  <Name> (693)
Apoptosis Activator II.cdx

$$$$
GNF-2.cdx
csChFnd80/09011709562D

 27 29  0  0  0  0  0  0  0  0999 V2000
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    3.4927    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
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  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
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M  END
>  <Mol_ID> (694)
695

>  <Formula> (694)
C18H13F3N4O2

>  <MolWeight> (694)
374.3166296

>  <Item Name> (694)
GNF-2

>  <Catalog Number> (694)
S2899

>  <Synonyms> (694)
N/A

>  <Target> (694)
Bcr-Abl

>  <Form> (694)
Free Base

>  <URL> (694)
http://www.selleckchem.com/products/gnf-2.html

>  <CAS Number> (694)
778270-11-4

>  <ALogP> (694)
5.209

>  <HBA_Count> (694)
4

>  <HBD_Count> (694)
2

>  <Num_RotatableBonds> (694)
6

>  <Name> (694)
GNF-2.cdx

$$$$
PQ 401.cdx
csChFnd80/09011709562D

 24 26  0  0  0  0  0  0  0  0999 V2000
    6.0588    4.1953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    4.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
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  7  8  1  0  0  0  0
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 13 14  1  0  0  0  0
  5 14  2  0  0  0  0
  9 14  1  0  0  0  0
  6 15  1  0  0  0  0
  4  8  1  0  0  0  0
  1 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
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 21 16  1  0  0  0  0
 20 22  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (695)
696

>  <Formula> (695)
C18H16ClN3O2

>  <MolWeight> (695)
341.79154

>  <Item Name> (695)
PQ 401

>  <Catalog Number> (695)
S8003

>  <Synonyms> (695)
N/A

>  <Target> (695)
IGF-1R

>  <Form> (695)
Free Base

>  <URL> (695)
http://www.selleckchem.com/products/pq-401.html

>  <CAS Number> (695)
196868-63-0

>  <ALogP> (695)
3.639

>  <HBA_Count> (695)
3

>  <HBD_Count> (695)
2

>  <Num_RotatableBonds> (695)
3

>  <Name> (695)
PQ 401.cdx

$$$$
Tenovin-1.cdx
csChFnd80/09011709562D

 26 27  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  2  7  1  0  0  0  0
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 20 23  1  0  0  0  0
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 24 26  2  0  0  0  0
M  END
>  <Mol_ID> (696)
697

>  <Formula> (696)
C20H23N3O2S

>  <MolWeight> (696)
369.48052

>  <Item Name> (696)
Tenovin-1

>  <Catalog Number> (696)
S8000

>  <Synonyms> (696)
N/A

>  <Target> (696)
p53

>  <Form> (696)
Free Base

>  <URL> (696)
http://www.selleckchem.com/products/tenovin-1.html

>  <CAS Number> (696)
380315-80-0

>  <ALogP> (696)
4.287

>  <HBA_Count> (696)
2

>  <HBD_Count> (696)
3

>  <Num_RotatableBonds> (696)
6

>  <Name> (696)
Tenovin-1.cdx

$$$$
Pifithrin-¦Á.cdx
csChFnd80/09011709562D

 21 22  0  0  0  0  0  0  0  0999 V2000
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 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (697)
698

>  <Formula> (697)
C16H19BrN2OS

>  <MolWeight> (697)
367.30386

>  <Item Name> (697)
Pifithrin-¦Á (PFT¦Á) HBr

>  <Catalog Number> (697)
S2929

>  <Synonyms> (697)
N/A

>  <Target> (697)
p53

>  <Form> (697)
HBr

>  <URL> (697)
http://www.selleckchem.com/products/pifithrin-alpha.html

>  <CAS Number> (697)
63208-82-2

>  <ALogP> (697)
3.993

>  <HBA_Count> (697)
1

>  <HBD_Count> (697)
0

>  <Num_RotatableBonds> (697)
3

>  <Name> (697)
Pifithrin-¦Á.cdx

$$$$
CGS-21680 hydrochloride.cdx
csChFnd80/09011709562D

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M  END
>  <Mol_ID> (698)
699

>  <Formula> (698)
C23H30ClN7O6

>  <MolWeight> (698)
535.9806

>  <Item Name> (698)
CGS 21680 HCl

>  <Catalog Number> (698)
S2153

>  <Synonyms> (698)
N/A

>  <Target> (698)
5-alpha Reductase

>  <Form> (698)
Hydrochloride

>  <URL> (698)
http://www.selleckchem.com/products/CGS-21680-hydrochloride.html

>  <CAS Number> (698)
124431-80-7

>  <ALogP> (698)
0.911

>  <HBA_Count> (698)
6

>  <HBD_Count> (698)
5

>  <Num_RotatableBonds> (698)
10

>  <Name> (698)
CGS-21680 hydrochloride.cdx

$$$$
Epiandrosterone.cdx
csChFnd80/09011709562D

 25 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (699)
700

>  <Formula> (699)
C19H30O2

>  <MolWeight> (699)
290.4403

>  <Item Name> (699)
Epiandrosterone (3¦Â-androsterone)

>  <Catalog Number> (699)
S2832

>  <Synonyms> (699)
N/A

>  <Target> (699)
Estrogen/progestogen Receptor

>  <Form> (699)
Free Base

>  <URL> (699)
http://www.selleckchem.com/products/epiandrosterone-3beta-androsterone.html

>  <CAS Number> (699)
481-29-8

>  <ALogP> (699)
3.588

>  <HBA_Count> (699)
1

>  <HBD_Count> (699)
1

>  <Num_RotatableBonds> (699)
0

>  <Name> (699)
Epiandrosterone.cdx

$$$$
Arecoline hydrobromide.cdx
csChFnd80/09011709562D

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M  END
>  <Mol_ID> (700)
701

>  <Formula> (700)
C8H14BrNO2

>  <MolWeight> (700)
236.10626

>  <Item Name> (700)
Arecoline HBr

>  <Catalog Number> (700)
S2614

>  <Synonyms> (700)
N/A

>  <Target> (700)
AChR

>  <Form> (700)
HBr

>  <URL> (700)
http://www.selleckchem.com/products/arecoline.html

>  <CAS Number> (700)
300-08-3

>  <ALogP> (700)
1.234

>  <HBA_Count> (700)
2

>  <HBD_Count> (700)
0

>  <Num_RotatableBonds> (700)
2

>  <Name> (700)
Arecoline hydrobromide.cdx

$$$$
AG 18.cdx
csChFnd80/09011709562D

 14 14  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (701)
702

>  <Formula> (701)
C10H6N2O2

>  <MolWeight> (701)
186.16684

>  <Item Name> (701)
AG 18 (Tyrphostin 23)

>  <Catalog Number> (701)
S8009

>  <Synonyms> (701)
RG-50810

>  <Target> (701)
EGFR

>  <Form> (701)
Free Base

>  <URL> (701)
http://www.selleckchem.com/products/ag-18-tyrphostin-23.html

>  <CAS Number> (701)
118409-57-7

>  <ALogP> (701)
1.531

>  <HBA_Count> (701)
0

>  <HBD_Count> (701)
2

>  <Num_RotatableBonds> (701)
1

>  <Name> (701)
AG 18.cdx

$$$$
OSI-906.cdx
csChFnd80/09011709562D

 32 37  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (702)
703

>  <Formula> (702)
C26H23N5O

>  <MolWeight> (702)
421.49372

>  <Item Name> (702)
OSI-906 (Linsitinib)

>  <Catalog Number> (702)
S1091

>  <Synonyms> (702)
N/A

>  <Target> (702)
IGF-1R

>  <Form> (702)
Free Base

>  <URL> (702)
http://www.selleckchem.com/products/OSI-906.html

>  <CAS Number> (702)
867160-71-2

>  <ALogP> (702)
3.757

>  <HBA_Count> (702)
3

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1

>  <Num_RotatableBonds> (702)
3

>  <Name> (702)
OSI-906.cdx

$$$$
aicar.cdx
csChFnd80/09011709562D

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>  <Mol_ID> (703)
704

>  <Formula> (703)
C9H14N4O5

>  <MolWeight> (703)
258.23126

>  <Item Name> (703)
AICAR (Acadesine)

>  <Catalog Number> (703)
S1802

>  <Synonyms> (703)
AICAR, AICA-riboside

>  <Target> (703)
AMPK

>  <Form> (703)
Free Base

>  <URL> (703)
http://www.selleckchem.com/products/Acadesine.html

>  <CAS Number> (703)
2627-69-2

>  <ALogP> (703)
-2.913

>  <HBA_Count> (703)
3

>  <HBD_Count> (703)
5

>  <Num_RotatableBonds> (703)
3

>  <Name> (703)
aicar.cdx

$$$$

csChFnd80/09011709562D

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>  <Mol_ID> (704)
705

>  <Formula> (704)
C24H22F3N5O5

>  <MolWeight> (704)
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>  <Item Name> (704)
CEP-32496

>  <Catalog Number> (704)
S8015

>  <Synonyms> (704)
N/A

>  <Target> (704)
Raf

>  <Form> (704)
Free Base

>  <URL> (704)
http://www.selleckchem.com/products/cep-32496.html

>  <CAS Number> (704)
1188910-76-0

>  <ALogP> (704)
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8

>  <HBD_Count> (704)
2

>  <Num_RotatableBonds> (704)
8

$$$$
Cobicistat (GS-9350).cdx
csChFnd80/09011709562D

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>  <Mol_ID> (705)
706

>  <Formula> (705)
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>  <MolWeight> (705)
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>  <Item Name> (705)
Cobicistat (GS-9350)

>  <Catalog Number> (705)
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>  <Synonyms> (705)
N/A

>  <Target> (705)
P450 (e.g. CYP17)

>  <Form> (705)
Free Base

>  <URL> (705)
http://www.selleckchem.com/products/cobicistat-gs-9350.html

>  <CAS Number> (705)
1004316-88-4

>  <ALogP> (705)
4.765

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20

>  <Name> (705)
Cobicistat (GS-9350).cdx

$$$$
GW 5074.cdx
csChFnd80/09011709562D

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707

>  <Formula> (706)
C15H8Br2INO2

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520.94199

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GW5074

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S2872

>  <Synonyms> (706)
N/A

>  <Target> (706)
Raf

>  <Form> (706)
Free Base

>  <URL> (706)
http://www.selleckchem.com/products/gw5074.html

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220904-83-6

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>  <Name> (706)
GW 5074.cdx

$$$$
GW 9508.cdx
csChFnd80/09011709562D

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>  <Mol_ID> (707)
708

>  <Formula> (707)
C22H21NO3

>  <MolWeight> (707)
347.40704

>  <Item Name> (707)
GW9508

>  <Catalog Number> (707)
S8014

>  <Synonyms> (707)
N/A

>  <Target> (707)
GPR

>  <Form> (707)
Free Base

>  <URL> (707)
http://www.selleckchem.com/products/gw9508.html

>  <CAS Number> (707)
885101-89-3

>  <ALogP> (707)
4.903

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2

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1

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8

>  <Name> (707)
GW 9508.cdx

$$$$
TAK-438.cdx
csChFnd80/09011709562D

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>  <Mol_ID> (708)
709

>  <Formula> (708)
C21H20FN3O6S

>  <MolWeight> (708)
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>  <Item Name> (708)
Vonoprazan Fumarate (TAK-438)

>  <Catalog Number> (708)
S8016

>  <Synonyms> (708)
N/A

>  <Target> (708)
Potassium Channel

>  <Form> (708)
Fumarate

>  <URL> (708)
http://www.selleckchem.com/products/tak-438.html

>  <CAS Number> (708)
1260141-27-2

>  <ALogP> (708)
0.017

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5

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1

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7

>  <Name> (708)
TAK-438.cdx

$$$$
Pergolide mesylate salt.cdx
csChFnd80/09011709562D

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>  <Mol_ID> (709)
710

>  <Formula> (709)
C20H30N2O3S2

>  <MolWeight> (709)
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>  <Item Name> (709)
Pergolide mesylate

>  <Catalog Number> (709)
S4000

>  <Synonyms> (709)
N/A

>  <Target> (709)
Dopamine Receptor

>  <Form> (709)
Mesylate

>  <URL> (709)
http://www.selleckchem.com/products/Pergolide-mesylate.html

>  <CAS Number> (709)
66104-23-2

>  <ALogP> (709)
3.696

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0

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1

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>  <Name> (709)
Pergolide mesylate salt.cdx

$$$$
AP26113.cdx
csChFnd80/09011709562D

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5-HT Receptor

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M  END
>  <Mol_ID> (714)
715

>  <Formula> (714)
C16H14N2O2

>  <MolWeight> (714)
266.29456

>  <Item Name> (714)
Tyrphostin AG 1296 (AG 1296)

>  <Catalog Number> (714)
S8024

>  <Synonyms> (714)
N/A

>  <Target> (714)
PDGFR

>  <Form> (714)
Free Base

>  <URL> (714)
http://www.selleckchem.com/products/tyrphostin-ag-1296-ag-1296.html

>  <CAS Number> (714)
146535-11-7

>  <ALogP> (714)
3.208

>  <HBA_Count> (714)
4

>  <HBD_Count> (714)
0

>  <Num_RotatableBonds> (714)
3

>  <Name> (714)
AG-1296.cdx

$$$$
flt-3 inhibitor I(TCS 359).cdx
csChFnd80/09011709562D

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>  <Mol_ID> (715)
716

>  <Formula> (715)
C18H20N2O4S

>  <MolWeight> (715)
360.4274

>  <Item Name> (715)
TCS 359

>  <Catalog Number> (715)
S8023

>  <Synonyms> (715)
N/A

>  <Target> (715)
FLT3

>  <Form> (715)
Free Base

>  <URL> (715)
http://www.selleckchem.com/products/tcs-359.html

>  <CAS Number> (715)
301305-73-7

>  <ALogP> (715)
2.753

>  <HBA_Count> (715)
4

>  <HBD_Count> (715)
2

>  <Num_RotatableBonds> (715)
5

>  <Name> (715)
flt-3 inhibitor I(TCS 359).cdx

$$$$
Cabozantinib£¨XL-184) malate.cdx
csChFnd80/09011709562D

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M  END
>  <Mol_ID> (716)
717

>  <Formula> (716)
C32H30FN3O10

>  <MolWeight> (716)
635.5931032

>  <Item Name> (716)
Cabozantinib malate

>  <Catalog Number> (716)
S4001

>  <Synonyms> (716)
N/A

>  <Target> (716)
VEGFR

>  <Form> (716)
Malate

>  <URL> (716)
http://www.selleckchem.com/products/cabozantinib-malate.html

>  <CAS Number> (716)
1140909-48-3

>  <ALogP> (716)
3.331

>  <HBA_Count> (716)
8

>  <HBD_Count> (716)
3

>  <Num_RotatableBonds> (716)
11

>  <Name> (716)
Cabozantinib£¨XL-184) malate.cdx

$$$$
PF-04708671.cdx
csChFnd80/09011709562D

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M  END
>  <Mol_ID> (717)
718

>  <Formula> (717)
C19H21F3N6

>  <MolWeight> (717)
390.4054496

>  <Item Name> (717)
PF-4708671

>  <Catalog Number> (717)
S2163

>  <Synonyms> (717)
PF-04708671

>  <Target> (717)
S6 Kinase

>  <Form> (717)
Free Base

>  <URL> (717)
http://www.selleckchem.com/products/pf-4708671.html

>  <CAS Number> (717)
1255517-76-0

>  <ALogP> (717)
3.886

>  <HBA_Count> (717)
3

>  <HBD_Count> (717)
1

>  <Num_RotatableBonds> (717)
5

>  <Name> (717)
PF-04708671.cdx

$$$$
PF-04981517.cdx
csChFnd80/09011709562D

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C26H32N8

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PF-04981517

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P450

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Free Base

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http://www.selleckchem.com/products/pf-4981517.html

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1390637-82-7

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4.659

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>  <Name> (718)
PF-04981517.cdx

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PF-04171426.cdx
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720

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C15H24N4O4

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UK-383367

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Procollagen C Proteinase

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Free Base

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http://www.selleckchem.com/products/uk-383367.html

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348622-88-8

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1.731

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PF-04171426.cdx

$$$$
PF-05208749.cdx
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721

>  <Formula> (720)
C30H35ClN2O3

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>  <Item Name> (720)
Bazedoxifene HCl

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S2128

>  <Synonyms> (720)
PF-05208749 HCl

>  <Target> (720)
Estrogen/progestin receptor

>  <Form> (720)
Hydrochloride

>  <URL> (720)
http://www.selleckchem.com/products/bazedoxifene-hcl.html

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198480-56-7

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PF-05208749.cdx

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Epigenetic Reader Domain

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>  <Name> (721)
PF-06405761.cdx

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COX

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99464-64-9

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Mirabegron.cdx
csChFnd80/09011709562D

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Adrenergic Receptor

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Rac

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NSC23766.cdx

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csChFnd80/09011709562D

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N-Methyl-D-aspartic acid£¨NMDA£©.cdx

$$$$
procaine hydrochloride.cdx
csChFnd80/09011709562D

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733

>  <Formula> (732)
C13H21ClN2O2

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Procaine (Novocaine) HCl

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S4023

>  <Synonyms> (732)
N/A

>  <Target> (732)
Sodium Channel

>  <Form> (732)
HCl

>  <URL> (732)
http://www.selleckchem.com/products/procaine-novocaine-hcl.html

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51-05-8

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procaine hydrochloride.cdx

$$$$
Tolcapone.cdx
csChFnd80/09011709562D

 20 21  0  0  0  0  0  0  0  0999 V2000
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734

>  <Formula> (733)
C14H11NO5

>  <MolWeight> (733)
273.24084

>  <Item Name> (733)
Tolcapone

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S4021

>  <Synonyms> (733)
N/A

>  <Target> (733)
Transferase

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Free Base

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http://www.selleckchem.com/products/tolcapone.html

>  <CAS Number> (733)
134308-13-7

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Tolcapone.cdx

$$$$
JNK-IN-8.cdx
csChFnd80/09011709562D

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735

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C29H29N7O2

>  <MolWeight> (734)
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S4901

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>  <Target> (734)
Free Base

>  <Form> (734)
Free Base

>  <URL> (734)
http://www.selleckchem.com/products/jnk-in-8.html

>  <CAS Number> (734)
1410880-22-6

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JNK-IN-8.cdx

$$$$
methazolamide.cdx
csChFnd80/09011709562D

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Carbonic Anhydrase

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Free Base

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554-57-4

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methazolamide.cdx

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QNZ.cdx
csChFnd80/09011709562D

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>  <Item Name> (736)
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NF-¦ÊB

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csChFnd80/09011709562D

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Topoisomerase

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COX

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Free Base

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42924-53-8

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Nabumetone.cdx

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csChFnd80/09011709562D

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>  <Formula> (744)
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>  <MolWeight> (744)
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N/A

>  <Target> (744)
Proteasome

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Free Base

>  <URL> (744)
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>  <CAS Number> (744)
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8

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>  <Name> (744)
Oprozomib (ONX 0912).cdx

$$$$
VX661.cdx
csChFnd80/09011709562D

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>  <Mol_ID> (745)
746

>  <Formula> (745)
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>  <Item Name> (745)
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>  <Catalog Number> (745)
S7059

>  <Synonyms> (745)
N/A

>  <Target> (745)
CFTR

>  <Form> (745)
Free Base

>  <URL> (745)
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>  <CAS Number> (745)
1152311-62-0

>  <ALogP> (745)
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4

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8

>  <Name> (745)
VX661.cdx

$$$$
Empagliflozin (BI10773).cdx
csChFnd80/09011709562D

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>  <Mol_ID> (746)
747

>  <Formula> (746)
C23H27ClO7

>  <MolWeight> (746)
450.90928

>  <Item Name> (746)
Empagliflozin (BI10773)

>  <Catalog Number> (746)
S8022

>  <Synonyms> (746)
N/A

>  <Target> (746)
SGLT

>  <Form> (746)
Free Base

>  <URL> (746)
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>  <CAS Number> (746)
864070-44-0

>  <ALogP> (746)
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Empagliflozin (BI10773).cdx

$$$$
Tetrahydrozoline hydrochloride.cdx
csChFnd80/09011709562D

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>  <Mol_ID> (747)
748

>  <Formula> (747)
C13H17ClN2

>  <MolWeight> (747)
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>  <Item Name> (747)
Tetrahydrozoline HCl

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S4043

>  <Synonyms> (747)
N/A

>  <Target> (747)
Adrenergic Receptor

>  <Form> (747)
hydrochloride

>  <URL> (747)
http://www.selleckchem.com/products/tetrahydrozoline-hcl.html

>  <CAS Number> (747)
522-48-5

>  <ALogP> (747)
2.567

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1

>  <Name> (747)
Tetrahydrozoline hydrochloride.cdx

$$$$
Dibucaine HCL.cdx
csChFnd80/09011709562D

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    6.0810    3.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9080    7.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7069    5.3298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9307    3.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3136    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
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  7 10  1  0  0  0  0
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 10 14  1  0  0  0  0
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 18 20  1  0  0  0  0
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 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (748)
749

>  <Formula> (748)
C20H30ClN3O2

>  <MolWeight> (748)
379.9241

>  <Item Name> (748)
Dibucaine (Cinchocaine) HCl

>  <Catalog Number> (748)
S4038

>  <Synonyms> (748)
N/A

>  <Target> (748)
Sodium Channel

>  <Form> (748)
hydrochloride

>  <URL> (748)
http://www.selleckchem.com/products/dibucaine-cinchocaine-hcl.html

>  <CAS Number> (748)
61-12-1

>  <ALogP> (748)
4.294

>  <HBA_Count> (748)
3

>  <HBD_Count> (748)
1

>  <Num_RotatableBonds> (748)
10

>  <Name> (748)
Dibucaine HCL.cdx

$$$$
Diphemanil methylsulfate.cdx
csChFnd80/09011709562D

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    6.3913    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3913    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6037    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
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  2  6  1  0  0  0  0
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 15 19  1  0  0  0  0
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 17 20  1  0  0  0  0
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 23 27  1  0  0  0  0
M  CFW   0 B_NG_STER 2
M  END
>  <Mol_ID> (749)
750

>  <Formula> (749)
C21H27NO4S

>  <MolWeight> (749)
389.50838

>  <Item Name> (749)
Diphemanil Methylsulfate

>  <Catalog Number> (749)
S4034

>  <Synonyms> (749)
N/A

>  <Target> (749)
AChR

>  <Form> (749)
Methylsulfate

>  <URL> (749)
http://www.selleckchem.com/products/diphemanil-methylsulfate.html

>  <CAS Number> (749)
62-97-5

>  <ALogP> (749)
0.038

>  <HBA_Count> (749)
1

>  <HBD_Count> (749)
0

>  <Num_RotatableBonds> (749)
3

>  <Name> (749)
Diphemanil methylsulfate.cdx

$$$$
(+)-JQ1.cdx
csChFnd80/09011709562D

 31 34  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
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  3  6  1  0  0  0  0
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 10  4  1  0  0  0  0
  2 11  1  0  0  0  0
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 14  7  1  0  0  0  0
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 10 24  1  6  0  0  0
M  END
>  <Mol_ID> (750)
751

>  <Formula> (750)
C23H25ClN4O2S

>  <MolWeight> (750)
456.9882

>  <Item Name> (750)
(+)-JQ1

>  <Catalog Number> (750)
S7110

>  <Synonyms> (750)
N/A

>  <Target> (750)
BET

>  <Form> (750)
Free Base

>  <URL> (750)
http://www.selleckchem.com/products/jq1.html

>  <CAS Number> (750)
1268524-70-4

>  <ALogP> (750)
4.953

>  <HBA_Count> (750)
5

>  <HBD_Count> (750)
0

>  <Num_RotatableBonds> (750)
5

>  <Name> (750)
(+)-JQ1.cdx

$$$$
Desvenlafaxine.cdx
csChFnd80/09011709562D

 19 20  0  0  0  0  0  0  0  0999 V2000
    6.5464    3.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  8  1  0  0  0  0
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 18 10  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (751)
752

>  <Formula> (751)
C16H25NO2

>  <MolWeight> (751)
263.3752

>  <Item Name> (751)
Desvenlafaxine

>  <Catalog Number> (751)
S4113

>  <Synonyms> (751)
O-desmethylvenlafaxine

>  <Target> (751)
5-HT Receptor

>  <Form> (751)
Free Base

>  <URL> (751)
http://www.selleckchem.com/products/desvenlafaxine.html

>  <CAS Number> (751)
93413-62-8

>  <ALogP> (751)
2.796

>  <HBA_Count> (751)
0

>  <HBD_Count> (751)
1

>  <Num_RotatableBonds> (751)
4

>  <Name> (751)
Desvenlafaxine.cdx

$$$$
Desvenlafaxine succinate.cdx
csChFnd80/09011709562D

 27 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (752)
753

>  <Formula> (752)
C20H31NO6

>  <MolWeight> (752)
381.46324

>  <Item Name> (752)
Desvenlafaxine Succinate

>  <Catalog Number> (752)
S4112

>  <Synonyms> (752)
N/A

>  <Target> (752)
5-HT Receptor

>  <Form> (752)
Succinate

>  <URL> (752)
http://www.selleckchem.com/products/desvenlafaxine-succinate.html

>  <CAS Number> (752)
386750-22-7

>  <ALogP> (752)
-0.598

>  <HBA_Count> (752)
2

>  <HBD_Count> (752)
1

>  <Num_RotatableBonds> (752)
7

>  <Name> (752)
Desvenlafaxine succinate.cdx

$$$$
Estradiol benzoate.cdx
csChFnd80/09011709562D

 31 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (753)
754

>  <Formula> (753)
C25H28O3

>  <MolWeight> (753)
376.48802

>  <Item Name> (753)
Estradiol Benzoate

>  <Catalog Number> (753)
S4110

>  <Synonyms> (753)
N/A

>  <Target> (753)
Estrogen/progestogen Receptor

>  <Form> (753)
Free Base

>  <URL> (753)
http://www.selleckchem.com/products/estradiol-benzoate.html

>  <CAS Number> (753)
50-50-0

>  <ALogP> (753)
5.512

>  <HBA_Count> (753)
2

>  <HBD_Count> (753)
1

>  <Num_RotatableBonds> (753)
3

>  <Name> (753)
Estradiol benzoate.cdx

$$$$
GSK J4 HCL.cdx
csChFnd80/09011709562D

 32 34  0  0  0  0  0  0  0  0999 V2000
    3.9570    4.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (754)
755

>  <Formula> (754)
C24H28ClN5O2

>  <MolWeight> (754)
453.96442

>  <Item Name> (754)
GSK J4 HCl

>  <Catalog Number> (754)
S7070

>  <Synonyms> (754)
N/A

>  <Target> (754)
Histone Demethylase

>  <Form> (754)
Hydrochloride

>  <URL> (754)
http://www.selleckchem.com/products/gsk-j4-hcl.html

>  <CAS Number> (754)
1373423-53-0(free base)

>  <ALogP> (754)
4.663

>  <HBA_Count> (754)
5

>  <HBD_Count> (754)
1

>  <Num_RotatableBonds> (754)
8

>  <Name> (754)
GSK J4 HCL.cdx

$$$$
STATTIC.cdx
csChFnd80/09011709562D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4207    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (755)
756

>  <Formula> (755)
C8H5NO4S

>  <MolWeight> (755)
211.1946

>  <Item Name> (755)
Stattic

>  <Catalog Number> (755)
S7024

>  <Synonyms> (755)
N/A

>  <Target> (755)
STAT

>  <Form> (755)
Free Base

>  <URL> (755)
http://www.selleckchem.com/products/stattic.html

>  <CAS Number> (755)
19983-44-9

>  <ALogP> (755)
0.939

>  <HBA_Count> (755)
2

>  <HBD_Count> (755)
0

>  <Num_RotatableBonds> (755)
1

>  <Name> (755)
STATTIC.cdx

$$$$
Tariquidar.cdx
csChFnd80/09011709562D

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M  END
>  <Mol_ID> (756)
757

>  <Formula> (756)
C38H38N4O6

>  <MolWeight> (756)
646.73152

>  <Item Name> (756)
Tariquidar

>  <Catalog Number> (756)
S8028

>  <Synonyms> (756)
N/A

>  <Target> (756)
P-gp

>  <Form> (756)
Free Base

>  <URL> (756)
http://www.selleckchem.com/products/tariquidar.html

>  <CAS Number> (756)
206873-63-4

>  <ALogP> (756)
5.573

>  <HBA_Count> (756)
7

>  <HBD_Count> (756)
2

>  <Num_RotatableBonds> (756)
11

>  <Name> (756)
Tariquidar.cdx

$$$$
WY 14643.cdx
csChFnd80/09011709562D

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M  END
>  <Mol_ID> (757)
758

>  <Formula> (757)
C14H14ClN3O2S

>  <MolWeight> (757)
323.79786

>  <Item Name> (757)
WY 14643 (Pirinixic Acid)

>  <Catalog Number> (757)
S8029

>  <Synonyms> (757)
N/A

>  <Target> (757)
PPAR

>  <Form> (757)
Free Base

>  <URL> (757)
http://www.selleckchem.com/products/wy-14643-pirinixic-acid.html

>  <CAS Number> (757)
50892-23-4

>  <ALogP> (757)
4.53

>  <HBA_Count> (757)
3

>  <HBD_Count> (757)
1

>  <Num_RotatableBonds> (757)
5

>  <Name> (757)
WY 14643.cdx

$$$$
Tubastatin A hydrochloride.cdx
csChFnd80/09011709562D

 25 28  0  0  0  0  0  0  0  0999 V2000
    3.6247    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (758)
759

>  <Formula> (758)
C20H21N3O2

>  <MolWeight> (758)
335.39964

>  <Item Name> (758)
Tubastatin A

>  <Catalog Number> (758)
S8049

>  <Synonyms> (758)
N/A

>  <Target> (758)
HDAC

>  <Form> (758)
Free Base

>  <URL> (758)
http://www.selleckchem.com/products/tubastatin-a.html

>  <CAS Number> (758)
1252003-15-8

>  <ALogP> (758)
3.081

>  <HBA_Count> (758)
1

>  <HBD_Count> (758)
1

>  <Num_RotatableBonds> (758)
3

>  <Name> (758)
Tubastatin A hydrochloride.cdx

$$$$
Aminosalicylate sodium.cdx
csChFnd80/09011709562D

 12 11  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (759)
760

>  <Formula> (759)
C7H6NNaO3

>  <MolWeight> (759)
175.11721

>  <Item Name> (759)
Sodium 4-Aminosalicylate

>  <Catalog Number> (759)
S4073

>  <Synonyms> (759)
PAS Sodium

>  <Target> (759)
NF-¦ÊB

>  <Form> (759)
Sodium Salt

>  <URL> (759)
http://www.selleckchem.com/products/aminosalicylate-sodium.html

>  <CAS Number> (759)
133-10-8

>  <ALogP> (759)
-1.003

>  <HBA_Count> (759)
0

>  <HBD_Count> (759)
2

>  <Num_RotatableBonds> (759)
1

>  <Name> (759)
Aminosalicylate sodium.cdx

$$$$

csChFnd80/09011709562D

 22 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (760)
761

>  <Formula> (760)
C16H14N2O3S

>  <MolWeight> (760)
314.35896

>  <Item Name> (760)
Valdecoxib

>  <Catalog Number> (760)
S4049

>  <Synonyms> (760)
SC-65872, YM-974

>  <Target> (760)
COX

>  <Form> (760)
Free Base

>  <URL> (760)
http://www.selleckchem.com/products/valdecoxib.html

>  <CAS Number> (760)
181695-72-7

>  <ALogP> (760)
2.6

>  <HBA_Count> (760)
4

>  <HBD_Count> (760)
1

>  <Num_RotatableBonds> (760)
3

$$$$
Decamethonium bromide.cdx
csChFnd80/09011709562D

 20 17  0  0  0  0  0  0  0  0999 V2000
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   15.4491    2.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4259    0.2090    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
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M  END
>  <Mol_ID> (761)
762

>  <Formula> (761)
C16H38Br2N2

>  <MolWeight> (761)
418.29432

>  <Item Name> (761)
Decamethonium Bromide

>  <Catalog Number> (761)
S4072

>  <Synonyms> (761)
Syncurine

>  <Target> (761)
AChR

>  <Form> (761)
Bromide

>  <URL> (761)
http://www.selleckchem.com/products/decamethonium-bromide.html

>  <CAS Number> (761)
541-22-0

>  <ALogP> (761)
-3.707

>  <HBA_Count> (761)
0

>  <HBD_Count> (761)
0

>  <Num_RotatableBonds> (761)
11

>  <Name> (761)
Decamethonium bromide.cdx

$$$$
Estradiol cypionate.cdx
csChFnd80/09011709562D

 32 36  0  0  0  0  0  0  0  0999 V2000
    1.2060    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (762)
763

>  <Formula> (762)
C26H36O3

>  <MolWeight> (762)
396.56224

>  <Item Name> (762)
Estradiol Cypionate

>  <Catalog Number> (762)
S4046

>  <Synonyms> (762)
N/A

>  <Target> (762)
Estrogen/progestogen Receptor

>  <Form> (762)
Free Base

>  <URL> (762)
http://www.selleckchem.com/products/estradiol-cypionate.html

>  <CAS Number> (762)
313-06-4

>  <ALogP> (762)
6.589

>  <HBA_Count> (762)
2

>  <HBD_Count> (762)
1

>  <Num_RotatableBonds> (762)
5

>  <Name> (762)
Estradiol cypionate.cdx

$$$$
Mefenamic acid.cdx
csChFnd80/09011709562D

 18 19  0  0  0  0  0  0  0  0999 V2000
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    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (763)
764

>  <Formula> (763)
C15H15NO2

>  <MolWeight> (763)
241.2851

>  <Item Name> (763)
Mefenamic Acid

>  <Catalog Number> (763)
S4078

>  <Synonyms> (763)
N/A

>  <Target> (763)
COX

>  <Form> (763)
Free Base

>  <URL> (763)
http://www.selleckchem.com/products/mefenamic-acid.html

>  <CAS Number> (763)
61-68-7

>  <ALogP> (763)
3.982

>  <HBA_Count> (763)
1

>  <HBD_Count> (763)
1

>  <Num_RotatableBonds> (763)
3

>  <Name> (763)
Mefenamic acid.cdx

$$$$
Propranolol HCl.cdx
csChFnd80/09011709562D

 20 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (764)
765

>  <Formula> (764)
C16H22ClNO2

>  <MolWeight> (764)
295.80438

>  <Item Name> (764)
Propranolol HCl

>  <Catalog Number> (764)
S4076

>  <Synonyms> (764)
N/A

>  <Target> (764)
Adrenergic Receptor

>  <Form> (764)
Hydrochloride

>  <URL> (764)
http://www.selleckchem.com/products/propranolol-hcl.html

>  <CAS Number> (764)
318-98-9

>  <ALogP> (764)
2.922

>  <HBA_Count> (764)
1

>  <HBD_Count> (764)
2

>  <Num_RotatableBonds> (764)
6

>  <Name> (764)
Propranolol HCl.cdx

$$$$
Escitalopram oxalate.cdx
csChFnd80/09011709562D

 30 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (765)
766

>  <Formula> (765)
C22H23FN2O5

>  <MolWeight> (765)
414.4268232

>  <Item Name> (765)
Escitalopram Oxalate

>  <Catalog Number> (765)
S4064

>  <Synonyms> (765)
S-(+)-Citalopram Oxalate

>  <Target> (765)
5-HT Receptor

>  <Form> (765)
Oxalate

>  <URL> (765)
http://www.selleckchem.com/products/escitalopram-oxalate.html

>  <CAS Number> (765)
219861-08-2

>  <ALogP> (765)
0.257

>  <HBA_Count> (765)
3

>  <HBD_Count> (765)
0

>  <Num_RotatableBonds> (765)
6

>  <Name> (765)
Escitalopram oxalate.cdx

$$$$
Guanabenz acetate.cdx
csChFnd80/09011709562D

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (766)
767

>  <Formula> (766)
C10H12Cl2N4O2

>  <MolWeight> (766)
291.13388

>  <Item Name> (766)
Guanabenz (WY-8678) Acetate

>  <Catalog Number> (766)
S4065

>  <Synonyms> (766)
N/A

>  <Target> (766)
Adrenergic Receptor

>  <Form> (766)
Acetate

>  <URL> (766)
http://www.selleckchem.com/products/guanabenz-wy-8678-acetate.html

>  <CAS Number> (766)
23256-50-0

>  <ALogP> (766)
1.987

>  <HBA_Count> (766)
2

>  <HBD_Count> (766)
2

>  <Num_RotatableBonds> (766)
3

>  <Name> (766)
Guanabenz acetate.cdx

$$$$
GW2580.cdx
csChFnd80/09011709562D

 27 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (767)
768

>  <Formula> (767)
C20H22N4O3

>  <MolWeight> (767)
366.41368

>  <Item Name> (767)
GW2580

>  <Catalog Number> (767)
S8042

>  <Synonyms> (767)
N/A

>  <Target> (767)
CSF-1R

>  <Form> (767)
Free Base

>  <URL> (767)
http://www.selleckchem.com/products/gw2580.html

>  <CAS Number> (767)
870483-87-7

>  <ALogP> (767)
3.127

>  <HBA_Count> (767)
5

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2

>  <Num_RotatableBonds> (767)
7

>  <Name> (767)
GW2580.cdx

$$$$
OCUSULF-10 (sulfacetamide sodium).cdx
csChFnd80/09011709562D

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M  END
>  <Mol_ID> (768)
769

>  <Formula> (768)
C8H9N2NaO3S

>  <MolWeight> (768)
236.22343

>  <Item Name> (768)
Sulfacetamide Sodium

>  <Catalog Number> (768)
S4081

>  <Synonyms> (768)
N/A

>  <Target> (768)
Autophagy

>  <Form> (768)
Sodium Salt

>  <URL> (768)
http://www.selleckchem.com/products/sulfacetamide-sodium.html

>  <CAS Number> (768)
127-56-0

>  <ALogP> (768)
-0.118

>  <HBA_Count> (768)
3

>  <HBD_Count> (768)
1

>  <Num_RotatableBonds> (768)
2

>  <Name> (768)
OCUSULF-10 (sulfacetamide sodium).cdx

$$$$
DYRENIUM (triamterene).cdx
csChFnd80/09011709562D

 19 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (769)
770

>  <Formula> (769)
C12H11N7

>  <MolWeight> (769)
253.26264

>  <Item Name> (769)
Triamterene

>  <Catalog Number> (769)
S4080

>  <Synonyms> (769)
N/A

>  <Target> (769)
Sodium Channel

>  <Form> (769)
Free Base

>  <URL> (769)
http://www.selleckchem.com/products/triamterene.html

>  <CAS Number> (769)
396-01-0

>  <ALogP> (769)
1.017

>  <HBA_Count> (769)
4

>  <HBD_Count> (769)
3

>  <Num_RotatableBonds> (769)
1

>  <Name> (769)
DYRENIUM (triamterene).cdx

$$$$
Aclidinium bromide.cdx
csChFnd80/09011709562D

 35 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (770)
771

>  <Formula> (770)
C26H30BrNO4S2

>  <MolWeight> (770)
564.5547

>  <Item Name> (770)
Aclidinium Bromide

>  <Catalog Number> (770)
S4031

>  <Synonyms> (770)
N/A

>  <Target> (770)
AChR

>  <Form> (770)
quaternary-N bromide salt

>  <URL> (770)
http://www.selleckchem.com/products/aclidinium-bromide.html

>  <CAS Number> (770)
320345-99-1

>  <ALogP> (770)
0.979

>  <HBA_Count> (770)
3

>  <HBD_Count> (770)
0

>  <Num_RotatableBonds> (770)
10

>  <Name> (770)
Aclidinium bromide.cdx

$$$$
Butein.cdx
csChFnd80/09011709562D

 20 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (771)
772

>  <Formula> (771)
C15H12O5

>  <MolWeight> (771)
272.25278

>  <Item Name> (771)
Butein

>  <Catalog Number> (771)
S8036

>  <Synonyms> (771)
N/A

>  <Target> (771)
EGFR

>  <Form> (771)
Free Base

>  <URL> (771)
https://www.selleckchem.com/products/butein.html

>  <CAS Number> (771)
487-52-5

>  <ALogP> (771)
2.734

>  <HBA_Count> (771)
1

>  <HBD_Count> (771)
4

>  <Num_RotatableBonds> (771)
3

>  <Name> (771)
Butein.cdx

$$$$
Histamine dihydrochloride.cdx
csChFnd80/09011709562D

 10  8  0  0  0  0  0  0  0  0999 V2000
    5.9466    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7342    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0929    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2256    2.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5217    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4623    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1623    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3093    2.3834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    6.5012    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5012    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (772)
773

>  <Formula> (772)
C5H11Cl2N3

>  <MolWeight> (772)
184.06694

>  <Item Name> (772)
Histamine 2HCl

>  <Catalog Number> (772)
S4118

>  <Synonyms> (772)
N/A

>  <Target> (772)
Histamine Receptor

>  <Form> (772)
Dihydrochloride

>  <URL> (772)
https://www.selleckchem.com/products/histamine-2hcl.html

>  <CAS Number> (772)
56-92-8

>  <ALogP> (772)
0.05

>  <HBA_Count> (772)
1

>  <HBD_Count> (772)
2

>  <Num_RotatableBonds> (772)
2

>  <Name> (772)
Histamine dihydrochloride.cdx

$$$$
Levodropropizine.cdx
csChFnd80/09011709562D

 17 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4744    2.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 15  1  1  0  0  0
M  END
>  <Mol_ID> (773)
774

>  <Formula> (773)
C13H20N2O2

>  <MolWeight> (773)
236.3101

>  <Item Name> (773)
Levodropropizine

>  <Catalog Number> (773)
S4131

>  <Synonyms> (773)
N/A

>  <Target> (773)
Histamine Receptor

>  <Form> (773)
Free Base

>  <URL> (773)
https://www.selleckchem.com/products/levodropropizine.html

>  <CAS Number> (773)
99291-25-5

>  <ALogP> (773)
0.899

>  <HBA_Count> (773)
0

>  <HBD_Count> (773)
2

>  <Num_RotatableBonds> (773)
4

>  <Name> (773)
Levodropropizine.cdx

$$$$
Pefloxacin mesylate dihydrate.cdx
csChFnd80/09011709562D

 31 30  0  0  0  0  0  0  0  0999 V2000
    7.2652    4.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2652    5.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4634    3.3661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    3.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4634    6.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    6.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6725    4.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4634    1.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8363    4.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6725    5.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4634    7.5841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8363    5.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2380    1.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6271    3.3661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8927    6.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6271    6.1945    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6271    1.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4073    4.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1071    5.4941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8927    7.5841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4073    1.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1927    3.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1927    1.9600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5464    1.3734    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.9248    1.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1676    1.3734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5464    2.7520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5464    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6999    9.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2999    9.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 12  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 25 29  2  0  0  0  0
M  END
>  <Mol_ID> (774)
775

>  <Formula> (774)
C18H28FN3O8S

>  <MolWeight> (774)
465.4936232

>  <Item Name> (774)
Pefloxacin Mesylate Dihydrate

>  <Catalog Number> (774)
S4119

>  <Synonyms> (774)
N/A

>  <Target> (774)
Topoisomerase

>  <Form> (774)
Mesylate Dihydrate

>  <URL> (774)
https://www.selleckchem.com/products/pefloxacin-mesylate-dihydrate.html

>  <CAS Number> (774)
149676-40-4

>  <ALogP> (774)
-2.033

>  <HBA_Count> (774)
2

>  <HBD_Count> (774)
0

>  <Num_RotatableBonds> (774)
3

>  <Name> (774)
Pefloxacin mesylate dihydrate.cdx

$$$$
sodium phenylbutyrate.cdx
csChFnd80/09011709562D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  2  0  0  0  0
  4  6  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (775)
776

>  <Formula> (775)
C10H11NaO2

>  <MolWeight> (775)
186.18291

>  <Item Name> (775)
Sodium Phenylbutyrate

>  <Catalog Number> (775)
S4125

>  <Synonyms> (775)
N/A

>  <Target> (775)
HDAC

>  <Form> (775)
Sodium Salt

>  <URL> (775)
https://www.selleckchem.com/products/sodium-phenylbutyrate.html

>  <CAS Number> (775)
1716-12-7

>  <ALogP> (775)
2.497

>  <HBA_Count> (775)
2

>  <HBD_Count> (775)
0

>  <Num_RotatableBonds> (775)
5

>  <Name> (775)
sodium phenylbutyrate.cdx

$$$$
Zebularine.cdx
csChFnd80/09011709562D

 16 17  0  0  0  0  0  0  0  0999 V2000
    1.3523    2.1729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7772    2.1729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5647    2.8729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9085    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3085    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7772    3.5729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3085    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9085    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    3.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896    4.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896    5.6729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    6.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5647    5.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5647    4.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1978    3.5753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  1  1  0  0  0  0
  4  5  1  1  0  0  0
  1  4  1  1  0  0  0
  2  5  1  1  0  0  0
  2  6  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  6  1  0  0  0  0
 11 16  2  0  0  0  0
M  CFW   2 BOND_GSTEREO 5
M  END
>  <Mol_ID> (776)
777

>  <Formula> (776)
C9H12N2O5

>  <MolWeight> (776)
228.20198

>  <Item Name> (776)
Zebularine

>  <Catalog Number> (776)
S7113

>  <Synonyms> (776)
N/A

>  <Target> (776)
DNA Methyltransferase

>  <Form> (776)
Free Base

>  <URL> (776)
https://www.selleckchem.com/products/zebularine.html

>  <CAS Number> (776)
3690-10-6

>  <ALogP> (776)
-1.747

>  <HBA_Count> (776)
3

>  <HBD_Count> (776)
3

>  <Num_RotatableBonds> (776)
2

>  <Name> (776)
Zebularine.cdx

$$$$
(-)-Blebbistatin.cdx
csChFnd80/09011709562D

 22 25  0  0  0  0  0  0  0  0999 V2000
    7.8947    2.6199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2788    2.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7764    1.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8802    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4877    0.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0015    1.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2231    5.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2209    4.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4368    3.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6436    4.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6454    5.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4365    6.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8556    6.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0673    5.7596    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8534    3.6609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0731    4.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3976    6.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4007    3.9312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2158    5.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    7.1524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8566    7.8601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  1  2  2  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
 12  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 20  1  1  0  0  0
 15 16  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (777)
778

>  <Formula> (777)
C18H16N2O2

>  <MolWeight> (777)
292.33184

>  <Item Name> (777)
(-)-Blebbistatin

>  <Catalog Number> (777)
S7099

>  <Synonyms> (777)
N/A

>  <Target> (777)
ATPase

>  <Form> (777)
Free Base

>  <URL> (777)
https://www.selleckchem.com/products/blebbistatin.html

>  <CAS Number> (777)
856925-71-8

>  <ALogP> (777)
2.426

>  <HBA_Count> (777)
2

>  <HBD_Count> (777)
0

>  <Num_RotatableBonds> (777)
1

>  <Name> (777)
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IAP

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>  <Item Name> (816)
E-64

>  <Catalog Number> (816)
S7379

>  <Synonyms> (816)
N/A

>  <Target> (816)
Cysteine Protease

>  <Form> (816)
Free Base

>  <URL> (816)
http://www.selleckchem.com/products/e-64.html

>  <CAS Number> (816)
66701-25-5

>  <ALogP> (816)
-0.864

>  <HBA_Count> (816)
4

>  <HBD_Count> (816)
4

>  <Num_RotatableBonds> (816)
12

>  <Name> (816)
E-64.cdx

$$$$
PYR 41.cdx
csChFnd80/09011709562D

 27 29  0  0  0  0  0  0  0  0999 V2000
    5.9430    6.3344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9430    4.9344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    4.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0974    5.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    6.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7056    8.0939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7056    3.1749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8143    4.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5353    4.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4027    3.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5490    2.4685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8280    1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9606    2.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4204    1.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5662    0.2610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1458    2.2159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0856    4.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4925    5.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1901    4.4261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6206    3.1472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6610    2.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8735    2.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5824    4.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5152    0.8229    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.6478    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  2  0  0  0  0
  3  7  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  4 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 20  2  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (817)
818

>  <Formula> (817)
C17H13N3O7

>  <MolWeight> (817)
371.30102

>  <Item Name> (817)
PYR-41

>  <Catalog Number> (817)
S7129

>  <Synonyms> (817)
N/A

>  <Target> (817)
E1 Activating

>  <Form> (817)
Free Base

>  <URL> (817)
http://www.selleckchem.com/products/pyr-41.html

>  <CAS Number> (817)
418805-02-4

>  <ALogP> (817)
1.87

>  <HBA_Count> (817)
5

>  <HBD_Count> (817)
1

>  <Num_RotatableBonds> (817)
6

>  <Name> (817)
PYR 41.cdx

$$$$
Bromosporine.cdx
csChFnd80/09011709562D

 28 30  0  0  0  0  0  0  0  0999 V2000
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9220    3.0899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9019    3.0899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5275    8.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9580    9.9157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5657    9.7694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8969    8.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  2  0  0  0  0
  7 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  7  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  2  0  0  0  0
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 21 16  2  0  0  0  0
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 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
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 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (818)
819

>  <Formula> (818)
C17H20N6O4S

>  <MolWeight> (818)
404.4435

>  <Item Name> (818)
Bromosporine

>  <Catalog Number> (818)
S7233

>  <Synonyms> (818)
N/A

>  <Target> (818)
Epigenetic Reader Domain

>  <Form> (818)
Free Base

>  <URL> (818)
http://www.selleckchem.com/products/bromosporine.html

>  <ALogP> (818)
1.57

>  <HBA_Count> (818)
7

>  <HBD_Count> (818)
2

>  <Num_RotatableBonds> (818)
6

>  <Name> (818)
Bromosporine.cdx

$$$$
NSC 405020.cdx
csChFnd80/09011709562D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (819)
820

>  <Formula> (819)
C12H15Cl2NO

>  <MolWeight> (819)
260.1596

>  <Item Name> (819)
NSC 405020

>  <Catalog Number> (819)
S8072

>  <Synonyms> (819)
STK029746

>  <Target> (819)
MMP

>  <Form> (819)
Free Base

>  <URL> (819)
http://www.selleckchem.com/products/nsc-405020.html

>  <CAS Number> (819)
7497-07-6

>  <ALogP> (819)
4.073

>  <HBA_Count> (819)
1

>  <HBD_Count> (819)
1

>  <Num_RotatableBonds> (819)
4

>  <Name> (819)
NSC 405020.cdx

$$$$
AZD1080.cdx
csChFnd80/09011709562D

 25 28  0  0  0  0  0  0  0  0999 V2000
    2.4207    9.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    6.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 25 20  1  0  0  0  0
  7  8  3  0  0  0  0
M  END
>  <Mol_ID> (820)
821

>  <Formula> (820)
C19H18N4O2

>  <MolWeight> (820)
334.37182

>  <Item Name> (820)
AZD1080

>  <Catalog Number> (820)
S7145

>  <Synonyms> (820)
N/A

>  <Target> (820)
GSK-3

>  <Form> (820)
Free Base

>  <URL> (820)
http://www.selleckchem.com/products/azd1080.html

>  <CAS Number> (820)
612487-72-6

>  <ALogP> (820)
2.442

>  <HBA_Count> (820)
2

>  <HBD_Count> (820)
2

>  <Num_RotatableBonds> (820)
3

>  <Name> (820)
AZD1080.cdx

$$$$
192441-08-0.cdx
csChFnd80/09011709562D

 18 20  0  0  0  0  0  0  0  0999 V2000
    4.6337    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4227    2.1080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  5  4  1  0  0  0  0
 15  5  1  0  0  0  0
 16  6  1  0  0  0  0
 10  7  2  0  0  0  0
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 13  9  1  0  0  0  0
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 18 13  1  0  0  0  0
 14 13  2  0  0  0  0
 17 15  1  0  0  0  0
M  END
>  <Mol_ID> (821)
822

>  <Formula> (821)
C10H8BrN5OS

>  <MolWeight> (821)
326.17242

>  <Item Name> (821)
Lomeguatrib

>  <Catalog Number> (821)
S8056

>  <Synonyms> (821)
PaTrin-2

>  <Target> (821)
DNA Methyltransferase

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Free Base

>  <URL> (821)
http://www.selleckchem.com/products/lomeguatrib.html

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192441-08-0

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192441-08-0.cdx

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C11H14N4S

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NSC319726

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S7149

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N/A

>  <Target> (822)
p53

>  <Form> (822)
Free Base

>  <URL> (822)
http://www.selleckchem.com/products/nsc319726.html

>  <CAS Number> (822)
71555-25-4

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2

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NSC319726.cdx

$$$$
S4246.cdx
csChFnd80/09011709562D

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C9H12ClNR

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Tranylcypromine (2-PCPA) HCl

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N/A

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MAO

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Hydrochloride

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http://www.selleckchem.com/products/tranylcypromine-2-pcpa-hcl.html

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4548-34-9

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S4246.cdx

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AZD3514.cdx
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825

>  <Formula> (824)
C25H32F3N7O2

>  <MolWeight> (824)
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>  <Item Name> (824)
AZD3514

>  <Catalog Number> (824)
S7040

>  <Synonyms> (824)
N/A

>  <Target> (824)
Androgen Receptor

>  <Form> (824)
Free Base

>  <URL> (824)
http://www.selleckchem.com/products/azd3514.html

>  <CAS Number> (824)
1240299-33-5

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AZD3514.cdx

$$$$
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826

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C15H11ClN2OS

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SKI II

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>  <Synonyms> (825)
SphK-I2, Sphingosine Kinase Inhibitor 2

>  <Target> (825)
S1P Receptor

>  <Form> (825)
Free Base

>  <URL> (825)
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312636-16-1

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1

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>  <Name> (825)
SKI II (SphK-I2).cdx

$$$$
HA14-1.cdx
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Akt

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csChFnd80/09011709562D

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GSK-3

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667463-62-9

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BIO (6-bromoindirubin-3-oxime).cdx

$$$$
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csChFnd80/09011709562D

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TGF-beta/Smad

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$$$$
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M  END
>  <Mol_ID> (840)
841

>  <Formula> (840)
C21H23N7O3S

>  <MolWeight> (840)
453.51742

>  <Item Name> (840)
AZD2858

>  <Catalog Number> (840)
S7253

>  <Synonyms> (840)
N/A

>  <Target> (840)
GSK-3

>  <Form> (840)
Free Base

>  <URL> (840)
http://www.selleckchem.com/products/azd2858.html

>  <CAS Number> (840)
486424-20-8

>  <ALogP> (840)
0.405

>  <HBA_Count> (840)
6

>  <HBD_Count> (840)
2

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5

>  <Name> (840)
AZD2858.cdx

$$$$
¦Â-Lapachone (ARQ-501).cdx
csChFnd80/09011709562D

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M  END
>  <Mol_ID> (841)
842

>  <Formula> (841)
C15H14O3

>  <MolWeight> (841)
242.26986

>  <Item Name> (841)
Beta-Lapachone

>  <Catalog Number> (841)
S7261

>  <Synonyms> (841)
¦Â-Lapachone, ARQ-501

>  <Target> (841)
Topoisomerase

>  <Form> (841)
Free Base

>  <URL> (841)
http://www.selleckchem.com/products/beta-lapachone.html

>  <CAS Number> (841)
4707-32-8

>  <ALogP> (841)
2.509

>  <HBA_Count> (841)
3

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0

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0

>  <Name> (841)
¦Â-Lapachone (ARQ-501).cdx

$$$$
ZM39923 HCl.cdx
csChFnd80/09011709562D

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M  END
>  <Mol_ID> (842)
843

>  <Formula> (842)
C23H26ClNO

>  <MolWeight> (842)
367.91164

>  <Item Name> (842)
ZM 39923 HCl

>  <Catalog Number> (842)
S8004

>  <Synonyms> (842)
N/A

>  <Target> (842)
JAK

>  <Form> (842)
HCl

>  <URL> (842)
http://www.selleckchem.com/products/zm-39923-hcl.html

>  <CAS Number> (842)
1021868-92-7

>  <ALogP> (842)
5.424

>  <HBA_Count> (842)
1

>  <HBD_Count> (842)
0

>  <Num_RotatableBonds> (842)
7

>  <Name> (842)
ZM39923 HCl.cdx

$$$$
dynasore .cdx
csChFnd80/09011709562D

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>  <Mol_ID> (843)
844

>  <Formula> (843)
C18H14N2O4

>  <MolWeight> (843)
322.31476

>  <Item Name> (843)
Dynasore

>  <Catalog Number> (843)
S8047

>  <Synonyms> (843)
N/A

>  <Target> (843)
Dynamin

>  <Form> (843)
Free Base

>  <URL> (843)
http://www.selleckchem.com/products/dynasore.html

>  <CAS Number> (843)
304448-55-3

>  <ALogP> (843)
2.865

>  <HBA_Count> (843)
2

>  <HBD_Count> (843)
4

>  <Num_RotatableBonds> (843)
3

>  <Name> (843)
dynasore .cdx

$$$$
PluriSln 1(NSC 14613).cdx
csChFnd80/09011709562D

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>  <Mol_ID> (844)
845

>  <Formula> (844)
C12H11N3O

>  <MolWeight> (844)
213.23524

>  <Item Name> (844)
PluriSIn #1 (NSC 14613)

>  <Catalog Number> (844)
S8076

>  <Synonyms> (844)
N/A

>  <Target> (844)
Dehydrogenase

>  <Form> (844)
Free Base

>  <URL> (844)
http://www.selleckchem.com/products/PluriSIn-1-nsc-14613.html

>  <CAS Number> (844)
91396-88-2

>  <ALogP> (844)
1.486

>  <HBA_Count> (844)
2

>  <HBD_Count> (844)
2

>  <Num_RotatableBonds> (844)
3

>  <Name> (844)
PluriSln 1(NSC 14613).cdx

$$$$
SGC 0946.cdx
csChFnd80/09011709562D

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Histone Methyltransferase

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Ferroptosis

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    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  6  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
 32 34  1  0  0  0  0
 30 35  1  0  0  0  0
M  END
>  <Mol_ID> (849)
850

>  <Formula> (849)
C27H23N7O

>  <MolWeight> (849)
461.51782

>  <Item Name> (849)
SGI-1027

>  <Catalog Number> (849)
S7276

>  <Synonyms> (849)
DNA Methyltransferase Inhibitor II

>  <Target> (849)
DNA Methyltransferase

>  <Form> (849)
Free Base

>  <URL> (849)
http://www.selleckchem.com/products/sgi-1027.html

>  <CAS Number> (849)
1020149-73-8

>  <ALogP> (849)
4.718

>  <HBA_Count> (849)
4

>  <HBD_Count> (849)
4

>  <Num_RotatableBonds> (849)
6

>  <Name> (849)
SGI-1027.cdx

$$$$
ETP-46464.cdx
csChFnd80/09011709562D

 36 41  0  0  0  0  0  0  0  0999 V2000
    0.0000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 10  6  1  0  0  0  0
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 13 14  1  0  0  0  0
 14  8  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 11 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
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 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
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 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 32 35  3  0  0  0  0
 12 36  2  0  0  0  0
M  END
>  <Mol_ID> (850)
851

>  <Formula> (850)
C30H22N4O2

>  <MolWeight> (850)
470.52128

>  <Item Name> (850)
ETP-46464

>  <Catalog Number> (850)
S8050

>  <Synonyms> (850)
N/A

>  <Target> (850)
mTOR

>  <Form> (850)
Free Base

>  <URL> (850)
http://www.selleckchem.com/products/etp-46464.html

>  <CAS Number> (850)
1345675-02-6

>  <ALogP> (850)
5.813

>  <HBA_Count> (850)
4

>  <HBD_Count> (850)
0

>  <Num_RotatableBonds> (850)
3

>  <Name> (850)
ETP-46464.cdx

$$$$
Golgicide A.cdx
csChFnd80/09011709562D

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
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 12  7  1  0  0  0  0
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 12 22  1  1  0  0  0
 11 23  1  1  0  0  0
M  END
>  <Mol_ID> (851)
852

>  <Formula> (851)
C17H14F2N2

>  <MolWeight> (851)
284.3032664

>  <Item Name> (851)
Golgicide A

>  <Catalog Number> (851)
S7266

>  <Synonyms> (851)
N/A

>  <Target> (851)
ATPase

>  <Form> (851)
Free Base

>  <URL> (851)
http://www.selleckchem.com/products/golgicide-a.html

>  <CAS Number> (851)
1139889-93-2

>  <ALogP> (851)
3.253

>  <HBA_Count> (851)
1

>  <HBD_Count> (851)
1

>  <Num_RotatableBonds> (851)
1

>  <Name> (851)
Golgicide A.cdx

$$$$
XL388.cdx
csChFnd80/09011709562D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.9705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.0554    4.1299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 26 21  1  0  0  0  0
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 25 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 29 32  2  0  0  0  0
M  END
>  <Mol_ID> (852)
853

>  <Formula> (852)
C23H22FN3O4S

>  <MolWeight> (852)
455.5018832

>  <Item Name> (852)
XL388

>  <Catalog Number> (852)
S7035

>  <Synonyms> (852)
N/A

>  <Target> (852)
mTOR

>  <Form> (852)
Free Base

>  <URL> (852)
http://www.selleckchem.com/products/xl388.html

>  <CAS Number> (852)
1251156-08-7

>  <ALogP> (852)
3.007

>  <HBA_Count> (852)
5

>  <HBD_Count> (852)
1

>  <Num_RotatableBonds> (852)
3

>  <Name> (852)
XL388.cdx

$$$$
CO-1686(AVL-301).cdx
csChFnd80/09011709562D

 40 43  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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Histone Methyltransferase

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csChFnd80/09011709562D

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LY-570310, MP-424

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HCV Protease

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Free Base

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402957-28-2

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TELAPREVIR (VX-950).cdx

$$$$
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CFTR

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IOWH 032.cdx

$$$$
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M  END
>  <Mol_ID> (876)
877

>  <Formula> (876)
C35H49F2N7O4

>  <MolWeight> (876)
669.8048664

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MM-102

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S7265

>  <Synonyms> (876)
HMTase Inhibitor IX

>  <Target> (876)
Histone Methyltransferase

>  <Form> (876)
Free Base

>  <URL> (876)
http://www.selleckchem.com/products/mm-102.html

>  <CAS Number> (876)
1417329-24-8

>  <ALogP> (876)
4.419

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4

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6

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17

>  <Name> (876)
MM-102.cdx

$$$$
Pacritinib (SB1518).cdx
csChFnd80/09011709562D

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M  END
>  <Mol_ID> (877)
878

>  <Formula> (877)
C28H32N4O3

>  <MolWeight> (877)
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>  <Item Name> (877)
Pacritinib (SB1518)

>  <Catalog Number> (877)
S8057

>  <Synonyms> (877)
N/A

>  <Target> (877)
JAK

>  <Form> (877)
Free Base

>  <URL> (877)
http://www.selleckchem.com/products/pacritinib-sb1518.html

>  <CAS Number> (877)
937272-79-2

>  <ALogP> (877)
4.547

>  <HBA_Count> (877)
5

>  <HBD_Count> (877)
1

>  <Num_RotatableBonds> (877)
4

>  <Name> (877)
Pacritinib (SB1518).cdx

$$$$
Rilpivirine.cdx
csChFnd80/09011709562D

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>  <Mol_ID> (878)
879

>  <Formula> (878)
C22H18N6

>  <MolWeight> (878)
366.41852

>  <Item Name> (878)
Rilpivirine

>  <Catalog Number> (878)
S7303

>  <Synonyms> (878)
R278474, TMC278

>  <Target> (878)
Reverse Transcriptase

>  <Form> (878)
Free Base

>  <URL> (878)
http://www.selleckchem.com/products/rilpivirine.html

>  <CAS Number> (878)
500287-72-9

>  <ALogP> (878)
5.409

>  <HBA_Count> (878)
2

>  <HBD_Count> (878)
2

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5

>  <Name> (878)
Rilpivirine.cdx

$$$$
JSH-23.cdx
csChFnd80/09011709562D

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>  <Mol_ID> (879)
880

>  <Formula> (879)
C16H20N2

>  <MolWeight> (879)
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>  <Item Name> (879)
JSH-23

>  <Catalog Number> (879)
S7351

>  <Synonyms> (879)
N/A

>  <Target> (879)
NF-¦ÊB

>  <Form> (879)
Free Base

>  <URL> (879)
http://www.selleckchem.com/products/jsh-23.html

>  <CAS Number> (879)
749886-87-1

>  <ALogP> (879)
3.739

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0

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2

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>  <Name> (879)
JSH-23.cdx

$$$$
Sorafenib.cdx
csChFnd80/09011709562D

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881

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Raf

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Sorafenib.cdx

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csChFnd80/09011709562D

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HDAC

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RG2833 (RGFP109).cdx

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PF-562271 HCl

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FAK

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PF-562271.cdx

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AMPK

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WZ4003.cdx

$$$$
KPT-330.cdx
csChFnd80/09011709562D

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CRM1

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1393477-72-9

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KPT-330.cdx

$$$$
NMS-873.cdx
csChFnd80/09011709562D

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p97

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1418013-75-8

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NMS-873.cdx

$$$$
Caffeic acid phenethyl ester(CAPE).cdx
csChFnd80/09011709562D

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Caffeic acid phenethyl ester(CAPE)

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NF-¦ÊB

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Caffeic acid phenethyl ester(CAPE).cdx

$$$$
LGK-974.cdx
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AZ20.cdx
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1233339-22-4

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AZ20.cdx

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CNX-774.cdx
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BTK

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1202759-32-7

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CNX-774.cdx

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Porcn Inhibitor III

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Wnt/beta-catenin

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LM-3096 IWP L6.cdx

$$$$
SGC-CBP30.cdx
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   12.2434    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4614    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4614    1.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  8  9  1  0  0  0  0
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 12  7  1  0  0  0  0
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 30 32  1  0  0  0  0
M  END
>  <Mol_ID> (900)
901

>  <Formula> (900)
C23H30N8O

>  <MolWeight> (900)
434.5373

>  <Item Name> (900)
Ribociclib (LEE011)

>  <Catalog Number> (900)
S7440

>  <Synonyms> (900)
N/A

>  <Target> (900)
CDK

>  <Form> (900)
Free Base

>  <URL> (900)
http://www.selleckchem.com/products/lee011.html

>  <CAS Number> (900)
1211441-98-3

>  <ALogP> (900)
2.9

>  <HBA_Count> (900)
4

>  <HBD_Count> (900)
2

>  <Num_RotatableBonds> (900)
5

>  <Name> (900)
LEE011-2.cdx

$$$$
Atglistatin.cdx
csChFnd80/09011709562D

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    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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M  END
>  <Mol_ID> (901)
902

>  <Formula> (901)
C17H21N3O

>  <MolWeight> (901)
283.36814

>  <Item Name> (901)
Atglistatin

>  <Catalog Number> (901)
S7364

>  <Synonyms> (901)
N/A

>  <Target> (901)
Lipase

>  <Form> (901)
Free Base

>  <URL> (901)
http://www.selleckchem.com/products/atglistatin.html

>  <CAS Number> (901)
1469924-27-3

>  <ALogP> (901)
2.832

>  <HBA_Count> (901)
1

>  <HBD_Count> (901)
1

>  <Num_RotatableBonds> (901)
3

>  <Name> (901)
Atglistatin.cdx

$$$$
LM-3229 ME 0328.cdx
csChFnd80/09011709562D

 24 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (902)
903

>  <Formula> (902)
C19H19N3O2

>  <MolWeight> (902)
321.37306

>  <Item Name> (902)
ME0328

>  <Catalog Number> (902)
S7438

>  <Synonyms> (902)
N/A

>  <Target> (902)
PARP

>  <Form> (902)
Free Base

>  <URL> (902)
http://www.selleckchem.com/products/me0328.html

>  <CAS Number> (902)
1445251-22-8

>  <ALogP> (902)
2.213

>  <HBA_Count> (902)
3

>  <HBD_Count> (902)
2

>  <Num_RotatableBonds> (902)
5

>  <Name> (902)
LM-3229 ME 0328.cdx

$$$$
E-64d(Aloxistatin,Loxistatin£©.cdx
csChFnd80/09011709562D

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    6.2540    2.7992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (903)
904

>  <Formula> (903)
C17H30N2O5

>  <MolWeight> (903)
342.4305

>  <Item Name> (903)
E-64d(Aloxistatin,Loxistatin£©

>  <Catalog Number> (903)
S7393

>  <Synonyms> (903)
E-64d

>  <Target> (903)
Cysteine Protease

>  <Form> (903)
Free Base

>  <URL> (903)
http://www.selleckchem.com/products/Aloxistatin.html

>  <CAS Number> (903)
88321-09-9

>  <ALogP> (903)
1.611

>  <HBA_Count> (903)
5

>  <HBD_Count> (903)
2

>  <Num_RotatableBonds> (903)
11

>  <Name> (903)
E-64d(Aloxistatin,Loxistatin£©.cdx

$$$$
BTB06584.cdx
csChFnd80/09011709562D

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Caspase

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Z-VAD-FMK.cdx

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csChFnd80/09011709562D

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Dehydrogenase

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LM-3037 AGI-6780.cdx

$$$$
AZD7545.cdx
csChFnd80/09011709562D

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$$$$
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Telotristat Etiprate

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CDK

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M  END
>  <Mol_ID> (926)
927

>  <Formula> (926)
C23H21N7O

>  <MolWeight> (926)
411.45914

>  <Item Name> (926)
Entospletinib (GS-9973)

>  <Catalog Number> (926)
S7523

>  <Synonyms> (926)
N/A

>  <Target> (926)
Syk

>  <Form> (926)
Free Base

>  <URL> (926)
http://www.selleckchem.com/products/gs-9973.html

>  <CAS Number> (926)
1229208-44-9

>  <ALogP> (926)
2.949

>  <HBA_Count> (926)
4

>  <HBD_Count> (926)
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>  <Num_RotatableBonds> (926)
4

>  <Name> (926)
GS-9973.cdx

$$$$
K-Ras(G12C) inhibitor 6.cdx
csChFnd80/09011709562D

 25 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (927)
928

>  <Formula> (927)
C17H22Cl2N2O3S

>  <MolWeight> (927)
405.33918

>  <Item Name> (927)
K-Ras(G12C) inhibitor 6

>  <Catalog Number> (927)
S7333

>  <Synonyms> (927)
N/A

>  <Target> (927)
Rho

>  <Form> (927)
Free Base

>  <URL> (927)
http://www.selleckchem.com/products/k-ras-g12c-inhibitor-6.html

>  <CAS Number> (927)
No

>  <ALogP> (927)
2.441

>  <HBA_Count> (927)
3

>  <HBD_Count> (927)
1

>  <Num_RotatableBonds> (927)
7

>  <Name> (927)
K-Ras(G12C) inhibitor 6.cdx

$$$$
DMH1.cdx
csChFnd80/09011709562D

 29 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (928)
929

>  <Formula> (928)
C24H20N4O

>  <MolWeight> (928)
380.4418

>  <Item Name> (928)
DMH1

>  <Catalog Number> (928)
S7146

>  <Synonyms> (928)
N/A

>  <Target> (928)
TGF-beta/Smad

>  <Form> (928)
Free Base

>  <URL> (928)
http://www.selleckchem.com/products/dmh1.html

>  <CAS Number> (928)
1206711-16-1

>  <ALogP> (928)
4.036

>  <HBA_Count> (928)
4

>  <HBD_Count> (928)
0

>  <Num_RotatableBonds> (928)
4

>  <Name> (928)
DMH1.cdx

$$$$
LDN-212854.cdx
csChFnd80/09011709562D

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M  END
>  <Mol_ID> (929)
930

>  <Formula> (929)
C25H22N6

>  <MolWeight> (929)
406.48238

>  <Item Name> (929)
LDN-212854

>  <Catalog Number> (929)
S7147

>  <Synonyms> (929)
BMP Inhibitor III

>  <Target> (929)
TGF-beta/Smad

>  <Form> (929)
Free Base

>  <URL> (929)
http://www.selleckchem.com/products/ldn-212854.html

>  <CAS Number> (929)
1432597-26-6

>  <ALogP> (929)
2.909

>  <HBA_Count> (929)
3

>  <HBD_Count> (929)
1

>  <Num_RotatableBonds> (929)
3

>  <Name> (929)
LDN-212854.cdx

$$$$
LB 42708.cdx
csChFnd80/09011709562D

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Transferase

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Free Base

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LB 42708.cdx

$$$$
CGP 57380.cdx
csChFnd80/09011709562D

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CGP 57380

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N/A

>  <Target> (931)
MNK

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Free Base

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http://www.selleckchem.com/products/cgp57380.html

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522629-08-9

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CGP 57380.cdx

$$$$
Vinorelbine tartrate.cdx
csChFnd80/09011709562D

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M  END
>  <Mol_ID> (932)
933

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C53H66N4O20

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>  <Item Name> (932)
Vinorelbine Tartrate

>  <Catalog Number> (932)
S4269

>  <Synonyms> (932)
N/A

>  <Target> (932)
Microtubule Associated

>  <Form> (932)
Tartrate

>  <URL> (932)
http://www.selleckchem.com/products/vinorelbine-tartrate.html

>  <CAS Number> (932)
125317-39-7

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>  <Name> (932)
Vinorelbine tartrate.cdx

$$$$
E-64c (Loxistatin Acid).cdx
csChFnd80/09011709562D

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Cysteine Protease

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DPP-4

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HSP

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Serine Protease

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959

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Darapladib (SB-480848)

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S7520

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N/A

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Phospholipase (e.g. PLA)

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Free Base

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356057-34-6

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3

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0

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>  <Name> (958)
Darapladib.cdx

$$$$
UNC2881.cdx
csChFnd80/09011709562D

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TAM Receptor

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1493764-08-1

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>  <Name> (959)
UNC2881.cdx

$$$$
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INH1.cdx
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Microtubule Associated

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PTC-209 HBr.cdx

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>  <URL> (965)
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BTK

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csChFnd80/09011709562D

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$$$$
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Serine Protease

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MALT1 inhibitor.cdx
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M  END
>  <Mol_ID> (977)
978

>  <Formula> (977)
C19H17Cl3N4O3

>  <MolWeight> (977)
455.72228

>  <Item Name> (977)
MI-2 (MALT1 inhibitor)

>  <Catalog Number> (977)
S7429

>  <Synonyms> (977)
N/A

>  <Target> (977)
MALT

>  <Form> (977)
Free Base

>  <URL> (977)
http://www.selleckchem.com/products/mi-2-malt1-inhibitor.html

>  <CAS Number> (977)
1047953-91-2

>  <ALogP> (977)
4.653

>  <HBA_Count> (977)
5

>  <HBD_Count> (977)
1

>  <Num_RotatableBonds> (977)
8

>  <Name> (977)
MALT1 inhibitor.cdx

$$$$
Refametinib (RDEA119, Bay 86-9766) .cdx
csChFnd80/09011709562D

 31 33  0  0  0  0  0  0  0  0999 V2000
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (978)
979

>  <Formula> (978)
C19H20F3IN2O5S

>  <MolWeight> (978)
572.3371796

>  <Item Name> (978)
Refametinib (RDEA119, Bay 86-9766)

>  <Catalog Number> (978)
S1089

>  <Synonyms> (978)
BAY 869766

>  <Target> (978)
MEK

>  <Form> (978)
Free Base

>  <URL> (978)
http://www.selleckchem.com/products/refametinib-rdea119-bay86-9766.html

>  <CAS Number> (978)
923032-37-5

>  <ALogP> (978)
2.827

>  <HBA_Count> (978)
3

>  <HBD_Count> (978)
4

>  <Num_RotatableBonds> (978)
9

>  <Name> (978)
Refametinib (RDEA119, Bay 86-9766) .cdx

$$$$
TAPI-1.cdx
csChFnd80/09011709562D

 36 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (979)
980

>  <Formula> (979)
C26H37N5O5

>  <MolWeight> (979)
499.60248

>  <Item Name> (979)
TAPI-1

>  <Catalog Number> (979)
S7434

>  <Synonyms> (979)
N/A

>  <Target> (979)
Others

>  <Form> (979)
Free Base

>  <URL> (979)
http://www.selleckchem.com/products/tapi-1.html

>  <CAS Number> (979)
171235-71-5

>  <ALogP> (979)
0.954

>  <HBA_Count> (979)
4

>  <HBD_Count> (979)
5

>  <Num_RotatableBonds> (979)
13

>  <Name> (979)
TAPI-1.cdx

$$$$
PF-3758309.cdx
csChFnd80/09011709562D

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M  END
>  <Mol_ID> (989)
990

>  <Formula> (989)
C24H23ClO2

>  <MolWeight> (989)
378.89122

>  <Item Name> (989)
Ospemifene

>  <Catalog Number> (989)
S4285

>  <Synonyms> (989)
N/A

>  <Target> (989)
Estrogen/progestogen Receptor

>  <Form> (989)
Free Base

>  <URL> (989)
http://www.selleckchem.com/products/ospemifene.html

>  <CAS Number> (989)
128607-22-7

>  <ALogP> (989)
5.62

>  <HBA_Count> (989)
1

>  <HBD_Count> (989)
1

>  <Num_RotatableBonds> (989)
8

>  <Name> (989)
Ospemifene.cdx

$$$$
PD173955 .cdx
csChFnd80/09011709562D

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M  END
>  <Mol_ID> (990)
991

>  <Formula> (990)
C21H18Cl2N4OS

>  <MolWeight> (990)
445.36482

>  <Item Name> (990)
PD173955

>  <Catalog Number> (990)
S7269

>  <Synonyms> (990)
N/A

>  <Target> (990)
Bcr-Abl

>  <Form> (990)
Free Base

>  <URL> (990)
http://www.selleckchem.com/products/pd173955.html

>  <CAS Number> (990)
260415-63-2

>  <ALogP> (990)
4.854

>  <HBA_Count> (990)
3

>  <HBD_Count> (990)
1

>  <Num_RotatableBonds> (990)
4

>  <Name> (990)
PD173955 .cdx

$$$$
Nelfinavir mesylate .cdx
csChFnd80/09011709562D

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M  END
>  <Mol_ID> (991)
992

>  <Formula> (991)
C33H49N3O7S2

>  <MolWeight> (991)
663.88806

>  <Item Name> (991)
Nelfinavir Mesylate

>  <Catalog Number> (991)
S4282

>  <Synonyms> (991)
N/A

>  <Target> (991)
HIV Protease

>  <Form> (991)
Mesylate

>  <URL> (991)
http://www.selleckchem.com/products/nelfinavir-mesylate.html

>  <CAS Number> (991)
159989-65-8

>  <ALogP> (991)
4.871

>  <HBA_Count> (991)
2

>  <HBD_Count> (991)
4

>  <Num_RotatableBonds> (991)
10

>  <Name> (991)
Nelfinavir mesylate .cdx

$$$$
Demeclocycline hydrochloride.cdx
csChFnd80/09011709562D

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 15 24  2  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  6  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 13 29  1  6  0  0  0
 12 30  1  6  0  0  0
  9 31  1  6  0  0  0
 16 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
M  END
>  <Mol_ID> (992)
993

>  <Formula> (992)
C21H22Cl2N2O8

>  <MolWeight> (992)
501.31398

>  <Item Name> (992)
Demeclocycline HCl

>  <Catalog Number> (992)
S4279

>  <Synonyms> (992)
N/A

>  <Target> (992)
Antifection

>  <Form> (992)
Hydrochloride

>  <URL> (992)
http://www.selleckchem.com/products/demeclocycline-hci.html

>  <CAS Number> (992)
64-73-3

>  <ALogP> (992)
-0.053

>  <HBA_Count> (992)
3

>  <HBD_Count> (992)
5

>  <Num_RotatableBonds> (992)
2

>  <Name> (992)
Demeclocycline hydrochloride.cdx

$$$$
Cyclobenzaprine HCl.cdx
csChFnd80/09011709562D

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    2.4249    6.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CFW  17 B_NG_STER 2
M  END
>  <Mol_ID> (993)
994

>  <Formula> (993)
C20H22ClN

>  <MolWeight> (993)
311.84838

>  <Item Name> (993)
Cyclobenzaprine HCl

>  <Catalog Number> (993)
S4283

>  <Synonyms> (993)
N/A

>  <Target> (993)
5-HT Receptor

>  <Form> (993)
Hydrochloride

>  <URL> (993)
http://www.selleckchem.com/products/cyclobenzaprine-hci.html

>  <CAS Number> (993)
6202-23-9

>  <ALogP> (993)
4.709

>  <HBA_Count> (993)
0

>  <HBD_Count> (993)
0

>  <Num_RotatableBonds> (993)
3

>  <Name> (993)
Cyclobenzaprine HCl.cdx

$$$$
SB-3CT.cdx
csChFnd80/09011709562D

 20 22  0  0  0  0  0  0  0  0999 V2000
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 14 19  2  0  0  0  0
 14 20  2  0  0  0  0
M  END
>  <Mol_ID> (994)
995

>  <Formula> (994)
C15H14O3S2

>  <MolWeight> (994)
306.39986

>  <Item Name> (994)
SB-3CT

>  <Catalog Number> (994)
S7430

>  <Synonyms> (994)
N/A

>  <Target> (994)
MMP

>  <Form> (994)
Free Base

>  <URL> (994)
http://www.selleckchem.com/products/sb-3ct.html

>  <CAS Number> (994)
292605-14-2

>  <ALogP> (994)
3.377

>  <HBA_Count> (994)
3

>  <HBD_Count> (994)
0

>  <Num_RotatableBonds> (994)
5

>  <Name> (994)
SB-3CT.cdx

$$$$
Anidulafungin.cdx
csChFnd80/09011709562D

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 81 82  1  0  0  0  0
M  END
>  <Mol_ID> (995)
996

>  <Formula> (995)
C58H73N7O17

>  <MolWeight> (995)
1140.23692

>  <Item Name> (995)
Anidulafungin (LY303366)

>  <Catalog Number> (995)
S4286

>  <Synonyms> (995)
N/A

>  <Target> (995)
Antifection

>  <Form> (995)
Free Base

>  <URL> (995)
http://www.selleckchem.com/products/anidulafungin-ly303366.html

>  <CAS Number> (995)
166663-25-8

>  <ALogP> (995)
-0.358

>  <HBA_Count> (995)
8

>  <HBD_Count> (995)
14

>  <Num_RotatableBonds> (995)
14

>  <Name> (995)
Anidulafungin.cdx

$$$$
Chloroambucil.cdx
csChFnd80/09011709562D

 19 19  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (996)
997

>  <Formula> (996)
C14H19Cl2NO2

>  <MolWeight> (996)
304.21216

>  <Item Name> (996)
Chloroambucil

>  <Catalog Number> (996)
S4288

>  <Synonyms> (996)
Chlorambucil

>  <Target> (996)
DNA/RNA Synthesis

>  <Form> (996)
Free Base

>  <URL> (996)
http://www.selleckchem.com/products/chloroambucil.html

>  <CAS Number> (996)
305-03-3

>  <ALogP> (996)
3.899

>  <HBA_Count> (996)
1

>  <HBD_Count> (996)
0

>  <Num_RotatableBonds> (996)
9

>  <Name> (996)
Chloroambucil.cdx

$$$$
Bambuterol HCl.cdx
csChFnd80/09011709562D

 27 26  0  0  0  0  0  0  0  0999 V2000
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5689    4.5712    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
  5 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
M  END
>  <Mol_ID> (997)
998

>  <Formula> (997)
C18H30ClN3O5

>  <MolWeight> (997)
403.9009

>  <Item Name> (997)
Bambuterol HCl

>  <Catalog Number> (997)
S4277

>  <Synonyms> (997)
N/A

>  <Target> (997)
Adrenergic Receptor

>  <Form> (997)
Hydrochloride

>  <URL> (997)
http://www.selleckchem.com/products/bambuterol-hci.html

>  <CAS Number> (997)
81732-46-9

>  <ALogP> (997)
2.109

>  <HBA_Count> (997)
4

>  <HBD_Count> (997)
2

>  <Num_RotatableBonds> (997)
8

>  <Name> (997)
Bambuterol HCl.cdx

$$$$
K-Ras(G12C) inhibitor 9.cdx
csChFnd80/09011709562D

 26 27  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 14  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 22 25  2  0  0  0  0
 22 26  2  0  0  0  0
M  END
>  <Mol_ID> (998)
999

>  <Formula> (998)
C16H21ClIN3O4S

>  <MolWeight> (998)
513.77811

>  <Item Name> (998)
K-Ras(G12C) inhibitor 9

>  <Catalog Number> (998)
S7332

>  <Synonyms> (998)
N/A

>  <Target> (998)
Rho

>  <Form> (998)
Free Base

>  <URL> (998)
http://www.selleckchem.com/products/k-ras-g12c-inhibitor9.html

>  <CAS Number> (998)
1469337-91-4

>  <ALogP> (998)
1.17

>  <HBA_Count> (998)
4

>  <HBD_Count> (998)
2

>  <Num_RotatableBonds> (998)
7

>  <Name> (998)
K-Ras(G12C) inhibitor 9.cdx

$$$$
SH-4-54.cdx
csChFnd80/09011709562D

 42 45  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6368    5.0876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0368    7.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    6.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    7.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    3.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
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 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
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 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 16 28  2  0  0  0  0
 16 29  2  0  0  0  0
 17 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 17  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 32 37  1  0  0  0  0
 31 38  1  0  0  0  0
 30 39  1  0  0  0  0
 15 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 16  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
>  <Mol_ID> (999)
1000

>  <Formula> (999)
C29H27F5N2O5S

>  <MolWeight> (999)
610.592096

>  <Item Name> (999)
SH-4-54

>  <Catalog Number> (999)
S7337

>  <Synonyms> (999)
N/A

>  <Target> (999)
STAT

>  <Form> (999)
Free Base

>  <URL> (999)
http://www.selleckchem.com/products/sh-4-54.html

>  <CAS Number> (999)
1456632-40-8

>  <ALogP> (999)
6.221

>  <HBA_Count> (999)
4

>  <HBD_Count> (999)
0

>  <Num_RotatableBonds> (999)
9

>  <Name> (999)
SH-4-54.cdx

$$$$
Zotarolimus.cdx
csChFnd80/09011709562D

 70 74  0  0  0  0  0  0  0  0999 V2000
    1.6539    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6539    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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mTOR

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Rotigotine.cdx
csChFnd80/09011709562D

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Dopamine Receptor

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PD 151746 .cdx
csChFnd80/09011709562D

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Cysteine Protease

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PD 151746 .cdx

$$$$
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>  <URL> (1,006)
http://www.selleckchem.com/products/phosphoramidon-disodium-salt.html

>  <CAS Number> (1,006)
164204-38-0

>  <ALogP> (1,006)
0.472

>  <HBA_Count> (1,006)
4

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11

>  <Name> (1,006)
Phosphoramidon disodium salt.cdx

$$$$
Digoxin .cdx
csChFnd80/09011709562D

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>  <Catalog Number> (1,007)
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N/A

>  <Target> (1,007)
Sodium Channel

>  <Form> (1,007)
Free Base

>  <URL> (1,007)
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>  <CAS Number> (1,007)
20830-75-5

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Digoxin .cdx

$$$$
Dicoumarol.cdx
csChFnd80/09011709562D

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Dicoumarol.cdx

$$$$
SF1670 (PTEN inhibitor).cdx
csChFnd80/09011709562D

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Procainamide hydrochloride.cdx
csChFnd80/09011709562D

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$$$$
deltarasin.cdx
csChFnd80/09011709562D

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$$$$
Optovin.cdx
csChFnd80/09011709562D

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$$$$
Meclofenamate sodium.cdx
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  4 17  1  0  0  0  0
  3 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,014)
1015

>  <Formula> (1,014)
C14H10Cl2NNaO2

>  <MolWeight> (1,014)
318.13047

>  <Item Name> (1,014)
Meclofenamate sodium

>  <Catalog Number> (1,014)
S4295

>  <Synonyms> (1,014)
N/A

>  <Target> (1,014)
COX

>  <Form> (1,014)
Sodium Salt

>  <URL> (1,014)
http://www.selleckchem.com/products/meclofenamate-sodium.html

>  <CAS Number> (1,014)
6385-02-0

>  <ALogP> (1,014)
4.915

>  <HBA_Count> (1,014)
2

>  <HBD_Count> (1,014)
1

>  <Num_RotatableBonds> (1,014)
4

>  <Name> (1,014)
Meclofenamate sodium.cdx

$$$$
Mefloquine hydrochloride.cdx
csChFnd80/09011709562D

 28 29  0  0  0  0  0  0  0  0999 V2000
    9.3903    5.0511    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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 11  6  1  0  0  0  0
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 27 22  1  0  0  0  0
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M  END
>  <Mol_ID> (1,015)
1016

>  <Formula> (1,015)
C17H17ClF6N2O

>  <MolWeight> (1,015)
414.7730992

>  <Item Name> (1,015)
Mefloquine HCl

>  <Catalog Number> (1,015)
S4420

>  <Synonyms> (1,015)
N/A

>  <Target> (1,015)
Antifection

>  <Form> (1,015)
Hydrochloride

>  <URL> (1,015)
http://www.selleckchem.com/products/mefloquine-hcl.html

>  <CAS Number> (1,015)
51773-92-3

>  <ALogP> (1,015)
4.684

>  <HBA_Count> (1,015)
1

>  <HBD_Count> (1,015)
2

>  <Num_RotatableBonds> (1,015)
4

>  <Name> (1,015)
Mefloquine hydrochloride.cdx

$$$$
NVP-HSP990(HSP990) .cdx
csChFnd80/09011709562D

 28 31  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  7  1  0  0  0  0
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 12  7  1  0  0  0  0
 11 13  1  0  0  0  0
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 14 15  1  0  0  0  0
 16  8  1  1  0  0  0
 16 17  1  0  0  0  0
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 18 26  2  0  0  0  0
 22 27  1  0  0  0  0
 24 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,016)
1017

>  <Formula> (1,016)
C20H18FN5O2

>  <MolWeight> (1,016)
379.3876232

>  <Item Name> (1,016)
HSP990 (NVP-HSP990)

>  <Catalog Number> (1,016)
S7097

>  <Synonyms> (1,016)
N/A

>  <Target> (1,016)
HSP (e.g. HSP90)

>  <Form> (1,016)
Free Base

>  <URL> (1,016)
http://www.selleckchem.com/products/hsp990-nvp-hsp990.html

>  <CAS Number> (1,016)
934343-74-5

>  <ALogP> (1,016)
2.669

>  <HBA_Count> (1,016)
5

>  <HBD_Count> (1,016)
2

>  <Num_RotatableBonds> (1,016)
3

>  <Name> (1,016)
NVP-HSP990(HSP990) .cdx

$$$$
3-deazaneplanocin A (DZNeP).cdx
csChFnd80/09011709562D

 20 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 11  9  1  1  0  0  0
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 14 15  1  0  0  0  0
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 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 18  1  6  0  0  0
 15 19  1  6  0  0  0
M  END
>  <Mol_ID> (1,017)
1018

>  <Formula> (1,017)
C12H15ClN4O3

>  <MolWeight> (1,017)
298.7255

>  <Item Name> (1,017)
3-deazaneplanocin A (DZNeP) HCl

>  <Catalog Number> (1,017)
S7120

>  <Synonyms> (1,017)
N/A

>  <Target> (1,017)
Histone Methyltransferase

>  <Form> (1,017)
Hydrochloride 

>  <URL> (1,017)
http://www.selleckchem.com/products/3-deazaneplanocin-a-dznep.html

>  <CAS Number> (1,017)
120964-45-6

>  <ALogP> (1,017)
-0.776

>  <HBA_Count> (1,017)
2

>  <HBD_Count> (1,017)
4

>  <Num_RotatableBonds> (1,017)
2

>  <Name> (1,017)
3-deazaneplanocin A (DZNeP).cdx

$$$$
Aliskiren hemifumarate.cdx
csChFnd80/09011709562D

 86 85  0  0  0  0  0  0  0  0999 V2000
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Aliskiren Hemifumarate

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N/A

>  <Target> (1,018)
RAAS

>  <Form> (1,018)
fumarate salt

>  <URL> (1,018)
http://www.selleckchem.com/products/Aliskiren-hemifumarate.html

>  <CAS Number> (1,018)
173334-58-2

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Aliskiren hemifumarate.cdx

$$$$
BIBW2992 (Afatinib).cdx
csChFnd80/09011709562D

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C24H25ClFN5O3

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Afatinib (BIBW2992)

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N/A

>  <Target> (1,019)
EGFR

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Free Base

>  <URL> (1,019)
http://www.selleckchem.com/products/BIBW2992.html

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439081-18-2

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BIBW2992 (Afatinib).cdx

$$$$
Nebivolol HCl (R-067555).cdx
csChFnd80/09011709562D

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>  <Mol_ID> (1,020)
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>  <Formula> (1,020)
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Nebivolol HCl

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N/A

>  <Target> (1,020)
Adrenergic Receptor

>  <Form> (1,020)
Hydrochloride

>  <URL> (1,020)
http://www.selleckchem.com/products/Nebivolol(Bystolic).html

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152520-56-4

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>  <Name> (1,020)
Nebivolol HCl (R-067555).cdx

$$$$
Ouabain Octahydrate.cdx
csChFnd80/09011709562D

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M  END
>  <Mol_ID> (1,021)
1022

>  <Formula> (1,021)
C29H60O20

>  <MolWeight> (1,021)
728.7747

>  <Item Name> (1,021)
Ouabain

>  <Catalog Number> (1,021)
S4016

>  <Synonyms> (1,021)
N/A

>  <Target> (1,021)
Sodium Channel

>  <Form> (1,021)
8hydrate

>  <URL> (1,021)
http://www.selleckchem.com/products/ouabain.html

>  <CAS Number> (1,021)
630-60-4

>  <ALogP> (1,021)
-3.829

>  <HBA_Count> (1,021)
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>  <HBD_Count> (1,021)
6

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4

>  <Name> (1,021)
Ouabain Octahydrate.cdx

$$$$
Rosuvastatin calcium.cdx
csChFnd80/09011709562D

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M  END
>  <Mol_ID> (1,022)
1023

>  <Formula> (1,022)
C44H54CaF2N6O12S2

>  <MolWeight> (1,022)
1001.1373664

>  <Item Name> (1,022)
Rosuvastatin Calcium

>  <Catalog Number> (1,022)
S2169

>  <Synonyms> (1,022)
ZD4522

>  <Target> (1,022)
HMG-CoA Reductase

>  <Form> (1,022)
Calcium salt

>  <URL> (1,022)
http://www.selleckchem.com/products/Rosuvastatin-calcium(Crestor).html

>  <CAS Number> (1,022)
147098-20-2

>  <ALogP> (1,022)
1.906

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>  <HBD_Count> (1,022)
4

>  <Num_RotatableBonds> (1,022)
20

>  <Name> (1,022)
Rosuvastatin calcium.cdx

$$$$
R-Ruxolitinib.cdx
csChFnd80/09011709562D

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M  END
>  <Mol_ID> (1,023)
1024

>  <Formula> (1,023)
C17H18N6

>  <MolWeight> (1,023)
306.36502

>  <Item Name> (1,023)
Ruxolitinib (INCB018424)

>  <Catalog Number> (1,023)
S1378

>  <Synonyms> (1,023)
N/A

>  <Target> (1,023)
JAK

>  <Form> (1,023)
Free Base

>  <URL> (1,023)
http://www.selleckchem.com/products/INCB18424.html

>  <CAS Number> (1,023)
941678-49-5

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2

>  <Num_RotatableBonds> (1,034)
8

>  <Name> (1,034)
LCL161.cdx

$$$$
K-Ras(G12C) inhibitor 12.cdx
csChFnd80/09011709562D

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  2 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 13  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 20 23  2  0  0  0  0
M  END
>  <Mol_ID> (1,035)
1036

>  <Formula> (1,035)
C15H17ClIN3O3

>  <MolWeight> (1,035)
449.67125

>  <Item Name> (1,035)
K-Ras(G12C) inhibitor 12

>  <Catalog Number> (1,035)
S7331

>  <Synonyms> (1,035)
N/A

>  <Target> (1,035)
Rho

>  <Form> (1,035)
Free Base

>  <URL> (1,035)
http://www.selleckchem.com/products/k-ras-g12c-inhibitor-12.html

>  <CAS Number> (1,035)
1469337-95-8

>  <ALogP> (1,035)
1.819

>  <HBA_Count> (1,035)
2

>  <HBD_Count> (1,035)
2

>  <Num_RotatableBonds> (1,035)
4

>  <Name> (1,035)
K-Ras(G12C) inhibitor 12.cdx

$$$$
Tasquinimod .cdx
csChFnd80/09011709562D

 29 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    7.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  2  0  0  0  0
 10 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 19  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,036)
1037

>  <Formula> (1,036)
C20H17F3N2O4

>  <MolWeight> (1,036)
406.3551896

>  <Item Name> (1,036)
Tasquinimod

>  <Catalog Number> (1,036)
S7617

>  <Synonyms> (1,036)
ABR-215050

>  <Target> (1,036)
HDAC

>  <Form> (1,036)
Free Base

>  <URL> (1,036)
http://www.selleckchem.com/products/tasquinimod.html

>  <CAS Number> (1,036)
254964-60-8

>  <ALogP> (1,036)
2.797

>  <HBA_Count> (1,036)
3

>  <HBD_Count> (1,036)
1

>  <Num_RotatableBonds> (1,036)
4

>  <Name> (1,036)
Tasquinimod .cdx

$$$$
AGK 2.cdx
csChFnd80/09011709562D

 30 33  0  0  0  0  0  0  0  0999 V2000
    7.8229    2.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4563    3.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5828    1.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6965    4.7533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5427    4.8670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9382    4.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9205    7.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5206    7.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8294    6.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6471    3.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0470    3.6827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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  2  5  1  0  0  0  0
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  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  9  1  0  0  0  0
  1 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
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 22 18  1  0  0  0  0
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 24 25  1  0  0  0  0
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 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 28 29  1  0  0  0  0
 25 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,037)
1038

>  <Formula> (1,037)
C23H13Cl2N3O2

>  <MolWeight> (1,037)
434.27422

>  <Item Name> (1,037)
AGK2

>  <Catalog Number> (1,037)
S7577

>  <Synonyms> (1,037)
N/A

>  <Target> (1,037)
Sirtuin

>  <Form> (1,037)
Free Base

>  <URL> (1,037)
http://www.selleckchem.com/products/agk2.html

>  <CAS Number> (1,037)
304896-28-4

>  <ALogP> (1,037)
5.641

>  <HBA_Count> (1,037)
3

>  <HBD_Count> (1,037)
1

>  <Num_RotatableBonds> (1,037)
4

>  <Name> (1,037)
AGK 2.cdx

$$$$
Anacardic Acid.cdx
csChFnd80/09011709562D

 25 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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M  END
>  <Mol_ID> (1,038)
1039

>  <Formula> (1,038)
C22H36O3

>  <MolWeight> (1,038)
348.51944

>  <Item Name> (1,038)
Anacardic Acid

>  <Catalog Number> (1,038)
S7582

>  <Synonyms> (1,038)
6-pentadecylsalicylic Acid

>  <Target> (1,038)
Histone Acetyltransferase

>  <Form> (1,038)
Free Base

>  <URL> (1,038)
http://www.selleckchem.com/products/anacardic-acid.html

>  <CAS Number> (1,038)
16611-84-0

>  <ALogP> (1,038)
8.09

>  <HBA_Count> (1,038)
1

>  <HBD_Count> (1,038)
1

>  <Num_RotatableBonds> (1,038)
15

>  <Name> (1,038)
Anacardic Acid.cdx

$$$$
GNF5837.cdx
csChFnd80/09011709562D

 39 43  0  0  0  0  0  0  0  0999 V2000
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PD128907.cdx
csChFnd80/09011709562D

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PD128907

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Dopamine Receptor

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Hydrochloride 

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112960-16-4

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$$$$
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csChFnd80/09011709562D

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Calpain inhibitor-1

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Cysteine Protease

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Splitomicin.cdx
csChFnd80/09011709562D

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csChFnd80/09011709562D

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JNK Inhibitor IX.cdx
csChFnd80/09011709562D

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JNK inhibitor IX

>  <Catalog Number> (1,057)
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>  <Synonyms> (1,057)
TCS JNK 5a

>  <Target> (1,057)
JNK

>  <Form> (1,057)
Free Base

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JNK Inhibitor IX.cdx

$$$$
Nutlin-3a.cdx
csChFnd80/09011709562D

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$$$$
levobupivacaine hydrochloride.cdx
csChFnd80/09011709562D

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Sodium Channel

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levobupivacaine hydrochloride.cdx

$$$$
WS3.cdx
csChFnd80/09011709562D

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>  <Synonyms> (1,077)
N/A

>  <Target> (1,077)
Histone Methyltransferase

>  <Form> (1,077)
Free Base

>  <URL> (1,077)
http://www.selleckchem.com/products/brd4770.html

>  <CAS Number> (1,077)
1374601-40-7

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BRD4770.cdx

$$$$
PX-478 2HCl.cdx
csChFnd80/09011709562D

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C13H20Cl4N2O3

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PX-478 2HCl

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N/A

>  <Target> (1,078)
HIF

>  <Form> (1,078)
Dihydrochlorid

>  <URL> (1,078)
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$$$$
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csChFnd80/09011709562D

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C22H22O8

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AXL1717

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IGF-1R

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S7668-Picropodophyllin (PPP).cdx

$$$$
YK-4-279.cdx
csChFnd80/09011709562D

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DNA/RNA Synthesis

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YK-4-279.cdx

$$$$
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csChFnd80/09011709562D

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$$$$
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TGF-beta/Smad

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$$$$
Purvalanol A.cdx
csChFnd80/09011709562D

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C19H25ClN6O

>  <MolWeight> (1,146)
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S7793

>  <Synonyms> (1,146)
N/A

>  <Target> (1,146)
CDK

>  <Form> (1,146)
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Purvalanol A.cdx

$$$$
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csChFnd80/09011709562D

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csChFnd80/09011709562D

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Marimastat (BB-25.cdx
csChFnd80/09011709562D

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csChFnd80/09011709562D

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$$$$
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csChFnd80/09011709562D

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p38 MAPK

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$$$$
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KN-93 Phosphate

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CaMK

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KN-93 H3PO4.cdx

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Sitagliptin phosphate monohydrate

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MK-0431

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DPP-4

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 phosphate &monohydrate

>  <URL> (1,180)
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S4002.cdx

$$$$
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Dyngo-4a.cdx

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CDK

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    2.4165    9.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3854    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.2620    9.7879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    1.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    2.0927    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.5703    6.2927    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.1703    6.2927    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  3  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 26  1  0  0  0  0
 30 31  2  0  0  0  0
 28 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,237)
1238

>  <Formula> (1,237)
C23H14Na2O11

>  <MolWeight> (1,237)
512.3302

>  <Item Name> (1,237)
Disodium Cromoglycate

>  <Catalog Number> (1,237)
S1911

>  <Synonyms> (1,237)
Gynazole

>  <Target> (1,237)
Calcium Channel

>  <Form> (1,237)
Disodium Salt

>  <URL> (1,237)
http://www.selleckchem.com/products/disodium-Cromoglycate.html

>  <CAS Number> (1,237)
15826-37-6

>  <ALogP> (1,237)
-1.178

>  <HBA_Count> (1,237)
6

>  <HBD_Count> (1,237)
1

>  <Num_RotatableBonds> (1,237)
8

>  <Name> (1,237)
Disodium Cromoglycate.cdx

$$$$
Imiquimod.cdx
csChFnd80/09011709562D

 18 20  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.7764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    2.9438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    5.2090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.8715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3999    1.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7646    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6981    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1957    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  3  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  5  1  0  0  0  0
  6 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,238)
1239

>  <Formula> (1,238)
C14H16N4

>  <MolWeight> (1,238)
240.30364

>  <Item Name> (1,238)
Imiquimod

>  <Catalog Number> (1,238)
S1211

>  <Synonyms> (1,238)
Aldara

>  <Target> (1,238)
Immunology & Inflammation related

>  <Form> (1,238)
Free Base

>  <URL> (1,238)
http://www.selleckchem.com/products/Imiquimod.html

>  <CAS Number> (1,238)
99011-02-6

>  <ALogP> (1,238)
2.722

>  <HBA_Count> (1,238)
2

>  <HBD_Count> (1,238)
1

>  <Num_RotatableBonds> (1,238)
2

$$$$
Tranexamic acid.cdx
csChFnd80/09011709562D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    6.9854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  1  0  0  0
  6  8  1  6  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  7 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,239)
1240

>  <Formula> (1,239)
C8H15NO2

>  <MolWeight> (1,239)
157.2102

>  <Item Name> (1,239)
Tranexamic acid (Transamin)

>  <Catalog Number> (1,239)
S1875

>  <Synonyms> (1,239)
Cyklokapron

>  <Form> (1,239)
Free Base

>  <URL> (1,239)
http://www.selleckchem.com/products/tranexamic-acid-transamin.html

>  <CAS Number> (1,239)
1197-18-8

>  <ALogP> (1,239)
-1.753

>  <HBA_Count> (1,239)
1

>  <HBD_Count> (1,239)
1

>  <Num_RotatableBonds> (1,239)
2

>  <Name> (1,239)
Tranexamic acid.cdx

$$$$
Flubendazole.cdx
csChFnd80/09011709562D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6331    6.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.1249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9322    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5573    2.5628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9496    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5190    3.6954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6472    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0423    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7399    2.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7399    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1350    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  1  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  1  1  0  0  0  0
  4 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  4  1  0  0  0  0
  7 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,240)
1241

>  <Formula> (1,240)
C16H12FN3O3

>  <MolWeight> (1,240)
313.2831832

>  <Item Name> (1,240)
Flubendazole (Flutelmium)

>  <Catalog Number> (1,240)
S1837

>  <Synonyms> (1,240)
N/A

>  <Target> (1,240)
Others

>  <Form> (1,240)
Free Base

>  <URL> (1,240)
http://www.selleckchem.com/products/flubendazole-flutelmium.html

>  <CAS Number> (1,240)
31430-15-6

>  <ALogP> (1,240)
3.26

>  <HBA_Count> (1,240)
4

>  <HBD_Count> (1,240)
2

>  <Num_RotatableBonds> (1,240)
4

>  <Name> (1,240)
Flubendazole.cdx

$$$$
NADIDE.cdx
csChFnd80/09011709562D

 44 48  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.4182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.5856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    4.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    5.8508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.5133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7463    2.5956    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1086    1.2433    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5067    1.1701    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0084    2.4771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9204    3.3581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2307    0.1591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2666    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3560    2.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5685    2.1382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7767    2.8357    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   11.9849    2.1382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1932    2.8357    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   13.1932    4.2357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4056    4.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8932    1.6233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5932    2.8357    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.0767    4.0482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1391    4.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6180    4.2357    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.9804    2.8834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.3785    2.8102    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.8802    4.1172    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.7922    4.9982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2278    4.4783    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   15.6180    1.5311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1383    1.6401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4402    3.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6527    4.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6527    5.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4402    6.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2278    5.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8609    3.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0691    4.4783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8609    2.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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M  END
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Others

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Free Base

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http://www.selleckchem.com/products/nad.html

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53-84-9

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NADIDE.cdx

$$$$
Streptomycin sulfate.cdx
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>  <URL> (1,242)
http://www.selleckchem.com/products/streptomycin-sulfate.html

>  <CAS Number> (1,242)
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Streptomycin sulfate.cdx

$$$$
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csChFnd80/09011709562D

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phosphatase

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csChFnd80/09011709562D

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$$$$
Anacetrapib.cdx
csChFnd80/09011709562D

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Leucovorin Calcium Pentahydrate

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Calcium, Calcium Folinatc, Citrovorum Factor

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Calcium salt & 5hydrate

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$$$$
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NOS

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HCl

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csChFnd80/09011709562D

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67-03-8

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Tideglusib.cdx
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  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  8  2  0  0  0  0
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 12 13  2  0  0  0  0
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 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
  7 10  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,257)
1258

>  <Formula> (1,257)
C7H16ClN5O4

>  <MolWeight> (1,257)
269.68604

>  <Item Name> (1,257)
L-NAME HCl

>  <Catalog Number> (1,257)
S2877

>  <Synonyms> (1,257)
N/A

>  <Target> (1,257)
NOS

>  <Form> (1,257)
Hydrochloride

>  <URL> (1,257)
http://www.selleckchem.com/products/l-name-hcl.html

>  <CAS Number> (1,257)
51298-62-5

>  <ALogP> (1,257)
1.463

>  <HBA_Count> (1,257)
2

>  <HBD_Count> (1,257)
3

>  <Num_RotatableBonds> (1,257)
9

>  <Name> (1,257)
L-NAME HCl.cdx

$$$$
Hygromycin B.cdx
csChFnd80/09011709562D

 40 43  0  0  0  0  0  0  0  0999 V2000
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   10.2758    2.4221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9856    3.6402    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2758    4.8583    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   12.3808    3.6402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0612    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124   11.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
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 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 17  1  0  0  0  0
 14 21  1  1  0  0  0
 21 22  1  0  0  0  0
 15 23  1  1  0  0  0
 17 24  1  6  0  0  0
 16 25  1  6  0  0  0
 19 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 19  1  0  0  0  0
 30 31  1  6  0  0  0
 29 32  1  1  0  0  0
 28 33  1  1  0  0  0
 27 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  1  6  0  0  0
  4 38  1  1  0  0  0
 27 39  1  6  0  0  0
  7 40  1  0  0  0  0
M  END
>  <Mol_ID> (1,258)
1259

>  <Formula> (1,258)
C20H37N3O13

>  <MolWeight> (1,258)
527.52008

>  <Item Name> (1,258)
Hygromycin B

>  <Catalog Number> (1,258)
S2908

>  <Synonyms> (1,258)
N/A

>  <Target> (1,258)
Antifection

>  <Form> (1,258)
Free Base

>  <URL> (1,258)
http://www.selleckchem.com/products/hygromycin-b.html

>  <CAS Number> (1,258)
31282-04-9

>  <ALogP> (1,258)
-5.97

>  <HBA_Count> (1,258)
5

>  <HBD_Count> (1,258)
11

>  <Num_RotatableBonds> (1,258)
6

>  <Name> (1,258)
Hygromycin B.cdx

$$$$
Amikacin sulfate.cdx
csChFnd80/09011709562D

 50 50  0  0  0  0  0  0  0  0999 V2000
    7.7009    9.3886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3870   10.6070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2902    9.3886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3676    8.1512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7009   11.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7976   10.5877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5977    8.1704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6817    6.9328    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3094   11.8252    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0288   11.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0288   12.6717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330   11.8061    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   14.6772   10.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.8762   11.2802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  6 11  1  0  0  0  0
  7 12  1  6  0  0  0
  7 10  1  0  0  0  0
  9 13  1  0  0  0  0
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 10 15  1  1  0  0  0
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 18 12  1  6  0  0  0
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 16 23  1  6  0  0  0
 18 24  1  0  0  0  0
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 19 26  1  0  0  0  0
 19 27  1  1  0  0  0
 20 28  1  1  0  0  0
 20 26  1  0  0  0  0
 22 29  1  0  0  0  0
 24 30  1  0  0  0  0
 25 31  1  0  0  0  0
 25 32  1  6  0  0  0
 26 33  1  6  0  0  0
 27 34  1  0  0  0  0
 29 35  1  0  0  0  0
 30 36  1  0  0  0  0
 30 37  1  1  0  0  0
 31 38  1  1  0  0  0
 31 36  1  0  0  0  0
 36 39  1  6  0  0  0
 37 40  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  2  0  0  0  0
 42 45  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  2  0  0  0  0
 47 50  1  0  0  0  0
M  END
>  <Mol_ID> (1,259)
1260

>  <Formula> (1,259)
C22H47N5O21S2

>  <MolWeight> (1,259)
781.75948

>  <Item Name> (1,259)
Amikacin disulfate

>  <Catalog Number> (1,259)
S3065

>  <Synonyms> (1,259)
N/A

>  <Target> (1,259)
Antifection

>  <Form> (1,259)
Sulfate

>  <URL> (1,259)
http://www.selleckchem.com/products/amikacin-sulfate.html

>  <CAS Number> (1,259)
39831-55-5

>  <ALogP> (1,259)
-9.64

>  <HBA_Count> (1,259)
5

>  <HBD_Count> (1,259)
13

>  <Num_RotatableBonds> (1,259)
10

>  <Name> (1,259)
Amikacin sulfate.cdx

$$$$
G-418 sulphate.cdx
csChFnd80/09011709562D

 44 44  0  0  0  0  0  0  0  0999 V2000
    8.3875    9.7952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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N/A

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Antifection

>  <Form> (1,260)
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csChFnd80/09011709562D

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Calcifediol

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>  <Synonyms> (1,261)
Calcidiol, Didrogyl, Hidroferol

>  <Target> (1,261)
Vitamin

>  <Form> (1,261)
Free Base

>  <URL> (1,261)
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Calcifediol.cdx

$$$$
DEPEN (penicillamine).cdx
csChFnd80/09011709562D

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>  <Formula> (1,262)
C5H11NO2S

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Penicillamine (Cuprimine)

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Depen, Distamine, D-Mercaptovaline, D-Penamine, Kuprenil

>  <Target> (1,262)
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Free Base

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52-67-5

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DEPEN (penicillamine).cdx

$$$$
LIQUID PRED (Lisinopril).cdx
csChFnd80/09011709562D

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1264

>  <Formula> (1,263)
C21H31N3O5

>  <MolWeight> (1,263)
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>  <Item Name> (1,263)
Lisinopril (Zestril)

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S2076

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Prinivil

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RAAS

>  <Form> (1,263)
Free Base

>  <URL> (1,263)
http://www.selleckchem.com/products/lisinopril-zestril.html

>  <CAS Number> (1,263)
83915-83-7

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LIQUID PRED (Lisinopril).cdx

$$$$
Cilazapril monohydrate.cdx
csChFnd80/09011709562D

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>  <Formula> (1,264)
C22H33N3O6

>  <MolWeight> (1,264)
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>  <Item Name> (1,264)
Cilazapril monohydrate (Inhibace)

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>  <Synonyms> (1,264)
N/A

>  <Target> (1,264)
RAAS

>  <Form> (1,264)
Monohydrate

>  <URL> (1,264)
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92077-78-6

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Cilazapril monohydrate.cdx

$$$$
Fosinopril sodium.cdx
csChFnd80/09011709562D

 40 41  0  0  0  0  0  0  0  0999 V2000
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M  END
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1266

>  <Formula> (1,265)
C30H45NNaO7P

>  <MolWeight> (1,265)
585.644331

>  <Item Name> (1,265)
Fosinopril sodium (Monopril)

>  <Catalog Number> (1,265)
S2095

>  <Synonyms> (1,265)
N/A

>  <Target> (1,265)
RAAS

>  <Form> (1,265)
Sodium Salt 

>  <URL> (1,265)
http://www.selleckchem.com/products/fosinopril-sodium-monopril.html

>  <CAS Number> (1,265)
88889-14-9

>  <ALogP> (1,265)
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>  <Name> (1,265)
Fosinopril sodium.cdx

$$$$
Dichlorphenamide.cdx
csChFnd80/09011709562D

 16 16  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,266)
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>  <Formula> (1,266)
C6H6Cl2N2O4S2

>  <MolWeight> (1,266)
305.15884

>  <Item Name> (1,266)
Dichlorphenamide (Diclofenamide)

>  <Catalog Number> (1,266)
S2177

>  <Synonyms> (1,266)
Diclofenamide

>  <Target> (1,266)
Others

>  <Form> (1,266)
Free Base

>  <URL> (1,266)
http://www.selleckchem.com/products/Dichlorphenamide(Diclofenamide).html

>  <CAS Number> (1,266)
120-97-8

>  <ALogP> (1,266)
0.569

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Dichlorphenamide.cdx

$$$$
Tobramycin.cdx
csChFnd80/09011709562D

 34 36  0  0  0  0  0  0  0  0999 V2000
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1268

>  <Formula> (1,267)
C18H37N5O9

>  <MolWeight> (1,267)
467.51448

>  <Item Name> (1,267)
Tobramycin

>  <Catalog Number> (1,267)
S2514

>  <Synonyms> (1,267)
N/A

>  <Target> (1,267)
Antifection

>  <Form> (1,267)
Free Base

>  <URL> (1,267)
http://www.selleckchem.com/products/Tobramycin(free-base).html

>  <CAS Number> (1,267)
32986-56-4

>  <ALogP> (1,267)
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>  <HBA_Count> (1,267)
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>  <Name> (1,267)
Tobramycin.cdx

$$$$
Vancomycin hydrochloride.cdx
csChFnd80/09011709562D

107115  0  0  0  0  0  0  0  0999 V2000
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Akt

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S1037.cdx

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D-glutamine.cdx
csChFnd80/09011709562D

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GluR

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Free Base

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D-glutamine.cdx

$$$$
Danofloxacin mesylate.cdx
csChFnd80/09011709562D

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>  <Formula> (1,278)
C20H24FN3O6S

>  <MolWeight> (1,278)
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Danofloxacin Mesylate

>  <Catalog Number> (1,278)
S3058

>  <Synonyms> (1,278)
N/A

>  <Target> (1,278)
Antifection

>  <Form> (1,278)
Mesylate

>  <URL> (1,278)
http://www.selleckchem.com/products/danofloxacin-mesylate.html

>  <CAS Number> (1,278)
119478-55-6

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Danofloxacin mesylate.cdx

$$$$
Pamidronate Disodium.cdx
csChFnd80/09011709562D

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Aredia

>  <Target> (1,279)
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>  <Form> (1,279)
Disodium salt

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Pamidronate Disodium.cdx

$$$$
Gabapentin hcl.cdx
csChFnd80/09011709562D

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C9H18ClNO2

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Gabapentin Hydrochloride

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Gabarone, Neurontin

>  <Target> (1,280)
GABA Receptor

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>  <URL> (1,280)
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Gabapentin hcl.cdx

$$$$
Galanthamine hydrobromide.cdx
csChFnd80/09011709562D

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1282

>  <Formula> (1,281)
C17H22BrNO3

>  <MolWeight> (1,281)
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>  <Item Name> (1,281)
Galanthamine hydrobromide

>  <Catalog Number> (1,281)
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>  <Synonyms> (1,281)
Reminyl

>  <Target> (1,281)
AChR
mAChRs

>  <Form> (1,281)
Hydrobromide

>  <URL> (1,281)
http://www.selleckchem.com/products/Galanthamine-hydrobromide.html

>  <CAS Number> (1,281)
1953-04-4

>  <ALogP> (1,281)
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Galanthamine hydrobromide.cdx

$$$$
Dorzolamide HCL.cdx
csChFnd80/09011709562D

 20 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,282)
1283

>  <Formula> (1,282)
C10H17ClN2O4S3

>  <MolWeight> (1,282)
360.90098

>  <Item Name> (1,282)
Dorzolamide HCL

>  <Catalog Number> (1,282)
S1375

>  <Synonyms> (1,282)
Trusopt, Cosopt

>  <Target> (1,282)
Carbonic Anhydrase

>  <Form> (1,282)
Hydrochloride

>  <URL> (1,282)
http://www.selleckchem.com/products/Dorzolamide-HCL.html

>  <CAS Number> (1,282)
130693-82-2

>  <ALogP> (1,282)
0.527

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>  <Name> (1,282)
Dorzolamide HCL.cdx

$$$$
Mizoribine.cdx
csChFnd80/09011709562D

 18 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,283)
1284

>  <Formula> (1,283)
C9H13N3O6

>  <MolWeight> (1,283)
259.21602

>  <Item Name> (1,283)
Mizoribine (Bredinin)

>  <Catalog Number> (1,283)
S1384

>  <Synonyms> (1,283)
HE 69

>  <Target> (1,283)
DNA/RNA Synthesis

>  <Form> (1,283)
Free Base

>  <URL> (1,283)
http://www.selleckchem.com/products/Mizoribine.html

>  <CAS Number> (1,283)
50924-49-7

>  <ALogP> (1,283)
-2.409

>  <HBA_Count> (1,283)
3

>  <HBD_Count> (1,283)
5

>  <Num_RotatableBonds> (1,283)
3

>  <Name> (1,283)
Mizoribine.cdx

$$$$
Varenicline tartrate.cdx
csChFnd80/09011709562D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,284)
1285

>  <Formula> (1,284)
C17H19N3O6

>  <MolWeight> (1,284)
361.34926

>  <Item Name> (1,284)
Varenicline tartrate

>  <Catalog Number> (1,284)
S1440

>  <Synonyms> (1,284)
Chantix, Champix

>  <Target> (1,284)
AChR

>  <Form> (1,284)
Tartrate

>  <URL> (1,284)
http://www.selleckchem.com/products/Varenicline-tartrate.html

>  <CAS Number> (1,284)
375815-87-5

>  <ALogP> (1,284)
-3.33

>  <HBA_Count> (1,284)
4

>  <HBD_Count> (1,284)
3

>  <Num_RotatableBonds> (1,284)
3

>  <Name> (1,284)
Varenicline tartrate.cdx

$$$$
ACEON (perindopril erbumine).cdx
csChFnd80/09011709562D

 33 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,285)
1286

>  <Formula> (1,285)
C23H43N3O5

>  <MolWeight> (1,285)
441.60462

>  <Item Name> (1,285)
Perindopril Erbumine (Aceon)

>  <Catalog Number> (1,285)
S1506

>  <Synonyms> (1,285)
Perindopril, Coversyl

>  <Target> (1,285)
RAAS

>  <Form> (1,285)
t-Butylamine

>  <URL> (1,285)
http://www.selleckchem.com/products/Perindopril-Erbumine(Aceon).html

>  <CAS Number> (1,285)
107133-36-8

>  <ALogP> (1,285)
0.016

>  <HBA_Count> (1,285)
4

>  <HBD_Count> (1,285)
2

>  <Num_RotatableBonds> (1,285)
9

>  <Name> (1,285)
ACEON (perindopril erbumine).cdx

$$$$
NEOPROFEN (ibuprofen lysine).cdx
csChFnd80/09011709562D

 25 24  0  0  0  0  0  0  0  0999 V2000
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NeoProfen

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COX

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Lysine

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$$$$
P529.cdx
csChFnd80/09011709562D

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P529

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mTOR

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Free Base

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P529.cdx

$$$$

csChFnd80/09011709562D

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Abacavir sulfate

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Reverse Transcriptase

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>  <URL> (1,288)
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$$$$
Oxacillin sodium monohydrate.cdx
csChFnd80/09011709562D

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Oxacillin sodium monohydrate

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N/A

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Antifection

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Sodium Salt & hydrate

>  <URL> (1,289)
http://www.selleckchem.com/products/Oxacillin-sodium-monohydrate.html

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7240-38-2

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Oxacillin sodium monohydrate.cdx

$$$$
DEPOCYT (cytarabine).cdx
csChFnd80/09011709562D

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Tanshinone I.cdx
csChFnd80/09011709562D

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>  <Target> (1,298)
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Free Base

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Tanshinone I.cdx

$$$$
Lappaconite Hydrobromide.cdx
csChFnd80/09011709562D

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>  <Formula> (1,299)
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>  <MolWeight> (1,299)
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Lappaconite Hydrobromide

>  <Catalog Number> (1,299)
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>  <Synonyms> (1,299)
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>  <Target> (1,299)
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>  <Form> (1,299)
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>  <URL> (1,299)
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Lappaconite Hydrobromide.cdx

$$$$
Fudosteine.cdx
csChFnd80/09011709562D

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>  <Formula> (1,300)
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>  <MolWeight> (1,300)
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NEURONTIN (gabapentin).cdx
csChFnd80/09011709562D

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NEURONTIN (gabapentin).cdx

$$$$
Creatinine.cdx
csChFnd80/09011709562D

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Neratinib.cdx
csChFnd80/09011709562D

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HER2, EGFR

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DNA/RNA Synthesis

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Kinesin

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 17 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,310)
1311

>  <Formula> (1,310)
C15H12O8

>  <MolWeight> (1,310)
320.25098

>  <Item Name> (1,310)
Dihydromyricetin (Ampeloptin)

>  <Catalog Number> (1,310)
S2399

>  <Synonyms> (1,310)
Ampeloptin, Ampelopsin,(+)-Ampelopsin, (+)-Dihydromyricetin

>  <Target> (1,310)
Others

>  <Form> (1,310)
Free Base

>  <URL> (1,310)
http://www.selleckchem.com/products/Dihydromyricetin-Ampeloptin.html

>  <CAS Number> (1,310)
27200-12-0

>  <ALogP> (1,310)
1.237

>  <HBA_Count> (1,310)
2

>  <HBD_Count> (1,310)
6

>  <Num_RotatableBonds> (1,310)
1

>  <Name> (1,310)
Dihydromyricetin.cdx

$$$$
Sophocarpine.cdx
csChFnd80/09011709562D

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    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8 22  1  6  0  0  0
M  END
>  <Mol_ID> (1,311)
1312

>  <Formula> (1,311)
C15H22N2O

>  <MolWeight> (1,311)
246.34798

>  <Item Name> (1,311)
Sophocarpine

>  <Catalog Number> (1,311)
S2405

>  <Synonyms> (1,311)
N/A

>  <Target> (1,311)
Others

>  <Form> (1,311)
Free Base

>  <URL> (1,311)
http://www.selleckchem.com/products/Sophocarpine.html

>  <CAS Number> (1,311)
6483-15-4

>  <ALogP> (1,311)
1.394

>  <HBA_Count> (1,311)
1

>  <HBD_Count> (1,311)
0

>  <Num_RotatableBonds> (1,311)
0

>  <Name> (1,311)
Sophocarpine.cdx

$$$$
Donepezil HCl.cdx
csChFnd80/09011709562D

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    2.7927    1.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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M  END
>  <Mol_ID> (1,312)
1313

>  <Formula> (1,312)
C24H30ClNO3

>  <MolWeight> (1,312)
415.9529

>  <Item Name> (1,312)
Donepezil HCl (Aricept)

>  <Catalog Number> (1,312)
S2462

>  <Synonyms> (1,312)
N/A

>  <Target> (1,312)
AChR

>  <Form> (1,312)
Hydrochloride

>  <URL> (1,312)
http://www.selleckchem.com/products/Donepezil-hydrochloride(Aricept).html

>  <CAS Number> (1,312)
120011-70-3

>  <ALogP> (1,312)
4.951

>  <HBA_Count> (1,312)
3

>  <HBD_Count> (1,312)
0

>  <Num_RotatableBonds> (1,312)
6

>  <Name> (1,312)
Donepezil HCl.cdx

$$$$
Neostigmine bromide.cdx
csChFnd80/09011709562D

 17 16  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0664    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,313)
1314

>  <Formula> (1,313)
C12H19BrN2O2

>  <MolWeight> (1,313)
303.19546

>  <Item Name> (1,313)
Neostigmine bromide (Prostigmin)

>  <Catalog Number> (1,313)
S2490

>  <Synonyms> (1,313)
Prostigmin, Vagostigmin

>  <Target> (1,313)
AChR

>  <Form> (1,313)
Bromide

>  <URL> (1,313)
http://www.selleckchem.com/products/Neostigmine-bromide(Prostigmin).html

>  <CAS Number> (1,313)
114-80-7

>  <ALogP> (1,313)
-1.907

>  <HBA_Count> (1,313)
2

>  <HBD_Count> (1,313)
0

>  <Num_RotatableBonds> (1,313)
3

>  <Name> (1,313)
Neostigmine bromide.cdx

$$$$
Salbutamol sulfate.cdx
csChFnd80/09011709562D

 22 21  0  0  0  0  0  0  0  0999 V2000
    6.0664    5.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,314)
1315

>  <Formula> (1,314)
C13H23NO7S

>  <MolWeight> (1,314)
337.38922

>  <Item Name> (1,314)
Salbutamol sulfate (Albuterol)

>  <Catalog Number> (1,314)
S2507

>  <Synonyms> (1,314)
Albuterol, Ventolin, Aerolin, Ventorlin, Asthalin, Asthavent

>  <Target> (1,314)
Adrenergic Receptor

>  <Form> (1,314)
Sulfate

>  <URL> (1,314)
http://www.selleckchem.com/products/Salbutamol-sulfate(Albuterol).html

>  <CAS Number> (1,314)
51022-70-9

>  <ALogP> (1,314)
0.334

>  <HBA_Count> (1,314)
0

>  <HBD_Count> (1,314)
4

>  <Num_RotatableBonds> (1,314)
5

>  <Name> (1,314)
Salbutamol sulfate.cdx

$$$$
Sulfadoxine.cdx
csChFnd80/09011709562D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5413    1.5851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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942918-07-2

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GSK1070916.cdx

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Calcium levofolinate.cdx
csChFnd80/09011709562D

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C20H21CaN7O7

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Calcium levofolinate (Calcium Folinate)

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S2588

>  <Synonyms> (1,324)
N/A

>  <Form> (1,324)
Calcium salt

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80433-71-2

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Calcium levofolinate.cdx

$$$$
ADONITOL.cdx
csChFnd80/09011709562D

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Ribitol (Adonitol)

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Free Base

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ADONITOL.cdx

$$$$
ATP disodium salt.cdx
csChFnd80/09011709562D

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1327

>  <Formula> (1,326)
C10H14N5Na2O13P3

>  <MolWeight> (1,326)
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ATP (Adenosine-Triphosphate)

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S1985

>  <Synonyms> (1,326)
N/A

>  <Target> (1,326)
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Disodium Salt

>  <URL> (1,326)
http://www.selleckchem.com/products/atp-Adenosine-Triphosphate.html

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987-65-5

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ATP disodium salt.cdx

$$$$
Procarbazine Hydrochloride.cdx
csChFnd80/09011709562D

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C12H20ClN3O

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Procarbazine hydrochloride (Matulane)

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S1995

>  <Synonyms> (1,327)
N/A

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DNA/RNA

>  <Form> (1,327)
Hydrochloride

>  <URL> (1,327)
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>  <CAS Number> (1,327)
366-70-1

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Procarbazine Hydrochloride.cdx

$$$$
SULFAPYRIDINE (sulfapyridine).cdx
csChFnd80/09011709562D

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Sulfapyridine (Dagenan)

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Coccoclase, Eubasin, Eubasinum, Haptocil

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Free Base

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0.959

>  <HBA_Count> (1,328)
3

>  <HBD_Count> (1,328)
2

>  <Num_RotatableBonds> (1,328)
3

>  <Name> (1,328)
SULFAPYRIDINE (sulfapyridine).cdx

$$$$
RGD peptide.cdx
csChFnd80/09011709562D

 24 23  0  0  0  0  0  0  0  0999 V2000
    8.4860    2.1137    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2738    1.4121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4816    3.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6982    1.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    2.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6982    4.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9106    2.1092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7028    0.0134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8581    1.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    3.5035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9106    3.5081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6938    5.6085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    2.1048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    1.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2256    2.1048    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4290    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2256    3.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    4.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    5.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6546    6.3145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6546    7.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    8.4238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8847    8.4238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
M  END
>  <Mol_ID> (1,329)
1330

>  <Formula> (1,329)
C12H22N6O6

>  <MolWeight> (1,329)
346.33968

>  <Item Name> (1,329)
RGD (Arg-Gly-Asp) Peptides

>  <Catalog Number> (1,329)
S8008

>  <Synonyms> (1,329)
Arginine-Glycine-Aspartic Acid

>  <Target> (1,329)
Integrase

>  <Form> (1,329)
Free Base

>  <URL> (1,329)
http://www.selleckchem.com/products/rgd-arg-gly-asp-peptides.html

>  <CAS Number> (1,329)
99896-85-2

>  <ALogP> (1,329)
-5.846

>  <HBA_Count> (1,329)
4

>  <HBD_Count> (1,329)
5

>  <Num_RotatableBonds> (1,329)
12

>  <Name> (1,329)
RGD peptide.cdx

$$$$
N6-methyladenosine.cdx
csChFnd80/09011709562D

 20 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.9350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    0.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2891    1.6131    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9980    2.9825    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7190    3.5519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2104    3.6825    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3568    5.0748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2508    2.7457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6814    1.4667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6202    3.0368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1897    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5820    4.1694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8731    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0855    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2980    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0855    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8731    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6606    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6606    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5104    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3  9  1  0  0  0  0
  8 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 13 19  2  0  0  0  0
 10 19  1  0  0  0  0
 15 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,330)
1331

>  <Formula> (1,330)
C11H15N5O4

>  <MolWeight> (1,330)
281.2679

>  <Item Name> (1,330)
N6-methyladenosine (m6A)

>  <Catalog Number> (1,330)
S3190

>  <Synonyms> (1,330)
N/A

>  <Target> (1,330)
Others

>  <Form> (1,330)
Free Base

>  <URL> (1,330)
http://www.selleckchem.com/products/n6-methyladenosine.html

>  <CAS Number> (1,330)
1867-73-8

>  <ALogP> (1,330)
-1.326

>  <HBA_Count> (1,330)
4

>  <HBD_Count> (1,330)
4

>  <Num_RotatableBonds> (1,330)
3

>  <Name> (1,330)
N6-methyladenosine.cdx

$$$$
Doxycycline Hydrochloride.cdx
csChFnd80/09011709562D

 35 37  0  0  0  0  0  0  0  0999 V2000
    5.4051    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.7313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    6.4313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    3.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.3313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    5.7313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    6.4313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4871    3.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.4313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    3.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    4.3313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.2385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    6.4288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.1313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.8264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.9313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.1313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.8264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    8.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    8.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  2  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  6  1  0  0  0  0
  9 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
  4 20  1  0  0  0  0
  8 21  2  0  0  0  0
 12 22  1  0  0  0  0
 16 23  2  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 18 27  1  0  0  0  0
 11 28  1  6  0  0  0
 10 29  1  6  0  0  0
 15 30  1  6  0  0  0
 13 31  1  6  0  0  0
 14 32  1  6  0  0  0
 19 33  1  6  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
M  END
>  <Mol_ID> (1,331)
1332

>  <Formula> (1,331)
C22H25ClN2O8

>  <MolWeight> (1,331)
480.8955

>  <Item Name> (1,331)
Doxycycline HCl

>  <Catalog Number> (1,331)
S4005

>  <Synonyms> (1,331)
N/A

>  <Target> (1,331)
Others

>  <Form> (1,331)
hydrochloride

>  <URL> (1,331)
http://www.selleckchem.com/products/doxycycline-hcl.html

>  <CAS Number> (1,331)
10592-13-9

>  <ALogP> (1,331)
-0.369

>  <HBA_Count> (1,331)
3

>  <HBD_Count> (1,331)
5

>  <Num_RotatableBonds> (1,331)
2

>  <Name> (1,331)
Doxycycline Hydrochloride.cdx

$$$$
Sodium Fluorophosphate.cdx
csChFnd80/09011709562D

  7  4  0  0  0  0  0  0  0  0999 V2000
    3.8538    1.4000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.8538    2.7966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8538    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2605    1.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4639    1.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.3582    1.3983    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.9582    1.3983    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
M  END
>  <Mol_ID> (1,332)
1333

>  <Formula> (1,332)
FNa2O3P

>  <MolWeight> (1,332)
143.9499042

>  <Item Name> (1,332)
Sodium Monofluorophosphate

>  <Catalog Number> (1,332)
S4013

>  <Synonyms> (1,332)
Sodium Fluorophosphate

>  <Target> (1,332)
phosphatase
Others

>  <Form> (1,332)
Disodium salt

>  <URL> (1,332)
http://www.selleckchem.com/products/sodium-monofluorophosphate.html

>  <CAS Number> (1,332)
10163-15-2

>  <ALogP> (1,332)
-2.357

>  <HBA_Count> (1,332)
0

>  <HBD_Count> (1,332)
0

>  <Num_RotatableBonds> (1,332)
0

>  <Name> (1,332)
Sodium Fluorophosphate.cdx

$$$$
netilmicin sulfate.cdx
csChFnd80/09011709562D

 91 90  0  0  0  0  0  0  0  0999 V2000
    4.0125   20.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9582   18.9312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1468   18.1823    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3897   18.8372    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4440   20.2411    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2553   20.9900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6825   20.8937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0927   16.7833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5742   18.0909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3094   22.3889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7196   18.2786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5351   19.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2966   18.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8670   20.1474    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8140   18.7386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0014   17.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2443   18.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2985   20.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1099   20.8023    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9473   16.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7087   15.9431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1654   22.2012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8542   16.1307    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.6663   16.8790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4227   16.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3683   14.8211    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5568   14.0721    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7998   14.7269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9842   13.9804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5026   12.6731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8389   13.5251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   15.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6871   11.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3112   21.0912    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.0112   19.8787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6112   22.3036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5236   21.7912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0988   20.3912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8234   16.4082    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.5234   15.1958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1234   17.6207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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Netilmicin Sulfate

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Antifection

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Sulfate

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netilmicin sulfate.cdx

$$$$
Pirarubicin.cdx
csChFnd80/09011709562D

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Pirarubicin.cdx

$$$$
Mildronate.cdx
csChFnd80/09011709562D

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Mildronate

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Free Base

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Mildronate.cdx

$$$$
Succinylcholine Chloride Dihydrate.cdx
csChFnd80/09011709562D

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Succinylcholine Chloride Dihydrate

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Suxamethonium Chloride Dihydrate

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AChR

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$$$$
Terbutaline sulfate.cdx
csChFnd80/09011709562D

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>  <Synonyms> (1,337)
N/A

>  <Target> (1,337)
Adrenergic Receptor

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Sulfate

>  <URL> (1,337)
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23031-32-5

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Terbutaline sulfate.cdx

$$$$
GM6001 (galardin, ilomastat).cdx
csChFnd80/09011709562D

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Ilomastat (GM6001, Galardin)

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Galardin, Ilomastat

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MMP

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GM6001 (galardin, ilomastat).cdx

$$$$
Ceftriaxone sodium trihydrate.cdx
csChFnd80/09011709562D

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3.5H2O
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Ceftriaxone Sodium Trihydrate

>  <Catalog Number> (1,339)
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Free Base

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Ceftriaxone sodium trihydrate.cdx

$$$$
Chloroquine phosphate.cdx
csChFnd80/09011709562D

 32 31  0  0  0  0  0  0  0  0999 V2000
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    3.6275    4.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8477    6.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    6.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8459    3.3982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    3.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0500    5.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8477    7.5865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    5.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0500    4.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    8.2873    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    3.3927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.5869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    9.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4867    8.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    7.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9116    8.2866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9116    9.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    7.5865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241   10.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3365    8.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6258    1.4433    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.0258    1.4433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6258    2.8433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6258    0.0433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2258    1.4433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0932    1.4000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.0932    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0932    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4932    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6932    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 32  2  0  0  0  0
M  END
>  <Mol_ID> (1,340)
1341

>  <Formula> (1,340)
C18H32ClN3O8P2

>  <MolWeight> (1,340)
515.862502

>  <Item Name> (1,340)
Chloroquine Phosphate

>  <Catalog Number> (1,340)
S4157

>  <Synonyms> (1,340)
N/A

>  <Target> (1,340)
Others

>  <Form> (1,340)
Diphosphate

>  <URL> (1,340)
http://www.selleckchem.com/products/chloroquine-phosphate.html

>  <CAS Number> (1,340)
50-63-5

>  <ALogP> (1,340)
3.408

>  <HBA_Count> (1,340)
1

>  <HBD_Count> (1,340)
1

>  <Num_RotatableBonds> (1,340)
8

>  <Name> (1,340)
Chloroquine phosphate.cdx

$$$$
Eprazinone 2HCl.cdx
csChFnd80/09011709562D

 30 30  0  0  0  0  0  0  0  0999 V2000
   12.8251    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.8251    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6126    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0375    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0375    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6126    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6126    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2499    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0375    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6126    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4002    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8251    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4624    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8251    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4002    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8251    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6126    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6126   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8251   11.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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   15.2499   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4624   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4624   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6748   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6748   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7561   25.7492    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
>  <Mol_ID> (1,341)
1342

>  <Formula> (1,341)
C24H34Cl2N2O2

>  <MolWeight> (1,341)
453.44496

>  <Item Name> (1,341)
Eprazinone 2HCl

>  <Catalog Number> (1,341)
S4137

>  <Synonyms> (1,341)
N/A

>  <Target> (1,341)
Free Base

>  <Form> (1,341)
Dihydrochloride

>  <URL> (1,341)
http://www.selleckchem.com/products/eprazinone-2hcl.html

>  <CAS Number> (1,341)
10402-53-6

>  <ALogP> (1,341)
4.838

>  <HBA_Count> (1,341)
2

>  <HBD_Count> (1,341)
0

>  <Num_RotatableBonds> (1,341)
9

>  <Name> (1,341)
Eprazinone 2HCl.cdx

$$$$
Sodium gluconate.cdx
csChFnd80/09011709562D

 14 12  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3624    1.3617    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
  7 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,342)
1343

>  <Formula> (1,342)
C6H11NaO7

>  <MolWeight> (1,342)
218.13711

>  <Item Name> (1,342)
Sodium Gluconate

>  <Catalog Number> (1,342)
S4174

>  <Synonyms> (1,342)
N/A

>  <Target> (1,342)
Others

>  <Form> (1,342)
Sodium salt

>  <URL> (1,342)
http://www.selleckchem.com/products/sodium-gluconate.html

>  <CAS Number> (1,342)
527-07-1

>  <ALogP> (1,342)
-4.287

>  <HBA_Count> (1,342)
0

>  <HBD_Count> (1,342)
5

>  <Num_RotatableBonds> (1,342)
5

>  <Name> (1,342)
Sodium gluconate.cdx

$$$$
Capreomycin Sulfate.cdx
csChFnd80/09011709562D

 51 51  0  0  0  0  0  0  0  0999 V2000
    7.4622    9.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    8.2322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8871    8.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8871    9.6322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746   10.3322    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2497    7.5322    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2497    6.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    5.4322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    6.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    7.5322    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4622    4.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    3.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0995    3.3322    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3119    4.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3119    5.4322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5201    3.3346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7793    2.0757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 30 32  1  0  0  0  0
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 36 30  1  0  0  0  0
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 47 48  1  0  0  0  0
 49 50  1  0  0  0  0
 50 48  1  0  0  0  0
A   51
xH2SO4
M  END
>  <Mol_ID> (1,343)
1344

>  <Formula> (1,343)
C25H44N14O7R

>  <MolWeight> (1,343)
652.70646

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$$$$
Nefopam HCl.cdx
csChFnd80/09011709562D

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C17H20ClNO

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Nefopam HCl

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Hydrochloride

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http://www.selleckchem.com/products/nefopam-hcl.html

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Nefopam HCl.cdx

$$$$
Paromomycin Sulfate.cdx
csChFnd80/09011709562D

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C23H47N5O18S

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Paromomycin Sulfate

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N/A

>  <Target> (1,345)
Antifection

>  <Form> (1,345)
Sulfate

>  <URL> (1,345)
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1263-89-4

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Paromomycin Sulfate.cdx

$$$$

csChFnd80/09011709562D

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C26H24N6O4S

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Proflavine Hemisulfate

>  <Catalog Number> (1,346)
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>  <Synonyms> (1,346)
N/A

>  <Target> (1,346)
Antifection

>  <Form> (1,346)
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$$$$
Bismuth subcitrate potassium.cdx
csChFnd80/09011709562D

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C12H10BiK5O14+2

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Bismuth Subcitrate Potassium

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Bismuth subcitrate potassium.cdx

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Clodronate disodium.cdx
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CH2Cl2Na2O6P2

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Clodronate Disodium

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N/A

>  <Target> (1,348)
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Disodium salt

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22560-50-5, 10596-23-3(free base)

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Clodronate disodium.cdx

$$$$
Ribostamycin Sulfate.cdx
csChFnd80/09011709562D

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>  <Formula> (1,349)
C17H36N4O14S

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Ribostamycin Sulfate

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>  <Target> (1,349)
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>  <Form> (1,349)
Sulfate

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>  <CAS Number> (1,349)
53797-35-6

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Ribostamycin Sulfate.cdx

$$$$
tetramisole hydrochloride.cdx
csChFnd80/09011709562D

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C11H13ClN2S

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Tetramisole HCl

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S4094

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N/A

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Hydrochloride

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5086-74-8, 5036-02-2(free base)

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tetramisole hydrochloride.cdx

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Apramycin Sulfate.cdx
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M  END
>  <Mol_ID> (1,351)
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>  <Formula> (1,351)
C21H43N5O15S

>  <MolWeight> (1,351)
637.65562

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Apramycin Sulfate

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S4254

>  <Synonyms> (1,351)
N/A

>  <Target> (1,351)
Antifection

>  <Form> (1,351)
Sulfate

>  <URL> (1,351)
http://www.selleckchem.com/products/apramycin-sulfate.html

>  <CAS Number> (1,351)
65710-07-8

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-7.63

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Apramycin Sulfate.cdx

$$$$
Fosbretabulin disodium (Combretastatin A-4 phosphate disodium, CA4P disodium).cdx
csChFnd80/09011709562D

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M  END
>  <Mol_ID> (1,352)
1353

>  <Formula> (1,352)
C18H19Na2O8P

>  <MolWeight> (1,352)
440.291961

>  <Item Name> (1,352)
Fosbretabulin (Combretastatin A4 Phosphate,

>  <Catalog Number> (1,352)
S7204

>  <Synonyms> (1,352)
N/A

>  <Target> (1,352)
Microtubule Associated

>  <Form> (1,352)
Disodium salt

>  <URL> (1,352)
http://www.selleckchem.com/products/fosbretabulin-disodium-combretastatin-a-4-phosphate-

>  <CAS Number> (1,352)
168555-66-6

>  <ALogP> (1,352)
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>  <Name> (1,352)
Fosbretabulin disodium (Combretastatin A-4 phosphate disodi

$$$$
Ro 31-8220 mesylate.cdx
csChFnd80/09011709562D

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M  END
>  <Mol_ID> (1,353)
1354

>  <Formula> (1,353)
C26H27N5O5S2

>  <MolWeight> (1,353)
553.65308

>  <Item Name> (1,353)
Ro 31-8220 Mesylate

>  <Catalog Number> (1,353)
S7207

>  <Synonyms> (1,353)
Bisindolylmaleimide IX Mesylate

>  <Target> (1,353)
PKC

>  <Form> (1,353)
Mesylate

>  <URL> (1,353)
http://www.selleckchem.com/products/ro-31-8220-mesylate.html

>  <CAS Number> (1,353)
138489-18-6

>  <ALogP> (1,353)
3.452

>  <HBA_Count> (1,353)
2

>  <HBD_Count> (1,353)
2

>  <Num_RotatableBonds> (1,353)
7

>  <Name> (1,353)
Ro 31-8220 mesylate.cdx

$$$$
Bardoxolone Methyl.cdx
csChFnd80/09011709562D

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M  END
>  <Mol_ID> (1,354)
1355

>  <Formula> (1,354)
C32H43NO4

>  <MolWeight> (1,354)
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>  <Item Name> (1,354)
Bardoxolone Methyl

>  <Catalog Number> (1,354)
S8078

>  <Synonyms> (1,354)
RTA 402, TP-155, NSC 713200, CDDO Methyl Ester

>  <Target> (1,354)
I¦ÊB/IKK

>  <Form> (1,354)
Free Base

>  <URL> (1,354)
http://www.selleckchem.com/products/bardoxolone-methyl.html

>  <CAS Number> (1,354)
218600-53-4

>  <ALogP> (1,354)
5.798

>  <HBA_Count> (1,354)
4

>  <HBD_Count> (1,354)
0

>  <Num_RotatableBonds> (1,354)
2

>  <Name> (1,354)
Bardoxolone Methyl.cdx

$$$$
Dorsomorphin dihydrochloride(BML-275,Compound C).cdx
csChFnd80/09011709562D

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AMPK

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$$$$
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$$$$
tolazamide.cdx
csChFnd80/09011709562D

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1156-19-0

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tolazamide.cdx

$$$$
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>  <Formula> (1,358)
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>  <Target> (1,358)
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>  <CAS Number> (1,358)
163521-08-2

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$$$$
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csChFnd80/09011709562D

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AZ191.cdx

$$$$
ASP3026   structure.cdx
csChFnd80/09011709562D

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ASP3026

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ALK

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ASP3026   structure.cdx

$$$$
LDN193189 HCl.cdx
csChFnd80/09011709562D

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C25H23ClN6

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LDN193189 HCl

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TGF-beta/Smad

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LDN193189 HCl.cdx

$$$$
Leupeptin hemisulfate .cdx
csChFnd80/09011709562D

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M  END
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Leupeptin Hemisulfate

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Serine Protease

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Hemisulfate

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Leupeptin hemisulfate .cdx

$$$$
Puromycin dihydrochloride.cdx
csChFnd80/09011709562D

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   30.4513    6.3618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 33 27  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 25 36  1  6  0  0  0
M  CFW  11 BOND_GSTEREO 5
M  END
>  <Mol_ID> (1,363)
1364

>  <Formula> (1,363)
C22H31Cl2N7O5

>  <MolWeight> (1,363)
544.43144

>  <Item Name> (1,363)
Puromycin 2HCl

>  <Catalog Number> (1,363)
S7417

>  <Synonyms> (1,363)
N/A

>  <Target> (1,363)
Antifection

>  <Form> (1,363)
Dihydrochloride

>  <URL> (1,363)
http://www.selleckchem.com/products/Puromycin-2HCl.html

>  <CAS Number> (1,363)
58-58-2

>  <ALogP> (1,363)
0.586

>  <HBA_Count> (1,363)
6

>  <HBD_Count> (1,363)
4

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8

>  <Name> (1,363)
Puromycin dihydrochloride.cdx

$$$$
BMS863233.cdx
csChFnd80/09011709562D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.9699    5.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3322    4.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 13  4  1  0  0  0  0
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 13 15  2  0  0  0  0
 13 12  1  0  0  0  0
 16 11  1  6  0  0  0
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 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,364)
1365

>  <Formula> (1,364)
C14H13Cl2N3O2

>  <MolWeight> (1,364)
326.17792

>  <Item Name> (1,364)
XL413 (BMS-863233)

>  <Catalog Number> (1,364)
S7547

>  <Synonyms> (1,364)
N/A

>  <Target> (1,364)
CDK

>  <Form> (1,364)
Hydrochloride

>  <URL> (1,364)
http://www.selleckchem.com/products/xl413-bms-863233.html

>  <CAS Number> (1,364)
1169562-71-3

>  <ALogP> (1,364)
2.537

>  <HBA_Count> (1,364)
3

>  <HBD_Count> (1,364)
2

>  <Num_RotatableBonds> (1,364)
1

>  <Name> (1,364)
BMS863233.cdx

$$$$
Pepstatin A.cdx
csChFnd80/09011709562D

 48 47  0  0  0  0  0  0  0  0999 V2000
   20.6114    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3990    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1865    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  6  7  1  0  0  0  0
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 10  9  1  6  0  0  0
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  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
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  5 22  2  0  0  0  0
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 29 36  2  0  0  0  0
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 39 46  1  6  0  0  0
 41 47  1  0  0  0  0
 41 48  2  0  0  0  0
 35 39  1  0  0  0  0
M  END
>  <Mol_ID> (1,365)
1366

>  <Formula> (1,365)
C34H63N5O9

>  <MolWeight> (1,365)
685.89212

>  <Item Name> (1,365)
Pepstatin A

>  <Catalog Number> (1,365)
S7381

>  <Synonyms> (1,365)
N/A

>  <Target> (1,365)
HIV Protease

>  <Form> (1,365)
Free Base

>  <URL> (1,365)
http://www.selleckchem.com/products/pepstatin-a.html

>  <CAS Number> (1,365)
26305-03-3

>  <ALogP> (1,365)
2.301

>  <HBA_Count> (1,365)
6

>  <HBD_Count> (1,365)
7

>  <Num_RotatableBonds> (1,365)
22

>  <Name> (1,365)
Pepstatin A.cdx

$$$$
Rilmenidine phosphate.cdx
csChFnd80/09011709562D

 18 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,366)
1367

>  <Formula> (1,366)
C10H19N2O5P

>  <MolWeight> (1,366)
278.242021

>  <Item Name> (1,366)
Rilmenidine Phosphate

>  <Catalog Number> (1,366)
S7548

>  <Synonyms> (1,366)
N/A

>  <Target> (1,366)
Others

>  <Form> (1,366)
Phosphate

>  <URL> (1,366)
http://www.selleckchem.com/products/rilmenidine-phosphate.html

>  <CAS Number> (1,366)
85409-38-7

>  <ALogP> (1,366)
1.296

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>  <Name> (1,366)
Rilmenidine phosphate.cdx

$$$$
Micafungin sodium.cdx
csChFnd80/09011709562D

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M  END
>  <Mol_ID> (1,367)
1368

>  <Formula> (1,367)
C56H70N9NaO23S

>  <MolWeight> (1,367)
1292.25627

>  <Item Name> (1,367)
Micafungin Sodium

>  <Catalog Number> (1,367)
S4287

>  <Synonyms> (1,367)
FK463 Sodium

>  <Target> (1,367)
Antifection

>  <Form> (1,367)
Sodium Salt

>  <URL> (1,367)
http://www.selleckchem.com/products/micafungin-sodium.html

>  <CAS Number> (1,367)
208538-73-2

>  <ALogP> (1,367)
-2.974

>  <HBA_Count> (1,367)
13

>  <HBD_Count> (1,367)
15

>  <Num_RotatableBonds> (1,367)
19

>  <Name> (1,367)
Micafungin sodium.cdx

$$$$
Amifostine .cdx
csChFnd80/09011709562D

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M  END
>  <Mol_ID> (1,368)
1369

>  <Formula> (1,368)
C5H21N2O6PS

>  <MolWeight> (1,368)
268.268801

>  <Item Name> (1,368)
Amifostine

>  <Catalog Number> (1,368)
S4298

>  <Synonyms> (1,368)
N/A

>  <Target> (1,368)
Others

>  <Form> (1,368)
Trihydrate

>  <URL> (1,368)
http://www.selleckchem.com/products/amifostine.html

>  <CAS Number> (1,368)
112901-68-5

>  <ALogP> (1,368)
-1.471

>  <HBA_Count> (1,368)
0

>  <HBD_Count> (1,368)
2

>  <Num_RotatableBonds> (1,368)
7

>  <Name> (1,368)
Amifostine .cdx

$$$$
Biapenem.cdx
csChFnd80/09011709562D

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M  END
>  <Mol_ID> (1,369)
1370

>  <Formula> (1,369)
C15H18N4O4S

>  <MolWeight> (1,369)
350.39282

>  <Item Name> (1,369)
Biapenem

>  <Catalog Number> (1,369)
S1370

>  <Synonyms> (1,369)
L-627, LJC10627

>  <Target> (1,369)
Antifection

>  <Form> (1,369)
Free Base

>  <URL> (1,369)
http://www.selleckchem.com/products/Biapenem.html

>  <CAS Number> (1,369)
120410-24-4

>  <ALogP> (1,369)
-2.248

>  <HBA_Count> (1,369)
2

>  <HBD_Count> (1,369)
1

>  <Num_RotatableBonds> (1,369)
4

>  <Name> (1,369)
Biapenem.cdx

$$$$
Daptomycin.cdx
csChFnd80/09011709562D

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M  END
>  <Mol_ID> (1,370)
1371

>  <Formula> (1,370)
C72H101N17O26

>  <MolWeight> (1,370)
1620.67064

>  <Item Name> (1,370)
Daptomycin

>  <Catalog Number> (1,370)
S1373

>  <Synonyms> (1,370)
LY146032

>  <Target> (1,370)
Others

>  <Form> (1,370)
Free Base

>  <URL> (1,370)
http://www.selleckchem.com/products/Daptomycin.html

>  <CAS Number> (1,370)
103060-53-3

>  <ALogP> (1,370)
-7.895

>  <HBA_Count> (1,370)
21

>  <HBD_Count> (1,370)
18

>  <Num_RotatableBonds> (1,370)
35

>  <Name> (1,370)
Daptomycin.cdx

$$$$
Teicoplanin.cdx
csChFnd80/09011709562D

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M  END
>  <Mol_ID> (1,374)
1375

>  <Formula> (1,374)
C31H42FN3O12

>  <MolWeight> (1,374)
667.6764832

>  <Item Name> (1,374)
Z-DEVD-FMK

>  <Catalog Number> (1,374)
S7312

>  <Synonyms> (1,374)
Caspase-3 Inhibitor

>  <Target> (1,374)
Caspase

>  <Form> (1,374)
Free Base

>  <URL> (1,374)
http://www.selleckchem.com/products/z-devd-fmk.html

>  <CAS Number> (1,374)
210344-95-9

>  <ALogP> (1,374)
1.347

>  <HBA_Count> (1,374)
12

>  <HBD_Count> (1,374)
3

>  <Num_RotatableBonds> (1,374)
24

>  <Name> (1,374)
Z-DEVD-FMK.cdx

$$$$
Heparin sodium.cdx
csChFnd80/09011709562D

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A   16
R
A   42
R
A   84
*
A   85
*
M  END
>  <Mol_ID> (1,375)
1376

>  <Formula> (1,375)
C33H47N3O39R4S6-8

>  <MolWeight> (1,375)
1302.11298

>  <Item Name> (1,375)
Heparin sodium

>  <Catalog Number> (1,375)
S1346

>  <Synonyms> (1,375)
N/A

>  <Target> (1,375)
Others

>  <Form> (1,375)
Sodium salt

>  <URL> (1,375)
http://www.selleckchem.com/products/Heparin-sodium.html

>  <CAS Number> (1,375)
9041-08-1

>  <ALogP> (1,375)
-22.565

>  <HBA_Count> (1,375)
13

>  <HBD_Count> (1,375)
7

>  <Num_RotatableBonds> (1,375)
27

>  <Name> (1,375)
Heparin sodium.cdx

$$$$
Nedaplatin.cdx
csChFnd80/09011709562D

  8  6  0  0  0  0  0  0  0  0999 V2000
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A    7
;H3N
A    8
;H3N
M  END
>  <Mol_ID> (1,376)
1377

>  <Formula> (1,376)
C2H2O3PtR2

>  <MolWeight> (1,376)
269.11348

>  <Item Name> (1,376)
Nedaplatin

>  <Catalog Number> (1,376)
S1826

>  <Synonyms> (1,376)
N/A

>  <Target> (1,376)
DNA/RNA Synthesis

>  <Form> (1,376)
Free Base

>  <URL> (1,376)
http://www.selleckchem.com/products/nedaplatin-aqupla.html

>  <CAS Number> (1,376)
95734-82-0

>  <ALogP> (1,376)
1.142

>  <HBA_Count> (1,376)
3

>  <HBD_Count> (1,376)
0

>  <Num_RotatableBonds> (1,376)
0

>  <Name> (1,376)
Nedaplatin.cdx

$$$$
ENMD-2076 L-(+)-Tartaric acid.cdx
csChFnd80/09011709562D

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M  END
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>  <Formula> (1,377)
C25H31N7O6

>  <MolWeight> (1,377)
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>  <Item Name> (1,377)
ENMD-2076 L-(+)-Tartaric acid

>  <Catalog Number> (1,377)
S2018

>  <Synonyms> (1,377)
N/A

>  <Target> (1,377)
FLT3

>  <Form> (1,377)
L-(+)-Tartaric acid salt

>  <URL> (1,377)
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>  <CAS Number> (1,377)
1291074-87-7

>  <ALogP> (1,377)
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>  <Name> (1,377)
ENMD-2076 L-(+)-Tartaric acid.cdx

$$$$
Blasticidin S hydrochloride.cdx
csChFnd80/09011709562D

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M  END
>  <Mol_ID> (1,378)
1379

>  <Formula> (1,378)
C17H27ClN8O5

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>  <Item Name> (1,378)
Blasticidin S HCl

>  <Catalog Number> (1,378)
S7419

>  <Synonyms> (1,378)
Blasticidine S HCl

>  <Target> (1,378)
DNA/RNA Synthesis

>  <Form> (1,378)
hydrochloride salt

>  <URL> (1,378)
http://www.selleckchem.com/products/blasticidin-s-hcl.html

>  <CAS Number> (1,378)
3513-03-9

>  <ALogP> (1,378)
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>  <Name> (1,378)
Blasticidin S hydrochloride.cdx

$$$$
Hydroxychloroquine sulfate.cdx
csChFnd80/09011709562D

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>  <Mol_ID> (1,379)
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>  <Formula> (1,379)
C18H28ClN3O5S

>  <MolWeight> (1,379)
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>  <Item Name> (1,379)
Hydroxychloroquine Sulfate

>  <Catalog Number> (1,379)
S4430

>  <Synonyms> (1,379)
N/A

>  <Target> (1,379)
Autophagy

>  <Form> (1,379)
Sulfate

>  <URL> (1,379)
http://www.selleckchem.com/products/hydroxychloroquine-sulfate.html

>  <CAS Number> (1,379)
747-36-4

>  <ALogP> (1,379)
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>  <Name> (1,379)
Hydroxychloroquine sulfate.cdx

$$$$
Isepamicin sulfate.cdx
csChFnd80/09011709562D

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Isepamicine (Isepamycin, sch21420) Sulphate

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csChFnd80/09011709562D

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Salirasib.cdx
csChFnd80/09011709562D

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Rho

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Salirasib.cdx

$$$$
Pemetrexed disodium hydrate.cdx
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LY-231514 Disodium Hydrate

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DHFR

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LB-100.cdx

$$$$
PF-00080665.cdx
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1386

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C26H35N7O6S

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PD 0332991 (Palbociclib) Isethionate

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S1579

>  <Synonyms> (1,385)
N/A

>  <Target> (1,385)
CDK

>  <Form> (1,385)
Isethionate

>  <URL> (1,385)
http://www.selleckchem.com/products/pd-0332991-palbociclib-isethionate.html

>  <CAS Number> (1,385)
827022-33-3, 571190-30-2(free base)

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PF-00080665.cdx

$$$$
Naloxone HCl dihydrate.cdx
csChFnd80/09011709562D

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1387

>  <Formula> (1,386)
C19H26ClNO6

>  <MolWeight> (1,386)
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>  <Item Name> (1,386)
Naloxone HCl Dihydrate

>  <Catalog Number> (1,386)
S4501

>  <Synonyms> (1,386)
N/A

>  <Target> (1,386)
Opioid Receptor

>  <Form> (1,386)
Hydrochloride dihydrate

>  <URL> (1,386)
http://www.selleckchem.com/products/naloxone-hcl-dihydrate.html

>  <CAS Number> (1,386)
51481-60-8

>  <ALogP> (1,386)
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>  <Name> (1,386)
Naloxone HCl dihydrate.cdx

$$$$
Dexamethasone sodium phosphate.cdx
csChFnd80/09011709562D

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>  <Mol_ID> (1,387)
1388

>  <Formula> (1,387)
C22H28FNa2O8P

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>  <Item Name> (1,387)
Dexamethasone Sodium Phosphate

>  <Catalog Number> (1,387)
S4028

>  <Synonyms> (1,387)
N/A

>  <Target> (1,387)
IL Receptor

>  <Form> (1,387)
Disodium salt

>  <URL> (1,387)
http://www.selleckchem.com/products/dexamethasone-sodium-phosphate.html

>  <CAS Number> (1,387)
55203-24-2

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Dexamethasone sodium phosphate.cdx

$$$$
S2597-Oseltamivir phosphate.cdx
csChFnd80/09011709562D

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Oseltamivir Phosphate

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Antifection

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Histamine Phosphate

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N/A

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Histamine Receptor

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Diphosphate

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ERK

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csChFnd80/09011709562D

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$$$$
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csChFnd80/09011709562D

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dihydrochloride

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$$$$
Pimavanserin (ACP-103).cdx
csChFnd80/09011709562D

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$$$$
BEC Hydrochloride.cdx
csChFnd80/09011709562D

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>  <Target> (1,433)
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hydrochloride salt

>  <URL> (1,433)
http://www.selleckchem.com/products/bec-hydrochloride.html

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$$$$
AZD3965.cdx
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>  <Target> (1,434)
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1448671-31-5

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AZD3965.cdx

$$$$
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csChFnd80/09011709562D

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PD-1/PD-L1

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Free Base

>  <URL> (1,435)
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PD-1PD-L1 inhibitor 1.cdx

$$$$
LJH685.cdx
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S6 Kinase

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$$$$
GSK2141795.cdx
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M  END
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C18H16Cl2F2N4O2

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Uprosertib (GSK2141795)

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S7492

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GSK795

>  <Target> (1,437)
Akt

>  <Form> (1,437)
Free Base

>  <URL> (1,437)
http://www.selleckchem.com/products/gsk2141795.html

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$$$$
Wnt agonist 1 HCl.cdx
csChFnd80/09011709562D

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>  <Formula> (1,438)
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N/A

>  <Target> (1,438)
Wnt/beta-catenin

>  <Form> (1,438)
Hydrochloride 

>  <URL> (1,438)
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Wnt agonist 1 HCl.cdx

$$$$
MCC950.cdx
csChFnd80/09011709562D

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>  <Formula> (1,439)
C20H23N2NaO5S

>  <MolWeight> (1,439)
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MCC950(CP-456773)

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>  <Synonyms> (1,439)
CP-456773

>  <Target> (1,439)
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>  <Form> (1,439)
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>  <URL> (1,439)
http://www.selleckchem.com/products/mcc950-sodium-salt.html

>  <CAS Number> (1,439)
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$$$$
ON123300.cdx
csChFnd80/09011709562D

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>  <Name> (1,440)
ON123300.cdx

$$$$
EPZ011989.cdx
csChFnd80/09011709562D

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MLN2480.cdx

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PF-CBP1.cdx
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Acalabrutinib.cdx
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Histone Methyltransferase

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$$$$
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$$$$
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csChFnd80/09011709562D

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Pluripotin (SC1).cdx

$$$$
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AG-221 (Enasidenib).cdx

$$$$
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>  <Formula> (1,483)
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>  <Item Name> (1,483)
Cefotaxime sodium

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>  <Synonyms> (1,483)
N/A

>  <Target> (1,483)
Antifection

>  <Form> (1,483)
Sodium Salt

>  <URL> (1,483)
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$$$$
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csChFnd80/09011709562D

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>  <Formula> (1,484)
C12H11N5

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6-Benzylaminopurine

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>  <Synonyms> (1,484)
N/A

>  <Target> (1,484)
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>  <Form> (1,484)
Free Base

>  <URL> (1,484)
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>  <CAS Number> (1,484)
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6-Benzylaminopurine.cdx

$$$$
4-Aminobenzoic acid.cdx
csChFnd80/09011709562D

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>  <Formula> (1,485)
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>  <MolWeight> (1,485)
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para-Aminobenzoic acid

>  <Target> (1,485)
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>  <Form> (1,485)
Free Base

>  <URL> (1,485)
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4-Aminobenzoic acid.cdx

$$$$
Fenofibric acid.cdx
csChFnd80/09011709562D

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1487

>  <Formula> (1,486)
C17H15ClO4

>  <MolWeight> (1,486)
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NSC 281318, Trilipix, FNF acid

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$$$$
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csChFnd80/09011709562D

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>  <Formula> (1,487)
C16H14O3

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Fenbufen

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S4526

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Lederfen, CL-82204

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COX

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Free Base

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36330-85-5

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Fenbufen.cdx

$$$$
C-DIM12.cdx
csChFnd80/09011709562D

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>  <Formula> (1,488)
C23H17ClN2

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>  <Item Name> (1,488)
C-DIM12

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>  <Target> (1,488)
Immunology & Inflammation 

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C-DIM12.cdx

$$$$
Dihydrostreptomycin sulfate.cdx
csChFnd80/09011709562D

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M  END
>  <Mol_ID> (1,492)
1493

>  <Formula> (1,492)
C6H13Li3O11

>  <MolWeight> (1,492)
281.98382

>  <Item Name> (1,492)
Citric acid trilithium salt tetrahydrate

>  <Catalog Number> (1,492)
S4519

>  <Synonyms> (1,492)
Trilithium citrate tetrahydrate, Lithium citrate tribasic tetrahydrate

>  <Target> (1,492)
Others

>  <Form> (1,492)
Free Base

>  <URL> (1,492)
http://www.selleckchem.com/products/citric-acid-trilithium-salt-tetrahydrate.html

>  <CAS Number> (1,492)
6080-58-6

>  <ALogP> (1,492)
-1.875

>  <HBA_Count> (1,492)
6

>  <HBD_Count> (1,492)
0

>  <Num_RotatableBonds> (1,492)
8

>  <Name> (1,492)
Citric acid trilithium salt tetrahydrate.cdx

$$$$
4-Aminoantipyrine.cdx
csChFnd80/09011709562D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.4537    4.2097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3297    5.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7610    6.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,493)
1494

>  <Formula> (1,493)
C11H13N3O

>  <MolWeight> (1,493)
203.24042

>  <Item Name> (1,493)
4-Aminoantipyrine

>  <Catalog Number> (1,493)
S4509

>  <Synonyms> (1,493)
Ampyrone, NSC 60242, Metapirazone, Solnapyrin-A, Solvapyrin-A, Minoazophene, Aminoazophene, Aminoant

>  <Target> (1,493)
Orhers

>  <Form> (1,493)
Free Base

>  <URL> (1,493)
http://www.selleckchem.com/products/4-aminoantipyrine.html

>  <CAS Number> (1,493)
83-07-8

>  <ALogP> (1,493)
0.021

>  <HBA_Count> (1,493)
1

>  <HBD_Count> (1,493)
1

>  <Num_RotatableBonds> (1,493)
1

>  <Name> (1,493)
4-Aminoantipyrine.cdx

$$$$
Ethylparaben.cdx
csChFnd80/09011709562D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,494)
1495

>  <Formula> (1,494)
C9H10O3

>  <MolWeight> (1,494)
166.1739

>  <Item Name> (1,494)
Ethylparaben

>  <Catalog Number> (1,494)
S4525

>  <Synonyms> (1,494)
Ethyl parahydroxybenzoate, Ethyl 4-hydroxybenzoate

>  <Target> (1,494)
Antifection

>  <Form> (1,494)
Free Base

>  <URL> (1,494)
http://www.selleckchem.com/products/ethylparaben.html

>  <CAS Number> (1,494)
120-47-8

>  <ALogP> (1,494)
1.792

>  <HBA_Count> (1,494)
2

>  <HBD_Count> (1,494)
1

>  <Num_RotatableBonds> (1,494)
3

>  <Name> (1,494)
Ethylparaben.cdx

$$$$
Iopamidol.cdx
csChFnd80/09011709562D

 31 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,495)
1496

>  <Formula> (1,495)
C17H22I3N3O8

>  <MolWeight> (1,495)
777.08529

>  <Item Name> (1,495)
Iopamidol

>  <Catalog Number> (1,495)
S4532

>  <Synonyms> (1,495)
Iopamiro, Isovue, Iopamiron, Niopam, Solutrast

>  <Target> (1,495)
Others

>  <Form> (1,495)
Free Base

>  <URL> (1,495)
http://www.selleckchem.com/products/iopamidol.html

>  <CAS Number> (1,495)
60166-93-0

>  <ALogP> (1,495)
-1.187

>  <HBA_Count> (1,495)
3

>  <HBD_Count> (1,495)
8

>  <Num_RotatableBonds> (1,495)
10

>  <Name> (1,495)
Iopamidol.cdx

$$$$
Nitrofurantoin.cdx
csChFnd80/09011709562D

 17 18  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,496)
1497

>  <Formula> (1,496)
C8H6N4O5

>  <MolWeight> (1,496)
238.15704

>  <Item Name> (1,496)
Nitrofurantoin

>  <Catalog Number> (1,496)
S4536

>  <Synonyms> (1,496)
Macrodantin, Furadantine, Furadonine

>  <Target> (1,496)
Antifection

>  <Form> (1,496)
Free Base

>  <URL> (1,496)
http://www.selleckchem.com/products/nitrofurantoin.html

>  <CAS Number> (1,496)
67-20-9

>  <ALogP> (1,496)
0.105

>  <HBA_Count> (1,496)
4

>  <HBD_Count> (1,496)
1

>  <Num_RotatableBonds> (1,496)
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>  <Name> (1,496)
Nitrofurantoin.cdx

$$$$
SBI-0640756.cdx
csChFnd80/09011709562D

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csChFnd80/09011709562D

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Biocide 470F, Methylacetopyronone

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Free Base

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csChFnd80/09011709562D

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csChFnd80/09011709562D

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csChFnd80/09011709562D

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csChFnd80/09011709562D

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cAMP

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S4579

>  <Synonyms> (1,504)
m-dihydroxybenzene, 3-hydroxyphenol

>  <Target> (1,504)
Antifection

>  <Form> (1,504)
Free Base

>  <URL> (1,504)
http://www.selleckchem.com/products/resorcinol.html

>  <CAS Number> (1,504)
108-46-3

>  <ALogP> (1,504)
1.346

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0

>  <HBD_Count> (1,504)
2

>  <Num_RotatableBonds> (1,504)
0

>  <Name> (1,504)
Resorcinol.cdx

$$$$
Aminoguanidine (hydrochloride).cdx
csChFnd80/09011709562D

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>  <Mol_ID> (1,505)
1506

>  <Formula> (1,505)
CH7ClN4

>  <MolWeight> (1,505)
110.54608

>  <Item Name> (1,505)
Aminoguanidine (hydrochloride)

>  <Catalog Number> (1,505)
S4548

>  <Synonyms> (1,505)
Pimagedine, Guanyl hydrazine, Hydrazinecarboximidamide, Imino semicarbazide, Monoaminoguanidine

>  <Target> (1,505)
Others

>  <Form> (1,505)
hydrochloride

>  <URL> (1,505)
http://www.selleckchem.com/products/aminoguanidine-hydrochloride.html

>  <CAS Number> (1,505)
1937-19-5

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Aminoguanidine (hydrochloride).cdx

$$$$
Diethylcarbamazine (citrate).cdx
csChFnd80/09011709562D

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M  END
>  <Mol_ID> (1,506)
1507

>  <Formula> (1,506)
C16H29N3O8

>  <MolWeight> (1,506)
391.41676

>  <Item Name> (1,506)
Diethylcarbamazine (citrate)

>  <Catalog Number> (1,506)
S4564

>  <Synonyms> (1,506)
N/A

>  <Target> (1,506)
Antifection

>  <Form> (1,506)
Free Base

>  <URL> (1,506)
http://www.selleckchem.com/products/diethylcarbamazine-citrate.html

>  <CAS Number> (1,506)
1642-54-2

>  <ALogP> (1,506)
-3.918

>  <HBA_Count> (1,506)
4

>  <HBD_Count> (1,506)
0

>  <Num_RotatableBonds> (1,506)
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>  <Name> (1,506)
Diethylcarbamazine (citrate).cdx

$$$$
Danthron.cdx
csChFnd80/09011709562D

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>  <Mol_ID> (1,507)
1508

>  <Formula> (1,507)
C14H8O4

>  <MolWeight> (1,507)
240.21092

>  <Item Name> (1,507)
Danthron

>  <Catalog Number> (1,507)
S4561

>  <Synonyms> (1,507)
chrysazin, Antrapurol

>  <Target> (1,507)
Others

>  <Form> (1,507)
Free Base

>  <URL> (1,507)
http://www.selleckchem.com/products/danthron.html

>  <CAS Number> (1,507)
117-10-2

>  <ALogP> (1,507)
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2

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>  <Name> (1,507)
Danthron.cdx

$$$$
Trihexyphenidyl (hydrochloride).cdx
csChFnd80/09011709562D

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1509

>  <Formula> (1,508)
C20H32ClNO

>  <MolWeight> (1,508)
337.92718

>  <Item Name> (1,508)
Trihexyphenidyl hydrochloride

>  <Catalog Number> (1,508)
S4542

>  <Synonyms> (1,508)
Benzhexol hydrochloride, Artane hydrochloride

>  <Target> (1,508)
AChR

>  <Form> (1,508)
hydrochloride

>  <URL> (1,508)
http://www.selleckchem.com/products/trihexyphenidyl-hydrochloride.html

>  <CAS Number> (1,508)
52-49-3

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0

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>  <Name> (1,508)
Trihexyphenidyl (hydrochloride).cdx

$$$$
Trimetazidine (dihydrochloride).cdx
csChFnd80/09011709562D

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>  <Mol_ID> (1,509)
1510

>  <Formula> (1,509)
C14H24Cl2N2O3

>  <MolWeight> (1,509)
339.25796

>  <Item Name> (1,509)
Trimetazidine dihydrochloride

>  <Catalog Number> (1,509)
S4543

>  <Synonyms> (1,509)
Yoshimilon, Kyurinett, Vastarel F

>  <Target> (1,509)
Others

>  <Form> (1,509)
Dihydrochloride

>  <URL> (1,509)
http://www.selleckchem.com/products/trimetazidine-dihydrochloride.html

>  <CAS Number> (1,509)
13171-25-0

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>  <Name> (1,509)
Trimetazidine (dihydrochloride).cdx

$$$$
Pantoprazole sodium.cdx
csChFnd80/09011709562D

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C16H14F2N3NaO4S

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Pantoprazole sodium

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>  <Synonyms> (1,510)
SKF96022 sodium, BY-1023 sodium

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Proton Pump

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Free Base

>  <URL> (1,510)
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$$$$
Salicylic acid.cdx
csChFnd80/09011709562D

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C7H6O3

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2-Hydroxybenzoic acid

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COX

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Free Base

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Salicylic acid.cdx

$$$$
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csChFnd80/09011709562D

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BI-78D3

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JNK

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Free Base

>  <URL> (1,512)
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BI-78D3.cdx

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csChFnd80/09011709562D

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1514

>  <Formula> (1,513)
C10H5F3N4O

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FCCP

>  <Catalog Number> (1,513)
S8276

>  <Synonyms> (1,513)
Trifluoromethoxy carbonylcyanide phenylhydrazone

>  <Target> (1,513)
ATPase

>  <Form> (1,513)
Free Base

>  <URL> (1,513)
http://www.selleckchem.com/products/fccp.html

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370-86-5

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FCCP.cdx

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csChFnd80/09011709562D

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ONO5046, LY544349, EI546

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Serine Protease

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csChFnd80/09011709562D

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$$$$
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PDE

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PF-8380.cdx

$$$$
Methylene Blue.cdx
csChFnd80/09011709562D

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Methylene Blue

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Basic Blue 9, Tetramethylthionine chloride, methylthioninium chloride, CI-52015

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Free Base

>  <URL> (1,517)
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61-73-4

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Methylene Blue.cdx

$$$$
APTSTAT3-9R.cdx
csChFnd80/09011709562D

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>  <Item Name> (1,528)
Fluphenazine (dihydrochloride)

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S4569

>  <Synonyms> (1,528)
Prolixin

>  <Target> (1,528)
Dopamine Receptor

>  <Form> (1,528)
dihydrochloride

>  <URL> (1,528)
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>  <CAS Number> (1,528)
146-56-5

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$$$$
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csChFnd80/09011709562D

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Free Base

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$$$$
S4565 Diiodohydroxyquinoline.cdx
csChFnd80/09011709562D

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$$$$
S4559 Cloxiquine.cdx
csChFnd80/09011709562D

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C9H6ClNO

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S4558 Citiolone.cdx
csChFnd80/09011709562D

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>  <Formula> (1,532)
C6H9NO2S

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S4556 Carzenide.cdx
csChFnd80/09011709562D

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S4553 Bronopol.cdx
csChFnd80/09011709562D

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$$$$
S4549 Antimonyl (potassium tartrate trihydrate).cdx
csChFnd80/09011709562D

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M  END
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>  <Formula> (1,535)
C8H10K2O15Sb2

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>  <Item Name> (1,535)
Antimonyl (potassium tartrate trihydrate)

>  <Catalog Number> (1,535)
S4549

>  <Synonyms> (1,535)
Tartar emetic

>  <Target> (1,535)
Others

>  <Form> (1,535)
Free Base

>  <URL> (1,535)
http://www.selleckchem.com/products/antimonyl-potassium-tartrate-trihydrate.html

>  <CAS Number> (1,535)
28300-74-5

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S4549 Antimonyl (potassium tartrate trihydrate).cdx

$$$$
S4516 (+)-Camphor.cdx
csChFnd80/09011709562D

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M  END
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1537

>  <Formula> (1,536)
C10H16O

>  <MolWeight> (1,536)
152.23344

>  <Item Name> (1,536)
(+)-Camphor

>  <Catalog Number> (1,536)
S4516

>  <Synonyms> (1,536)
N/A

>  <Target> (1,536)
TRPV

>  <Form> (1,536)
Free Base

>  <URL> (1,536)
http://www.selleckchem.com/products/camphor.html

>  <CAS Number> (1,536)
464-49-3

>  <ALogP> (1,536)
2.075

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>  <Name> (1,536)
S4516 (+)-Camphor.cdx

$$$$
S4594 Cephalothin.cdx
csChFnd80/09011709562D

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M  END
>  <Mol_ID> (1,537)
1538

>  <Formula> (1,537)
C16H15N2NaO6S2

>  <MolWeight> (1,537)
418.41987

>  <Item Name> (1,537)
Cephalothin

>  <Catalog Number> (1,537)
S4594

>  <Synonyms> (1,537)
Cefalotin

>  <Target> (1,537)
Antifection

>  <Form> (1,537)
Free Base

>  <URL> (1,537)
http://www.selleckchem.com/products/cephalothin.html

>  <CAS Number> (1,537)
58-71-9

>  <ALogP> (1,537)
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>  <HBD_Count> (1,537)
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>  <Name> (1,537)
S4594 Cephalothin.cdx

$$$$
S4593 Chlormadinone acetate.cdx
csChFnd80/09011709562D

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M  END
>  <Mol_ID> (1,538)
1539

>  <Formula> (1,538)
C23H29ClO4

>  <MolWeight> (1,538)
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>  <Item Name> (1,538)
Chlormadinone acetate

>  <Catalog Number> (1,538)
S4593

>  <Synonyms> (1,538)
Gestafortin

>  <Target> (1,538)
Estrogen/progestogen 

>  <Form> (1,538)
Free Base

>  <URL> (1,538)
http://www.selleckchem.com/products/chlormadinone-acetate.html

>  <CAS Number> (1,538)
302-22-7

>  <ALogP> (1,538)
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>  <Name> (1,538)
S4593 Chlormadinone acetate.cdx

$$$$
Tyloxapol.cdx
csChFnd80/09011709562D

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A   61
m
A   62
m
A   63
m
A   64
n
A   65
m=6-8;n<=5
M  END
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>  <Formula> (1,539)
C51H80O6R5

>  <MolWeight> (1,539)
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Tyloxapol

>  <Catalog Number> (1,539)
S4578

>  <Synonyms> (1,539)
Triton WR1339

>  <Target> (1,539)
Others

>  <Form> (1,539)
Free Base

>  <URL> (1,539)
http://www.selleckchem.com/products/tyloxapol.html

>  <CAS Number> (1,539)
25301-02-4

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Tyloxapol.cdx

$$$$
Halothane.cdx
csChFnd80/09011709562D

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>  <Item Name> (1,540)
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S4570

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Narcotane

>  <Target> (1,540)
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>  <Form> (1,540)
Free Base

>  <URL> (1,540)
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151-67-7

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>  <HBD_Count> (1,540)
0

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>  <Name> (1,540)
Halothane.cdx

$$$$
Terpin (hydrate).cdx
csChFnd80/09011709562D

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1542

>  <Formula> (1,541)
C10H22O3

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Terpin (hydrate)

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S4577

>  <Synonyms> (1,541)
N/A

>  <Target> (1,541)
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>  <Form> (1,541)
Free Base

>  <URL> (1,541)
http://www.selleckchem.com/products/terpin-hydrate.html

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2451-01-6

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Terpin (hydrate).cdx

$$$$
Triacetin.cdx
csChFnd80/09011709562D

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1543

>  <Formula> (1,542)
C9H14O6

>  <MolWeight> (1,542)
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S4581

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Glycerol triacetate, Glyceryl triacetate, Glycerin triacetate, 1,2,3-Triacetoxypropane

>  <Target> (1,542)
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>  <Form> (1,542)
Free Base

>  <URL> (1,542)
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102-76-1

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Triacetin.cdx

$$$$
Xylitol.cdx
csChFnd80/09011709562D

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1544

>  <Formula> (1,543)
C5H12O5

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Xylitol

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S4546

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Adonitol, Ribitol, Xylite, D-Xylitol, Adonite

>  <Target> (1,543)
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>  <Form> (1,543)
Free Base

>  <URL> (1,543)
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Xylitol.cdx

$$$$
Urethane.cdx
csChFnd80/09011709562D

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>  <Mol_ID> (1,544)
1545

>  <Formula> (1,544)
C3H7NO2

>  <MolWeight> (1,544)
89.09318

>  <Item Name> (1,544)
Urethane

>  <Catalog Number> (1,544)
S4544

>  <Synonyms> (1,544)
Carbamic acid ethyl ester, Ethyl carbamate, Ethylurethane

>  <Target> (1,544)
Others

>  <Form> (1,544)
Free Base

>  <URL> (1,544)
http://www.selleckchem.com/products/urethane.html

>  <CAS Number> (1,544)
51-79-6

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>  <Name> (1,544)
Urethane.cdx

$$$$
GSK2292767.cdx
csChFnd80/09011709562D

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1546

>  <Formula> (1,545)
C24H28N6O5S

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GSK2292767

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S7938

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N/A

>  <Target> (1,545)
PI3K

>  <Form> (1,545)
Free Base

>  <URL> (1,545)
http://www.selleckchem.com/products/gsk2292767.html

>  <CAS Number> (1,545)
1254036-66-2

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>  <Mol_ID> (1,550)
1551

>  <Formula> (1,550)
C36H42ClN3O6

>  <MolWeight> (1,550)
648.18818

>  <Item Name> (1,550)
Lercanidipine (hydrochloride)

>  <Catalog Number> (1,550)
S4597

>  <Synonyms> (1,550)
Zanidip (hydrochloride), Masnidipine (hydrochloride)

>  <Target> (1,550)
Calcium Channel

>  <Form> (1,550)
hydrochloride

>  <URL> (1,550)
http://www.selleckchem.com/products/lercanidipine-hydrochloride.html

>  <CAS Number> (1,550)
132866-11-6

>  <ALogP> (1,550)
6.514

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4

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1

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14

>  <Name> (1,550)
S4597 Lercanidipine (hydrochloride).cdx

$$$$
S4596 Cefixime.cdx
csChFnd80/09011709562D

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M  END
>  <Mol_ID> (1,551)
1552

>  <Formula> (1,551)
C16H15N5O7S2

>  <MolWeight> (1,551)
453.4496

>  <Item Name> (1,551)
Cefixime

>  <Catalog Number> (1,551)
S4596

>  <Synonyms> (1,551)
Cefixima, Cefiximum, Cephoral, Cefspan, FR-17027, FK-027, CL-284635

>  <Target> (1,551)
Antifection

>  <Form> (1,551)
Free Base

>  <URL> (1,551)
http://www.selleckchem.com/products/cefixime.html

>  <CAS Number> (1,551)
79350-37-1

>  <ALogP> (1,551)
-0.651

>  <HBA_Count> (1,551)
7

>  <HBD_Count> (1,551)
2

>  <Num_RotatableBonds> (1,551)
8

>  <Name> (1,551)
S4596 Cefixime.cdx

$$$$
S4595 Cefazolin (sodium).cdx
csChFnd80/09011709562D

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>  <Mol_ID> (1,552)
1553

>  <Formula> (1,552)
C14H13N8NaO4S3

>  <MolWeight> (1,552)
476.48899

>  <Item Name> (1,552)
Cefazolin Sodium

>  <Catalog Number> (1,552)
S4595

>  <Synonyms> (1,552)
cefazoline sodium, cephazolin sodium, Ancef

>  <Target> (1,552)
Antifection

>  <Form> (1,552)
Free Base

>  <URL> (1,552)
http://www.selleckchem.com/products/cefazolin-sodium.html

>  <CAS Number> (1,552)
27164-46-1

>  <ALogP> (1,552)
-2.807

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7

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1

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7

>  <Name> (1,552)
S4595 Cefazolin (sodium).cdx

$$$$
S4591 Nitroxoline.cdx
csChFnd80/09011709562D

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>  <Mol_ID> (1,553)
1554

>  <Formula> (1,553)
C9H6N2O3

>  <MolWeight> (1,553)
190.15554

>  <Item Name> (1,553)
Nitroxoline

>  <Catalog Number> (1,553)
S4591

>  <Synonyms> (1,553)
8-Hydroxy-5-nitroquinoline, 5-nitroquinolin-8-ol, 5-Nitro-8-quinolinol|5-Nitro-8-hydroxyquinoline

>  <Target> (1,553)
Topoisomerase

>  <Form> (1,553)
Free Base

>  <URL> (1,553)
http://www.selleckchem.com/products/nitroxoline.html

>  <CAS Number> (1,553)
4008-48-4

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1.668

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1

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1

>  <Name> (1,553)
S4591 Nitroxoline.cdx

$$$$
S4585 Succinylsulfathiazole.cdx
csChFnd80/09011709562D

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>  <Mol_ID> (1,554)
1555

>  <Formula> (1,554)
C13H13N3O5S2

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Succinylsulfathiazole

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Succinylsulphathiazole

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Antifection

>  <Form> (1,554)
Free Base

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http://www.selleckchem.com/products/succinylsulfathiazole.html

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116-43-8

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csChFnd80/09011709562D

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C11H14O3

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Butylparaben

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S4584

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Butyl parahydroxybenzoate, Butyl paraben, Butyl 4-hydroxybenzoate

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Antifection

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Free Base

>  <URL> (1,555)
http://www.selleckchem.com/products/butylparaben.html

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94-26-8

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S4584 Butylparaben.cdx

$$$$
S4583 Butamben.cdx
csChFnd80/09011709562D

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C11H15NO2

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Butamben

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S4583

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Butyl 4-aminobenzoate

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Free Base

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94-25-7

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S4583 Butamben.cdx

$$$$
S4580 Hydroquinone.cdx
csChFnd80/09011709562D

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1558

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C6H6O2

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Hydroquinone

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Quinol, 1,4-Benzenediol, 1,4-Dihydroxybenzene, HQ

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ROS

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Free Base

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123-31-9

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S4580 Hydroquinone.cdx

$$$$
S4576 Sulfabenzamide.cdx
csChFnd80/09011709562D

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1559

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C13H12N2O3S

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Sulfabenzamide

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S4576

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Sultrin, N-Sulfanilylbenzamide

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Antifection

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Free Base

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http://www.selleckchem.com/products/sulfabenzamide.html

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127-71-9

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S4576 Sulfabenzamide.cdx

$$$$
S4575 Pralidoxime (chloride).cdx
csChFnd80/09011709562D

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C7H9ClN2O

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Pralidoxime (chloride)

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S4575

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2-PAM (chloride)

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AChR

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Free Base

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$$$$
Cefuroxime sodium.cdx
csChFnd80/09011709562D

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>  <Formula> (1,560)
C16H15N4NaO8S

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>  <Item Name> (1,560)
Cefuroxime sodium

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N/A

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Antifection

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Cefuroxime sodium.cdx

$$$$
S4619 Itopride hydrochloride.cdx
csChFnd80/09011709562D

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1562

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C20H27ClN2O4

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Itopride hydrochloride

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S4619

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Ganaton, HSR803

>  <Target> (1,561)
AChR

>  <Form> (1,561)
hydrochloride

>  <URL> (1,561)
http://www.selleckchem.com/products/itopride-hydrochloride.html

>  <CAS Number> (1,561)
122892-31-3

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S4619 Itopride hydrochloride.cdx

$$$$
S4574 Piperazine.cdx
csChFnd80/09011709562D

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1563

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C4H10N2

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Piperazine

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S4574

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1,4-Diazacyclohexane, Diethylenediamine, exahydropyrazine, Piperazidine

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GABA Receptor

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Free Base

>  <URL> (1,562)
http://www.selleckchem.com/products/piperazine.html

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110-85-0

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-0.795

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0

>  <Name> (1,562)
S4574 Piperazine.cdx

$$$$
Sisomicin sulfate.cdx
csChFnd80/09011709562D

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>  <Mol_ID> (1,563)
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>  <Formula> (1,563)
C38H84N10O34S5

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>  <Item Name> (1,563)
Sisomicin sulfate

>  <Catalog Number> (1,563)
S4540

>  <Synonyms> (1,563)
N/A

>  <Target> (1,563)
Antifectio

>  <Form> (1,563)
Free Base

>  <URL> (1,563)
http://www.selleckchem.com/products/sisomicin-sulfate.html

>  <CAS Number> (1,563)
53179-09-2

>  <ALogP> (1,563)
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Sisomicin sulfate.cdx

$$$$
S4589 Amodiaquin (dihydrochloride dihydrate).cdx
csChFnd80/09011709562D

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M  END
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1565

>  <Formula> (1,564)
C20H28Cl3N3O3

>  <MolWeight> (1,564)
464.81362

>  <Item Name> (1,564)
Amodiaquin (dihydrochloride dihydrate)

>  <Catalog Number> (1,564)
S4589

>  <Synonyms> (1,564)
N/A

>  <Target> (1,564)
Transferase,Histone 

>  <Form> (1,564)
dihydrochloride dihydrate

>  <URL> (1,564)
http://www.selleckchem.com/products/amodiaquin-dihydrochloride-dihydrate.html

>  <CAS Number> (1,564)
6398-98-7

>  <ALogP> (1,564)
5.109

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>  <HBD_Count> (1,564)
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>  <Num_RotatableBonds> (1,564)
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>  <Name> (1,564)
S4589 Amodiaquin (dihydrochloride dihydrate).cdx

$$$$
NQDI-1.cdx
csChFnd80/09011709562D

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M  END
>  <Mol_ID> (1,565)
1566

>  <Formula> (1,565)
C19H13NO4

>  <MolWeight> (1,565)
319.31082

>  <Item Name> (1,565)
NQDI-1

>  <Catalog Number> (1,565)
S8289

>  <Synonyms> (1,565)
N/A

>  <Target> (1,565)
Caspase

>  <Form> (1,565)
Free Base

>  <URL> (1,565)
http://www.selleckchem.com/products/nqdi-1.html

>  <CAS Number> (1,565)
175026-96-7

>  <ALogP> (1,565)
2.469

>  <HBA_Count> (1,565)
4

>  <HBD_Count> (1,565)
1

>  <Num_RotatableBonds> (1,565)
3

>  <Name> (1,565)
NQDI-1.cdx

$$$$
S4632 Hexachlorophene.cdx
csChFnd80/09011709562D

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M  END
>  <Mol_ID> (1,566)
1567

>  <Formula> (1,566)
C13H6Cl6O2

>  <MolWeight> (1,566)
406.90354

>  <Item Name> (1,566)
Hexachlorophene

>  <Catalog Number> (1,566)
S4632

>  <Synonyms> (1,566)
Hexachlorofen, Fostril, Nabac, pHisoHex

>  <Target> (1,566)
Potassium Channel

>  <Form> (1,566)
Free Base

>  <URL> (1,566)
http://www.selleckchem.com/products/hexachlorophene.html

>  <CAS Number> (1,566)
70-30-4

>  <ALogP> (1,566)
7.307

>  <HBA_Count> (1,566)
0

>  <HBD_Count> (1,566)
2

>  <Num_RotatableBonds> (1,566)
2

>  <Name> (1,566)
S4632 Hexachlorophene.cdx

$$$$
S4630 Diazoxide.cdx
csChFnd80/09011709562D

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M  END
>  <Mol_ID> (1,567)
1568

>  <Formula> (1,567)
C8H7ClN2O2S

>  <MolWeight> (1,567)
230.67138

>  <Item Name> (1,567)
Diazoxide

>  <Catalog Number> (1,567)
S4630

>  <Synonyms> (1,567)
Sch-6783, SRG-95213, Proglycem

>  <Target> (1,567)
Potassium Channel

>  <Form> (1,567)
Free Base

>  <URL> (1,567)
http://www.selleckchem.com/products/diazoxide.html

>  <CAS Number> (1,567)
364-98-7

>  <ALogP> (1,567)
1.196

>  <HBA_Count> (1,567)
3

>  <HBD_Count> (1,567)
1

>  <Num_RotatableBonds> (1,567)
0

>  <Name> (1,567)
S4630 Diazoxide.cdx

$$$$
S4629 Chlorotrianisene.cdx
csChFnd80/09011709562D

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M  END
>  <Mol_ID> (1,568)
1569

>  <Formula> (1,568)
C23H21ClO3

>  <MolWeight> (1,568)
380.86404

>  <Item Name> (1,568)
Chlorotrianisene

>  <Catalog Number> (1,568)
S4629

>  <Synonyms> (1,568)
tri-p-anisylchloroethylene, tris(p-methoxyphenyl)chloroethylene, TACE, CTA

>  <Target> (1,568)
Estrogen/progestogen Receptor

>  <Form> (1,568)
Free Base

>  <URL> (1,568)
http://www.selleckchem.com/products/chlorotrianisene.html

>  <CAS Number> (1,568)
569-57-3

>  <ALogP> (1,568)
5.614

>  <HBA_Count> (1,568)
3

>  <HBD_Count> (1,568)
0

>  <Num_RotatableBonds> (1,568)
6

>  <Name> (1,568)
S4629 Chlorotrianisene.cdx

$$$$
S4628 (+-)-Sulfinpyrazone.cdx
csChFnd80/09011709562D

 29 32  0  0  0  0  0  0  0  0999 V2000
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>  <Formula> (1,569)
C23H20N2O3S

>  <MolWeight> (1,569)
404.4815

>  <Item Name> (1,569)
(+/-)-Sulfinpyrazone

>  <Catalog Number> (1,569)
S4628

>  <Synonyms> (1,569)
G-28315, NSC 75925

>  <Target> (1,569)
COX

>  <Form> (1,569)
Free Base

>  <URL> (1,569)
http://www.selleckchem.com/products/sulfinpyrazone.html

>  <CAS Number> (1,569)
57-96-5

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S4628 (+-)-Sulfinpyrazone.cdx

$$$$
S4626 ETHOSUXIMIDE.cdx
csChFnd80/09011709562D

 10 10  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,570)
1571

>  <Formula> (1,570)
C7H11NO2

>  <MolWeight> (1,570)
141.16774

>  <Item Name> (1,570)
Ethosuximide

>  <Catalog Number> (1,570)
S4626

>  <Synonyms> (1,570)
N/A

>  <Target> (1,570)
Calcium Channel

>  <Form> (1,570)
Free Base

>  <URL> (1,570)
http://www.selleckchem.com/products/ethosuximide.html

>  <CAS Number> (1,570)
77-67-8

>  <ALogP> (1,570)
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>  <HBA_Count> (1,570)
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1

>  <Num_RotatableBonds> (1,570)
1

>  <Name> (1,570)
S4626 ETHOSUXIMIDE.cdx

$$$$
S4618 Fenoldopam (mesylate).cdx
csChFnd80/09011709562D

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M  END
>  <Mol_ID> (1,571)
1572

>  <Formula> (1,571)
C17H20ClNO6S

>  <MolWeight> (1,571)
401.8618

>  <Item Name> (1,571)
Fenoldopam (mesylate)

>  <Catalog Number> (1,571)
S4618

>  <Synonyms> (1,571)
SKF 82526 (mesylate), Fenoldopam methanesulfonate, Corlopam mesylate

>  <Target> (1,571)
Dopamine Receptor

>  <Form> (1,571)
mesylate

>  <URL> (1,571)
http://www.selleckchem.com/products/fenoldopam-mesylate.html

>  <CAS Number> (1,571)
67227-57-0

>  <ALogP> (1,571)
2.639

>  <HBA_Count> (1,571)
0

>  <HBD_Count> (1,571)
4

>  <Num_RotatableBonds> (1,571)
1

>  <Name> (1,571)
S4618 Fenoldopam (mesylate).cdx

$$$$
S4617 Dextromethorphan hydrobromide hydrate.cdx
csChFnd80/09011709562D

 23 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,572)
1573

>  <Formula> (1,572)
C18H28BrNO2

>  <MolWeight> (1,572)
370.32442

>  <Item Name> (1,572)
Dextromethorphan (hydrobromide hydrate)

>  <Catalog Number> (1,572)
S4617

>  <Synonyms> (1,572)
Dextromethorphan hydrobromide monohydrate

>  <Target> (1,572)
AChR

>  <Form> (1,572)
hydrobromide

>  <URL> (1,572)
http://www.selleckchem.com/products/dextromethorphan-hydrobromide-hydrate.html

>  <CAS Number> (1,572)
6700-34-1

>  <ALogP> (1,572)
3.958

>  <HBA_Count> (1,572)
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>  <HBD_Count> (1,572)
0

>  <Num_RotatableBonds> (1,572)
1

>  <Name> (1,572)
S4617 Dextromethorphan hydrobromide hydrate.cdx

$$$$
Tubercidin.cdx
csChFnd80/09011709562D

 19 21  0  0  0  0  0  0  0  0999 V2000
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M  CFW  11 BOND_GSTEREO 5
M  END
>  <Mol_ID> (1,573)
1574

>  <Formula> (1,573)
C11H14N4O4

>  <MolWeight> (1,573)
266.25326

>  <Item Name> (1,573)
Tubercidin

>  <Catalog Number> (1,573)
S8095

>  <Synonyms> (1,573)
7-deaza-adenosine

>  <Target> (1,573)
DNA/RNA Synthesis

>  <Form> (1,573)
Free Base

>  <URL> (1,573)
http://www.selleckchem.com/products/tubercidin.html

>  <CAS Number> (1,573)
69-33-0

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>  <Name> (1,573)
Tubercidin.cdx

$$$$
L755507.cdx
csChFnd80/09011709562D

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1575

>  <Formula> (1,574)
C30H40N4O6S

>  <MolWeight> (1,574)
584.7268

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L755507

>  <Catalog Number> (1,574)
S7974

>  <Synonyms> (1,574)
N/A

>  <Target> (1,574)
Adrenergic Receptor

>  <Form> (1,574)
Free Base

>  <URL> (1,574)
http://www.selleckchem.com/products/l755507.html

>  <CAS Number> (1,574)
159182-43-1

>  <ALogP> (1,574)
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L755507.cdx

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S4582 Eflornithine  hydrochloride  hydrate.cdx
csChFnd80/09011709562D

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>  <Mol_ID> (1,575)
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>  <Formula> (1,575)
C6H15ClF2N2O3

>  <MolWeight> (1,575)
236.6447064

>  <Item Name> (1,575)
Eflornithine hydrochloride hydrate

>  <Catalog Number> (1,575)
S4582

>  <Synonyms> (1,575)
Difluoromethylornithine hydrochloride hydrate

>  <Target> (1,575)
Decarboxylase

>  <Form> (1,575)
hydrochloride hydrate

>  <URL> (1,575)
http://www.selleckchem.com/products/eflornithine-hydrochloride-hydrate.html

>  <CAS Number> (1,575)
96020-91-6

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S4582 Eflornithine  hydrochloride  hydrate.cdx

$$$$
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csChFnd80/09011709562D

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>  <Mol_ID> (1,576)
1577

>  <Formula> (1,576)
C17H14BrN3O2S

>  <MolWeight> (1,576)
404.28096

>  <Item Name> (1,576)
Lesinurad

>  <Catalog Number> (1,576)
S4640

>  <Synonyms> (1,576)
RDEA 594, RDEA-594, RDEA594

>  <Target> (1,576)
Others

>  <Form> (1,576)
Free Base

>  <URL> (1,576)
http://www.selleckchem.com/products/lesinurad.html

>  <CAS Number> (1,576)
878672-00-5

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0

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S4640 Lesinurad.cdx

$$$$
S4612 Dapson.cdx
csChFnd80/09011709562D

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>  <Mol_ID> (1,577)
1578

>  <Formula> (1,577)
C12H12N2O2S

>  <MolWeight> (1,577)
248.30088

>  <Item Name> (1,577)
Dapson

>  <Catalog Number> (1,577)
S4612

>  <Synonyms> (1,577)
Dapsone, 4,4¡ä-Diaminodiphenyl sulfone, 4,4¡ä-Sulfonyldianiline, 4-Aminophenyl sulfone, Bis sulfone,

>  <Target> (1,577)
Antifection

>  <Form> (1,577)
Free Base

>  <URL> (1,577)
http://www.selleckchem.com/products/dapson.html

>  <CAS Number> (1,577)
80-08-0

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2

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>  <Name> (1,577)
S4612 Dapson.cdx

$$$$
S4610 Mebendazole.cdx
csChFnd80/09011709562D

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>  <Mol_ID> (1,578)
1579

>  <Formula> (1,578)
C16H13N3O3

>  <MolWeight> (1,578)
295.29272

>  <Item Name> (1,578)
Mebendazole

>  <Catalog Number> (1,578)
S4610

>  <Synonyms> (1,578)
Vermox, Telmin, Pantelmin, Mebenvet

>  <Target> (1,578)
Antifection

>  <Form> (1,578)
Free Base

>  <URL> (1,578)
http://www.selleckchem.com/products/mebendazole.html

>  <CAS Number> (1,578)
31431-39-7

>  <ALogP> (1,578)
3.055

>  <HBA_Count> (1,578)
4

>  <HBD_Count> (1,578)
2

>  <Num_RotatableBonds> (1,578)
4

>  <Name> (1,578)
S4610 Mebendazole.cdx

$$$$
S4605 Folic acid.cdx
csChFnd80/09011709562D

 32 34  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,579)
1580

>  <Formula> (1,579)
C19H19N7O6

>  <MolWeight> (1,579)
441.39746

>  <Item Name> (1,579)
Folic acid

>  <Catalog Number> (1,579)
S4605

>  <Synonyms> (1,579)
Folacin, Vitamin B9, Vitamin M, Pteroylglutamic acid, Folate

>  <Target> (1,579)
Vitamin

>  <Form> (1,579)
Free Base

>  <URL> (1,579)
http://www.selleckchem.com/products/folic-acid.html

>  <CAS Number> (1,579)
59-30-3

>  <ALogP> (1,579)
-0.232

>  <HBA_Count> (1,579)
7

>  <HBD_Count> (1,579)
4

>  <Num_RotatableBonds> (1,579)
9

>  <Name> (1,579)
S4605 Folic acid.cdx

$$$$
S4604 Levofloxacin hydrate.cdx
csChFnd80/09011709562D

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A   27
0.5H2O
M  END
>  <Mol_ID> (1,580)
1581

>  <Formula> (1,580)
C18H20FN3O4R

>  <MolWeight> (1,580)
361.3675032

>  <Item Name> (1,580)
Levofloxacin hydrate

>  <Catalog Number> (1,580)
S4604

>  <Synonyms> (1,580)
Levofloxacin hemihydrate, Levaquin hydrate, Tavanic hydrate, Quixin hydrate, Iquix hydrate,

>  <Target> (1,580)
Topoisomerase

>  <Form> (1,580)
hydrate

>  <URL> (1,580)
http://www.selleckchem.com/products/levofloxacin-hydrate.html

>  <CAS Number> (1,580)
138199-71-0

>  <ALogP> (1,580)
-0.64

>  <HBA_Count> (1,580)
3

>  <HBD_Count> (1,580)
0

>  <Num_RotatableBonds> (1,580)
2

>  <Name> (1,580)
S4604 Levofloxacin hydrate.cdx

$$$$
S4603 Gallic acid.cdx
csChFnd80/09011709562D

 12 12  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,581)
1582

>  <Formula> (1,581)
C7H6O5

>  <MolWeight> (1,581)
170.11954

>  <Item Name> (1,581)
Gallic acid

>  <Catalog Number> (1,581)
S4603

>  <Synonyms> (1,581)
3,4,5-Trihydroxybenzoic acid, Gallate, Benzoic acid

>  <Target> (1,581)
ROS

>  <Form> (1,581)
Free Base

>  <URL> (1,581)
http://www.selleckchem.com/products/gallic-acid.html

>  <CAS Number> (1,581)
149-91-7

>  <ALogP> (1,581)
0.733

>  <HBA_Count> (1,581)
1

>  <HBD_Count> (1,581)
3

>  <Num_RotatableBonds> (1,581)
1

>  <Name> (1,581)
S4603 Gallic acid.cdx

$$$$
S4609 Diflunisal.cdx
csChFnd80/09011709562D

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M  END
>  <Mol_ID> (1,582)
1583

>  <Formula> (1,582)
C13H8F2O3

>  <MolWeight> (1,582)
250.1976264

>  <Item Name> (1,582)
Diflunisal

>  <Catalog Number> (1,582)
S4609

>  <Synonyms> (1,582)
Dolobid, Dolobis, Flovacil, Fluniget

>  <Target> (1,582)
COX

>  <Form> (1,582)
Free Base

>  <URL> (1,582)
http://www.selleckchem.com/products/diflunisal.html

>  <CAS Number> (1,582)
22494-42-4

>  <ALogP> (1,582)
3.147

>  <HBA_Count> (1,582)
1

>  <HBD_Count> (1,582)
1

>  <Num_RotatableBonds> (1,582)
2

>  <Name> (1,582)
S4609 Diflunisal.cdx

$$$$
S4638 Desogestrel.cdx
csChFnd80/09011709562D

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bromide

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$$$$
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csChFnd80/09011709562D

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S4652 Sulisobenzone.cdx

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>  <Item Name> (1,591)
Cefmenoxime hydrochloride

>  <Catalog Number> (1,591)
S4647

>  <Synonyms> (1,591)
Cefmenoxime hemihydrochloride, SCE-1365 hemihydrochloride

>  <Target> (1,591)
Antifection

>  <Form> (1,591)
hydrochloride

>  <URL> (1,591)
http://www.selleckchem.com/products/cefmenoxime-hydrochloride.html

>  <CAS Number> (1,591)
75738-58-8

>  <ALogP> (1,591)
-1.031

>  <HBA_Count> (1,591)
18

>  <HBD_Count> (1,591)
4

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>  <Name> (1,591)
S4647 Cefmenoxime hydrochloride.cdx

$$$$
S4588 Docusate (Sodium).cdx
csChFnd80/09011709562D

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1593

>  <Formula> (1,592)
C20H37NaO7S

>  <MolWeight> (1,592)
444.55835

>  <Item Name> (1,592)
Docusate Sodium

>  <Catalog Number> (1,592)
S4588

>  <Synonyms> (1,592)
Aerosol OT, Bis(2-ethylhexyl) sulfosuccinate sodium salt, Constonate

>  <Target> (1,592)
Opioid Receptor

>  <Form> (1,592)
sodium salt

>  <URL> (1,592)
http://www.selleckchem.com/products/docusate-sodium.html

>  <CAS Number> (1,592)
577-11-7

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3.172

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0

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>  <Name> (1,592)
S4588 Docusate (Sodium).cdx

$$$$
FOMEPIZOLE (fomepizole).cdx
csChFnd80/09011709562D

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M  END
>  <Mol_ID> (1,593)
1594

>  <Formula> (1,593)
C4H6N2

>  <MolWeight> (1,593)
82.10384

>  <Item Name> (1,593)
Fomepizole (Antizol)

>  <Catalog Number> (1,593)
S1717

>  <Synonyms> (1,593)
4-methylpyrazole, Antizol, Antizol-Vet

>  <Target> (1,593)
5-alpha Reductase

>  <Form> (1,593)
Free Base

>  <URL> (1,593)
http://www.selleckchem.com/products/Fomepizole(Antizol).html

>  <CAS Number> (1,593)
7554-65-6

>  <ALogP> (1,593)
0.76

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1

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1

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0

>  <Name> (1,593)
FOMEPIZOLE (fomepizole).cdx

$$$$
S4657 Eslicarbazepine Acetate.cdx
csChFnd80/09011709562D

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M  END
>  <Mol_ID> (1,594)
1595

>  <Formula> (1,594)
C17H16N2O3

>  <MolWeight> (1,594)
296.32054

>  <Item Name> (1,594)
Eslicarbazepine Acetate

>  <Catalog Number> (1,594)
S4657

>  <Synonyms> (1,594)
BIA 2093, Zebinix, Exalief, Stedesa, Aptiom

>  <Target> (1,594)
Others

>  <Form> (1,594)
Free Base

>  <URL> (1,594)
http://www.selleckchem.com/products/eslicarbazepine-acetate.html

>  <CAS Number> (1,594)
236395-14-5

>  <ALogP> (1,594)
2.4

>  <HBA_Count> (1,594)
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>  <HBD_Count> (1,594)
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>  <Name> (1,594)
S4657 Eslicarbazepine Acetate.cdx

$$$$
S4645 Armodafinil.cdx
csChFnd80/09011709562D

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>  <Mol_ID> (1,595)
1596

>  <Formula> (1,595)
C15H15NO2S

>  <MolWeight> (1,595)
273.3501

>  <Item Name> (1,595)
Armodafinil

>  <Catalog Number> (1,595)
S4645

>  <Synonyms> (1,595)
CEP-10953, CRL 40982, Armodafinil

>  <Target> (1,595)
GABA Receptor

>  <Form> (1,595)
Free Base

>  <URL> (1,595)
http://www.selleckchem.com/products/armodafinil.html

>  <CAS Number> (1,595)
112111-43-0

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>  <Name> (1,595)
S4645 Armodafinil.cdx

$$$$
S4641 Tedizolid Phosphate.cdx
csChFnd80/09011709562D

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>  <Mol_ID> (1,596)
1597

>  <Formula> (1,596)
C17H16FN6O6P

>  <MolWeight> (1,596)
450.3177042

>  <Item Name> (1,596)
Tedizolid Phosphate

>  <Catalog Number> (1,596)
S4641

>  <Synonyms> (1,596)
TR-701FA

>  <Target> (1,596)
Antifection

>  <Form> (1,596)
Free Base

>  <URL> (1,596)
http://www.selleckchem.com/products/tedizolid-phosphate.html

>  <CAS Number> (1,596)
856867-55-5

>  <ALogP> (1,596)
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csChFnd80/09011709562D

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>  <Target> (1,602)
Adenosine Receptor

>  <Form> (1,602)
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>  <URL> (1,602)
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RS-1

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S8234

>  <Synonyms> (1,603)
N/A

>  <Target> (1,603)
Others

>  <Form> (1,603)
Free Base

>  <URL> (1,603)
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>  <CAS Number> (1,603)
312756-74-4

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>  <Name> (1,603)
RS-1.cdx

$$$$
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csChFnd80/09011709562D

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1605

>  <Formula> (1,604)
C24H34O5

>  <MolWeight> (1,604)
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>  <Item Name> (1,604)
Dehydrocholic acid

>  <Catalog Number> (1,604)
S4562

>  <Synonyms> (1,604)
Decholin, Dehystolin, Felacrinos, Sanocholen

>  <Target> (1,604)
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>  <Form> (1,604)
Free Base

>  <URL> (1,604)
http://www.selleckchem.com/products/dehydrocholic-acid.html

>  <CAS Number> (1,604)
81-23-2

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>  <Name> (1,604)
S4562 Dehydrocholic acid.cdx

$$$$
S4550 Azelaic acid.cdx
csChFnd80/09011709562D

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Azelaic acid

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Nonanedioic acid, Finacea, Azelex, Anchoic acid

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123-99-9

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1607

>  <Formula> (1,606)
C14H12O4

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>  <Item Name> (1,606)
2,2¡ä-Dihydroxy-4-methoxybenzophenone

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S4607

>  <Synonyms> (1,606)
Dioxybenzone, Dioxybenzon, Advastab 47, Cyasorb UV 24, Benzophenone-8

>  <Target> (1,606)
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Free Base

>  <URL> (1,606)
http://www.selleckchem.com/products/2-2-dihydroxy-4-methoxybenzophenone.html

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131-53-3

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S4607 2,2¡ä-Dihydroxy-4-methoxybenzophenone.cdx

$$$$
S4675 Tiagabine.cdx
csChFnd80/09011709562D

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M  END
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1608

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C20H25NO2S2

>  <MolWeight> (1,607)
375.548

>  <Item Name> (1,607)
Tiagabine

>  <Catalog Number> (1,607)
S4675

>  <Synonyms> (1,607)
Gabitril, NO050328, NO328, TGB

>  <Target> (1,607)
GABA Receptor

>  <Form> (1,607)
Free Base

>  <URL> (1,607)
http://www.selleckchem.com/products/tiagabine.html

>  <CAS Number> (1,607)
115103-54-3

>  <ALogP> (1,607)
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0

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6

>  <Name> (1,607)
S4675 Tiagabine.cdx

$$$$
S4674 Hydroxyprogesterone caproate.cdx
csChFnd80/09011709562D

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1609

>  <Formula> (1,608)
C27H40O4

>  <MolWeight> (1,608)
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>  <Item Name> (1,608)
Hydroxyprogesterone caproate

>  <Catalog Number> (1,608)
S4674

>  <Synonyms> (1,608)
17¦Á-Hydroxyprogesterone hexanoate, 17¦Á-Hydroxyprogesterone caproate

>  <Target> (1,608)
Estrogen/progestogen Receptor

>  <Form> (1,608)
Free Base

>  <URL> (1,608)
http://www.selleckchem.com/products/hydroxyprogesterone-caproate.html

>  <CAS Number> (1,608)
630-56-8

>  <ALogP> (1,608)
5.539

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>  <Name> (1,608)
S4674 Hydroxyprogesterone caproate.cdx

$$$$
S4684 Sildenafil.cdx
csChFnd80/09011709562D

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1610

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>  <Item Name> (1,609)
Sildenafil

>  <Catalog Number> (1,609)
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Revatio, UK-92480, Viagra

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PDE

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>  <URL> (1,609)
http://www.selleckchem.com/products/sildenafil.html

>  <CAS Number> (1,609)
139755-83-2

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>  <Name> (1,609)
S4684 Sildenafil.cdx

$$$$
S4683 Sildenafil Mesylate.cdx
csChFnd80/09011709562D

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M  END
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1611

>  <Formula> (1,610)
C23H34N6O7S2

>  <MolWeight> (1,610)
570.68206

>  <Item Name> (1,610)
Sildenafil Mesylate

>  <Catalog Number> (1,610)
S4683

>  <Synonyms> (1,610)
N/A

>  <Target> (1,610)
PDE

>  <Form> (1,610)
Mesylate

>  <URL> (1,610)
http://www.selleckchem.com/products/sildenafil-mesylate.html

>  <CAS Number> (1,610)
1308285-21-3

>  <ALogP> (1,610)
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>  <Name> (1,610)
S4683 Sildenafil Mesylate.cdx

$$$$
S4693 Guanfacine Hydrochloride.cdx
csChFnd80/09011709562D

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M  END
>  <Mol_ID> (1,611)
1612

>  <Formula> (1,611)
C9H10Cl3N3O

>  <MolWeight> (1,611)
282.5542

>  <Item Name> (1,611)
Guanfacine Hydrochloride

>  <Catalog Number> (1,611)
S4693

>  <Synonyms> (1,611)
Guanfacine Hydrochloride, Guanfacine, Tenex, Intuniv

>  <Target> (1,611)
5-HT Receptor

>  <Form> (1,611)
hydrochloride

>  <URL> (1,611)
http://www.selleckchem.com/products/guanfacine-hydrochloride.html

>  <CAS Number> (1,611)
29110-48-3

>  <ALogP> (1,611)
2.412

>  <HBA_Count> (1,611)
1

>  <HBD_Count> (1,611)
2

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3

>  <Name> (1,611)
S4693 Guanfacine Hydrochloride.cdx

$$$$
S4691 Oxybenzone.cdx
csChFnd80/09011709562D

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M  END
>  <Mol_ID> (1,612)
1613

>  <Formula> (1,612)
C14H12O3

>  <MolWeight> (1,612)
228.24328

>  <Item Name> (1,612)
Oxybenzone

>  <Catalog Number> (1,612)
S4691

>  <Synonyms> (1,612)
Oxybenzone, Eusolex 4360, Escalol 567, KAHSCREEN BZ-3, Benzophenone 3

>  <Target> (1,612)
Others

>  <Form> (1,612)
Free Base

>  <URL> (1,612)
http://www.selleckchem.com/products/oxybenzone.html

>  <CAS Number> (1,612)
131-57-7

>  <ALogP> (1,612)
2.975

>  <HBA_Count> (1,612)
2

>  <HBD_Count> (1,612)
1

>  <Num_RotatableBonds> (1,612)
3

>  <Name> (1,612)
S4691 Oxybenzone.cdx

$$$$
S4666 Sivelestat sodium.cdx
csChFnd80/09011709562D

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>  <Mol_ID> (1,613)
1614

>  <Formula> (1,613)
C20H29N2NaO11S

>  <MolWeight> (1,613)
528.50583

>  <Item Name> (1,613)
Sivelestat sodium

>  <Catalog Number> (1,613)
S4666

>  <Synonyms> (1,613)
Sivelestat sodium, ONO5046-Na, Sodium sivelestat, EI546 sodium, LY544349 sodium

>  <Target> (1,613)
Serine Protease

>  <Form> (1,613)
Sodium salt tetrahydrate

>  <URL> (1,613)
http://www.selleckchem.com/products/sivelestat-sodium.html

>  <CAS Number> (1,613)
201677-61-4

>  <ALogP> (1,613)
0.018

>  <HBA_Count> (1,613)
5

>  <HBD_Count> (1,613)
2

>  <Num_RotatableBonds> (1,613)
9

>  <Name> (1,613)
S4666 Sivelestat sodium.cdx

$$$$
S4664 Molsidomine.cdx
csChFnd80/09011709562D

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>  <Mol_ID> (1,614)
1615

>  <Formula> (1,614)
C9H14N4O4

>  <MolWeight> (1,614)
242.23186

>  <Item Name> (1,614)
Molsidomine

>  <Catalog Number> (1,614)
S4664

>  <Synonyms> (1,614)
SIN-10, Corvaton, Morsydomine

>  <Target> (1,614)
Others

>  <Form> (1,614)
inner salt

>  <URL> (1,614)
http://www.selleckchem.com/products/molsidomine.html

>  <CAS Number> (1,614)
25717-80-0

>  <ALogP> (1,614)
0.42

>  <HBA_Count> (1,614)
5

>  <HBD_Count> (1,614)
0

>  <Num_RotatableBonds> (1,614)
4

>  <Name> (1,614)
S4664 Molsidomine.cdx

$$$$
S4661 Tiagabine (hydrochloride).cdx
csChFnd80/09011709562D

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M  END
>  <Mol_ID> (1,615)
1616

>  <Formula> (1,615)
C20H26ClNO2S2

>  <MolWeight> (1,615)
412.00894

>  <Item Name> (1,615)
Tiagabine hydrochloride

>  <Catalog Number> (1,615)
S4661

>  <Synonyms> (1,615)
Gabitril hydrochloride, NO050328 hydrochloride, NO328 hydrochloride, TGB hydrochloride

>  <Target> (1,615)
GABA Receptor

>  <Form> (1,615)
hydrochloride

>  <URL> (1,615)
http://www.selleckchem.com/products/tiagabine-hydrochloride.html

>  <CAS Number> (1,615)
145821-59-6

>  <ALogP> (1,615)
2.634

>  <HBA_Count> (1,615)
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>  <HBD_Count> (1,615)
0

>  <Num_RotatableBonds> (1,615)
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>  <Name> (1,615)
S4661 Tiagabine (hydrochloride).cdx

$$$$
S4658 Hydroquinidine.cdx
csChFnd80/09011709562D

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M  END
>  <Mol_ID> (1,616)
1617

>  <Formula> (1,616)
C20H26N2O2

>  <MolWeight> (1,616)
326.43264

>  <Item Name> (1,616)
Hydroquinidine

>  <Catalog Number> (1,616)
S4658

>  <Synonyms> (1,616)
Dihydroquinidine, Hydroconchinine, Hydroconquinine, Dihydroquinine

>  <Target> (1,616)
Others

>  <Form> (1,616)
Free Base

>  <URL> (1,616)
http://www.selleckchem.com/products/hydroquinidine.html

>  <CAS Number> (1,616)
1435-55-8

>  <ALogP> (1,616)
3.124

>  <HBA_Count> (1,616)
2

>  <HBD_Count> (1,616)
1

>  <Num_RotatableBonds> (1,616)
4

>  <Name> (1,616)
S4658 Hydroquinidine.cdx

$$$$
S4651 Etoricoxib.cdx
csChFnd80/09011709562D

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M  END
>  <Mol_ID> (1,617)
1618

>  <Formula> (1,617)
C18H15ClN2O2S

>  <MolWeight> (1,617)
358.8419

>  <Item Name> (1,617)
Etoricoxib

>  <Catalog Number> (1,617)
S4651

>  <Synonyms> (1,617)
Arcoxia, MK-663, MK-0663, Tauxib, Algix, Nucoxia

>  <Target> (1,617)
COX

>  <Form> (1,617)
Free  Base

>  <URL> (1,617)
http://www.selleckchem.com/products/etoricoxib.html

>  <CAS Number> (1,617)
202409-33-4

>  <ALogP> (1,617)
3.467

>  <HBA_Count> (1,617)
4

>  <HBD_Count> (1,617)
0

>  <Num_RotatableBonds> (1,617)
3

>  <Name> (1,617)
S4651 Etoricoxib.cdx

$$$$
S4658 Hydroquinidine.cdx
csChFnd80/09011709562D

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M  END
>  <Mol_ID> (1,618)
1619

>  <Formula> (1,618)
C20H26N2O2

>  <MolWeight> (1,618)
326.43264

>  <Item Name> (1,618)
Dantrolene sodium hemiheptahydrate

>  <Catalog Number> (1,618)
S4648

>  <Synonyms> (1,618)
Dantrolene sodium salt, Dantrium, Sodium dantrolene

>  <Target> (1,618)
Calcium Channel

>  <Form> (1,618)
Sodium salt hemiheptahydrate

>  <URL> (1,618)
http://www.selleckchem.com/products/dantrolene-sodium.html

>  <CAS Number> (1,618)
24868-20-0

>  <ALogP> (1,618)
3.124

>  <HBA_Count> (1,618)
2

>  <HBD_Count> (1,618)
1

>  <Num_RotatableBonds> (1,618)
4

>  <Name> (1,618)
S4658 Hydroquinidine.cdx

$$$$
S4646 Ciclesonide.cdx
csChFnd80/09011709562D

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Ciclesonide

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S4646

>  <Synonyms> (1,619)
Ciclesonide, Alvesco, Omnaris, RPR251526, Zetonna

>  <Target> (1,619)
Others

>  <Form> (1,619)
Free Base

>  <URL> (1,619)
http://www.selleckchem.com/products/ciclesonide.html

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126544-47-6

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S4646 Ciclesonide.cdx

$$$$
S4637 Prasugrel Hydrochloride.cdx
csChFnd80/09011709562D

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>  <Mol_ID> (1,620)
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>  <Formula> (1,620)
C20H21ClFNO3S

>  <MolWeight> (1,620)
409.9020432

>  <Item Name> (1,620)
Prasugrel Hydrochloride

>  <Catalog Number> (1,620)
S4637

>  <Synonyms> (1,620)
Prasugrel HCl, LY 640315

>  <Target> (1,620)
P2 Receptor

>  <Form> (1,620)
hydrochloride

>  <URL> (1,620)
http://www.selleckchem.com/products/prasugrel-hydrochloride.html

>  <CAS Number> (1,620)
389574-19-0

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>  <Name> (1,620)
S4637 Prasugrel Hydrochloride.cdx

$$$$
s4515 Ademetionine Ademetionine disulfate tosylate.cdx
csChFnd80/09011709562D

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1622

>  <Formula> (1,621)
C22H34N6O16S4

>  <MolWeight> (1,621)
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>  <Item Name> (1,621)
Ademetionine disulfate tosylate

>  <Catalog Number> (1,621)
S4515

>  <Synonyms> (1,621)
N/A

>  <Target> (1,621)
Others

>  <Form> (1,621)
Disulfate tosylate

>  <URL> (1,621)
http://www.selleckchem.com/products/ademetionine-disulfate-tosylate.html

>  <CAS Number> (1,621)
97540-22-2

>  <ALogP> (1,621)
-2.814

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>  <Name> (1,621)
s4515 Ademetionine Ademetionine disulfate tosylate.cdx

$$$$
S4695 D panthenol.cdx
csChFnd80/09011709562D

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>  <Formula> (1,622)
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>  <Item Name> (1,622)
D panthenol

>  <Catalog Number> (1,622)
S4695

>  <Synonyms> (1,622)
Dexpanthenol, D-Panthenol, Pantothenol, Ilopan, D-Pantothenyl alcohol

>  <Target> (1,622)
Vitamin

>  <Form> (1,622)
Free Base

>  <URL> (1,622)
http://www.selleckchem.com/products/d-panthenol.html

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81-13-0

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>  <Name> (1,622)
S4695 D panthenol.cdx

$$$$
S4682 Loxoprofen.cdx
csChFnd80/09011709562D

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1624

>  <Formula> (1,623)
C15H18O3

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246.30162

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Loxoprofen

>  <Catalog Number> (1,623)
S4682

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Koloxo, Loxoprofene, Loxoprofeno

>  <Target> (1,623)
COX

>  <Form> (1,623)
Free Base

>  <URL> (1,623)
http://www.selleckchem.com/products/loxoprofen.html

>  <CAS Number> (1,623)
68767-14-6

>  <ALogP> (1,623)
2.936

>  <HBA_Count> (1,623)
2

>  <HBD_Count> (1,623)
0

>  <Num_RotatableBonds> (1,623)
4

>  <Name> (1,623)
S4682 Loxoprofen.cdx

$$$$
S4680 Protirelin.cdx
csChFnd80/09011709562D

 26 28  0  0  0  0  0  0  0  0999 V2000
    8.4578    2.1544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5904    1.3315    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4578    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3252    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9219    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    4.2544    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6703    4.2544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2843    3.1164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9119    0.7742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    5.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329    3.5544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6042    7.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6081    3.5544    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8205    5.6544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9736    8.0378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6736    6.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4617    2.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    4.1238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923    1.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    3.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  1  0  0  0
  7 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 18 15  1  6  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 20 21  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
>  <Mol_ID> (1,624)
1625

>  <Formula> (1,624)
C16H22N6O4

>  <MolWeight> (1,624)
362.38368

>  <Item Name> (1,624)
Protirelin

>  <Catalog Number> (1,624)
S4680

>  <Synonyms> (1,624)
Thyroliberin, Lopremone, Synthetic TRH, Thyrotropin-releasing hormone, Rifathyroin

>  <Target> (1,624)
Others

>  <Form> (1,624)
Free Base

>  <URL> (1,624)
http://www.selleckchem.com/products/protirelin.html

>  <CAS Number> (1,624)
24305-27-9

>  <ALogP> (1,624)
-2.391

>  <HBA_Count> (1,624)
5

>  <HBD_Count> (1,624)
4

>  <Num_RotatableBonds> (1,624)
6

>  <Name> (1,624)
S4680 Protirelin.cdx

$$$$
S4665 Rebeprazole sodium.cdx
csChFnd80/09011709562D

 26 28  0  0  0  0  0  0  0  0999 V2000
    0.6359    5.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7622    2.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1604    3.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7963    4.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0340    5.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1504    2.0822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4027    2.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1793    4.1009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6485    2.0984    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    6.8568    2.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6485    0.7032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0651    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0651    0.7006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2786    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4917    0.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4917    2.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2791    2.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2791    4.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6999    2.7984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9093    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1171    2.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3257    2.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5339    2.7973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7423    2.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9350    0.7037    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  7 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,625)
1626

>  <Formula> (1,625)
C18H20N3NaO3S

>  <MolWeight> (1,625)
381.42447

>  <Item Name> (1,625)
Rebeprazole sodium

>  <Catalog Number> (1,625)
S4665

>  <Synonyms> (1,625)
Aciphex Sodium, Dexrabeprazole Sodium, Habeprazole Sodium

>  <Target> (1,625)
Proton Pump

>  <Form> (1,625)
sodium salt

>  <URL> (1,625)
http://www.selleckchem.com/products/rebeprazole-sodium.html

>  <CAS Number> (1,625)
117976-90-6

>  <ALogP> (1,625)
2.47

>  <HBA_Count> (1,625)
5

>  <HBD_Count> (1,625)
0

>  <Num_RotatableBonds> (1,625)
8

>  <Name> (1,625)
S4665 Rebeprazole sodium.cdx

$$$$
S4663 Fusidate Sodium.cdx
csChFnd80/09011709562D

 41 43  0  0  0  0  0  0  0  0999 V2000
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    6.0706    5.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3766    5.6312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6948    3.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3952    2.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6977    3.5031    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9344    5.6124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.6948    6.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1524    6.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4857    4.9468    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6977    2.0907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.5278    4.0240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2681    3.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2552    8.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5278    7.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8776    4.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2681    2.1093    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4988    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6948    9.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4571    6.6231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9134    3.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1853    5.8070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7720   10.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1989   12.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5487   12.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2822   13.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9782    2.7998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5082    7.0312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7103    0.6907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1749    8.9429    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  1  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 38  1  1  0  0  0
  4 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 39  1  6  0  0  0
  7 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  1  0  0  0
 10 18  1  6  0  0  0
 10 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 19  2  0  0  0  0
 12 14  1  0  0  0  0
 14 20  1  1  0  0  0
 15 21  1  0  0  0  0
 15 40  1  6  0  0  0
 16 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  6  0  0  0
 22 26  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  2  0  0  0  0
 25 31  1  0  0  0  0
 25 32  2  0  0  0  0
 26 33  1  6  0  0  0
 28 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (1,626)
1627

>  <Formula> (1,626)
C31H47NaO6

>  <MolWeight> (1,626)
538.69105

>  <Item Name> (1,626)
Fusidate Sodium

>  <Catalog Number> (1,626)
S4663

>  <Synonyms> (1,626)
Fucidin, Sodium fusidate, SQ-16360

>  <Target> (1,626)
Antifection

>  <Form> (1,626)
sodium salt

>  <URL> (1,626)
http://www.selleckchem.com/products/fusidate-sodium.html

>  <CAS Number> (1,626)
751-94-0

>  <ALogP> (1,626)
3.623

>  <HBA_Count> (1,626)
2

>  <HBD_Count> (1,626)
2

>  <Num_RotatableBonds> (1,626)
6

>  <Name> (1,626)
S4663 Fusidate Sodium.cdx

$$$$
S4601 5-Chloro-8-hydroxy-7-iodoquinoline.cdx
csChFnd80/09011709562D

 13 14  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    5.6000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
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  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 10  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,627)
1628

>  <Formula> (1,627)
C9H5ClINO

>  <MolWeight> (1,627)
305.49957

>  <Item Name> (1,627)
Clioquinol

>  <Catalog Number> (1,627)
S4601

>  <Synonyms> (1,627)
Clioquinol, Iodochlorhydroxyquin, Chinoform

>  <Target> (1,627)
Antifection

>  <Form> (1,627)
Free Base

>  <URL> (1,627)
http://www.selleckchem.com/products/5-chloro-8-hydroxy-7-iodoquinoline.html

>  <CAS Number> (1,627)
130-26-7

>  <ALogP> (1,627)
3.016

>  <HBA_Count> (1,627)
1

>  <HBD_Count> (1,627)
1

>  <Num_RotatableBonds> (1,627)
0

>  <Name> (1,627)
S4601 5-Chloro-8-hydroxy-7-iodoquinoline.cdx

$$$$
S4685 Efavirenz.cdx
csChFnd80/09011709562D

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Microtubule Associated

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arbinoxaMine Maleate

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Histamine Receptor

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maleate

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Procaine, Novocaine, Vitamin H3, Duracaine, Spinocaine

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Free Base

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C14H23ClN2O

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Lidocaine hydrochloride

>  <Catalog Number> (1,633)
S4667

>  <Synonyms> (1,633)
Lidocaine HCL, Lidothesin, Lignocaine hydrochloride, Xyloneural

>  <Target> (1,633)
Others

>  <Form> (1,633)
hydrochloride

>  <URL> (1,633)
http://www.selleckchem.com/products/lidocaine-hydrochloride.html

>  <CAS Number> (1,633)
73-78-9

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>  <Name> (1,633)
S4667 Lidocaine hydrochloride.cdx

$$$$
XENAZINE (tetrabenazine).cdx
csChFnd80/09011709562D

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1635

>  <Formula> (1,634)
C19H27NO3

>  <MolWeight> (1,634)
317.42258

>  <Item Name> (1,634)
Tetrabenazine (Nitoman, Xenazine)

>  <Catalog Number> (1,634)
S1789

>  <Synonyms> (1,634)
N/A

>  <Target> (1,634)
5-alpha Reductase

>  <Form> (1,634)
Free Base

>  <URL> (1,634)
http://www.selleckchem.com/products/Tetrabenazine(Nitoman).html

>  <CAS Number> (1,634)
58-46-8

>  <ALogP> (1,634)
3.365

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>  <HBD_Count> (1,634)
0

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>  <Name> (1,634)
XENAZINE (tetrabenazine).cdx

$$$$
S4690 Vitamin E.cdx
csChFnd80/09011709562D

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1636

>  <Formula> (1,635)
C29H50O2

>  <MolWeight> (1,635)
430.7061

>  <Item Name> (1,635)
Vitamin E

>  <Catalog Number> (1,635)
S4686

>  <Synonyms> (1,635)
Alpha-Tocopherol, D-alpha-Tocopherol, 5,7,8-Trimethyltocol|(+)-alpha-Tocopherol

>  <Target> (1,635)
COX,VEGFR

>  <Form> (1,635)
Free Base

>  <URL> (1,635)
http://www.selleckchem.com/products/vitamin-e.html

>  <CAS Number> (1,635)
59-02-9

>  <ALogP> (1,635)
10.44

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1

>  <HBD_Count> (1,635)
1

>  <Num_RotatableBonds> (1,635)
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>  <Name> (1,635)
S4690 Vitamin E.cdx

$$$$
S4689 Deoxycholic acid.cdx
csChFnd80/09011709562D

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1637

>  <Formula> (1,636)
C24H40O4

>  <MolWeight> (1,636)
392.572

>  <Item Name> (1,636)
Deoxycholic acid

>  <Catalog Number> (1,636)
S4689

>  <Synonyms> (1,636)
Deoxycholate, Desoxycholic acid, Cholerebic, Cholorebic

>  <Target> (1,636)
Others

>  <Form> (1,636)
Free Base

>  <URL> (1,636)
http://www.selleckchem.com/products/deoxycholic-acid.html

>  <CAS Number> (1,636)
83-44-3

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2

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>  <Name> (1,636)
S4689 Deoxycholic acid.cdx

$$$$
S4697 Saxagliptin hydrate.cdx
csChFnd80/09011709562D

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M  END
>  <Mol_ID> (1,637)
1638

>  <Formula> (1,637)
C18H27N3O3

>  <MolWeight> (1,637)
333.42528

>  <Item Name> (1,637)
Saxagliptin hydrate

>  <Catalog Number> (1,637)
S4697

>  <Synonyms> (1,637)
BMS-477118 hydrate, Onglyza hydrate, BMS 477118 hydrate, BMS477118 hydrate

>  <Target> (1,637)
DPP-4

>  <Form> (1,637)
hydrate

>  <URL> (1,637)
http://www.selleckchem.com/products/saxagliptin-hydrate.html

>  <CAS Number> (1,637)
945667-22-1

>  <ALogP> (1,637)
0.068

>  <HBA_Count> (1,637)
1

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1

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2

>  <Name> (1,637)
S4697 Saxagliptin hydrate.cdx

$$$$
S4636 Teneligliptin hydrobromide.cdx
csChFnd80/09011709562D

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A   31
2.5HBr
M  END
>  <Mol_ID> (1,638)
1639

>  <Formula> (1,638)
C22H30N6ORS

>  <MolWeight> (1,638)
426.5782

>  <Item Name> (1,638)
Teneligliptin hydrobromide

>  <Catalog Number> (1,638)
S4636

>  <Synonyms> (1,638)
Teneligliptin hydrobromide anhydrous

>  <Target> (1,638)
DPP-4

>  <Form> (1,638)
hydrobromide

>  <URL> (1,638)
http://www.selleckchem.com/products/teneligliptin-hydrobromide.html

>  <CAS Number> (1,638)
906093-29-6

>  <ALogP> (1,638)
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>  <Name> (1,638)
S4636 Teneligliptin hydrobromide.cdx

$$$$
S4671 Cefradine.cdx
csChFnd80/09011709562D

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>  <Mol_ID> (1,639)
1640

>  <Formula> (1,639)
C16H19N3O4S

>  <MolWeight> (1,639)
349.40476

>  <Item Name> (1,639)
Cefradine

>  <Catalog Number> (1,639)
S4671

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Cephradine, Sefril, Anspor, Cephradin, Velosef

>  <Target> (1,639)
Antifection

>  <Form> (1,639)
Free Base

>  <URL> (1,639)
http://www.selleckchem.com/products/cefradine.html

>  <CAS Number> (1,639)
38821-53-3

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>  <Name> (1,639)
S4671 Cefradine.cdx

$$$$
CCF642.cdx
csChFnd80/09011709562D

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M  END
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1641

>  <Formula> (1,640)
C15H10N2O4S3

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>  <Catalog Number> (1,640)
S8281

>  <Synonyms> (1,640)
AC1LYELL

>  <Target> (1,640)
Thioredoxin

>  <Form> (1,640)
Free Base

>  <URL> (1,640)
http://www.selleckchem.com/products/ccf642.html

>  <CAS Number> (1,640)
346640-08-2

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>  <Name> (1,640)
CCF642.cdx

$$$$
Emricasan (IDN-6556, PF-03491390).cdx
csChFnd80/09011709562D

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  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  6  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 31  1  0  0  0  0
 36 37  1  0  0  0  0
 35 38  1  0  0  0  0
 32 39  1  0  0  0  0
 33 40  1  0  0  0  0
M  END
>  <Mol_ID> (1,641)
1642

>  <Formula> (1,641)
C26H27F4N3O7

>  <MolWeight> (1,641)
569.5020928

>  <Item Name> (1,641)
Emricasan (IDN-6556, PF-03491390)

>  <Catalog Number> (1,641)
S7775

>  <Synonyms> (1,641)
IDN-6556, PF 03491390, PF-03491390

>  <Target> (1,641)
Caspase

>  <Form> (1,641)
Free Base

>  <URL> (1,641)
http://www.selleckchem.com/products/emricasan-idn-6556-pf-03491390.html

>  <CAS Number> (1,641)
254750-02-2

>  <ALogP> (1,641)
3.017

>  <HBA_Count> (1,641)
6

>  <HBD_Count> (1,641)
3

>  <Num_RotatableBonds> (1,641)
12

>  <Name> (1,641)
Emricasan (IDN-6556, PF-03491390).cdx

$$$$
Atazanavir.cdx
csChFnd80/09011709562D

 51 53  0  0  0  0  0  0  0  0999 V2000
    1.2167    4.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    6.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.9073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.9073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7079    4.9073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9204    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    4.9073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    7.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    6.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    4.2073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5577    6.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    4.9073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1950    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4074    4.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1950    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6198    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5392    8.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7559    7.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9725    8.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9725    9.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7559   10.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5392    9.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3268    7.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1850   10.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4016    9.6011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6183   10.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6183   11.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4016   12.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1850   11.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  6 14  1  1  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 10 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 11 25  1  1  0  0  0
 13 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 35  1  0  0  0  0
 35 41  1  0  0  0  0
 13 41  1  0  0  0  0
 38 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 42  1  0  0  0  0
 28 48  1  1  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 48 51  1  0  0  0  0
M  END
>  <Mol_ID> (1,642)
1643

>  <Formula> (1,642)
C38H52N6O7

>  <MolWeight> (1,642)
704.85548

>  <Item Name> (1,642)
Atazanavir

>  <Catalog Number> (1,642)
S4662

>  <Synonyms> (1,642)
Latazanavir, Zrivada, Reyataz, BMS-232632

>  <Target> (1,642)
HIV Protease

>  <Form> (1,642)
Free Base

>  <URL> (1,642)
http://www.selleckchem.com/products/atazanavir-reyataz.html

>  <CAS Number> (1,642)
198904-31-3

>  <ALogP> (1,642)
4.69

>  <HBA_Count> (1,642)
7

>  <HBD_Count> (1,642)
5

>  <Num_RotatableBonds> (1,642)
18

>  <Name> (1,642)
Atazanavir.cdx

$$$$
Kanamycin sulfate.cdx
csChFnd80/09011709562D

 40 41  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.3451    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    5.9451    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    5.2451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    5.9451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.3451    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    8.0451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    8.0427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    7.3427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    5.9427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    5.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    5.9427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4786    7.3427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2662    8.0427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6911    5.2427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    5.9427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    7.3427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6911    8.0427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    5.2427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3284    5.9427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3284    7.3427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1159    8.0427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    9.4403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    8.7427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    8.0403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    3.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.0427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.6451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.2451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    5.2451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    9.4379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    3.1476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.1500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    9.4379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0457    1.3951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0457    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0457    2.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6505    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4408    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  1  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
  6 22  1  1  0  0  0
  2 23  1  1  0  0  0
 16 24  1  1  0  0  0
 20 25  1  1  0  0  0
 18 26  1  1  0  0  0
  1 27  1  6  0  0  0
  5 28  1  6  0  0  0
  3 29  1  6  0  0  0
  9 30  1  6  0  0  0
 19 31  1  6  0  0  0
 21 32  1  6  0  0  0
 26 33  1  0  0  0  0
 29 34  1  0  0  0  0
 13 35  1  6  0  0  0
 36 37  2  0  0  0  0
 36 38  2  0  0  0  0
 36 39  1  0  0  0  0
 36 40  1  0  0  0  0
M  END
>  <Mol_ID> (1,643)
1644

>  <Formula> (1,643)
C18H38N4O15S

>  <MolWeight> (1,643)
582.57712

>  <Item Name> (1,643)
Kanamycin sulfate

>  <Catalog Number> (1,643)
S2315

>  <Synonyms> (1,643)
Kanamycin monosulfate

>  <Target> (1,643)
Antifection

>  <Form> (1,643)
sulfate

>  <URL> (1,643)
http://www.selleckchem.com/products/Kanamycin-sulfate(Kantrex).html

>  <CAS Number> (1,643)
25389-94-0

>  <ALogP> (1,643)
-7.751

>  <HBA_Count> (1,643)
4

>  <HBD_Count> (1,643)
11

>  <Num_RotatableBonds> (1,643)
6

>  <Name> (1,643)
Kanamycin sulfate.cdx

$$$$
7,8-Dihydroxyflavone.cdx
csChFnd80/09011709562D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
  1 12  1  0  0  0  0
  7 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,644)
1645

>  <Formula> (1,644)
C15H10O4

>  <MolWeight> (1,644)
254.2375

>  <Item Name> (1,644)
7,8-Dihydroxyflavone

>  <Catalog Number> (1,644)
S8319

>  <Synonyms> (1,644)
7,8-DHF

>  <Target> (1,644)
Trk receptor

>  <Form> (1,644)
Free Base

>  <URL> (1,644)
http://www.selleckchem.com/products/7-8-dihydroxyflavone.html

>  <CAS Number> (1,644)
38183-03-8

>  <ALogP> (1,644)
2.652

>  <HBA_Count> (1,644)
2

>  <HBD_Count> (1,644)
2

>  <Num_RotatableBonds> (1,644)
1

>  <Name> (1,644)
7,8-Dihydroxyflavone.cdx

$$$$
MK-4827(Niraparib) tosylate.cdx
csChFnd80/09011709562D

 35 38  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,645)
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C26H28N4O4S

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MK-4827(Niraparib) tosylate

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>  <Synonyms> (1,645)
Niraparib tosylate, MK 4827 tosylate

>  <Target> (1,645)
PARP

>  <Form> (1,645)
Tosylate

>  <URL> (1,645)
http://www.selleckchem.com/products/mk-4827-niraparib-tosylate.html

>  <CAS Number> (1,645)
1038915-73-9

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>  <Name> (1,645)
MK-4827(Niraparib) tosylate.cdx

$$$$
Polymyxin B sulphate.cdx
csChFnd80/09011709562D

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M  END
>  <Mol_ID> (1,646)
1647

>  <Formula> (1,646)
C56H100N16O17S

>  <MolWeight> (1,646)
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>  <Item Name> (1,646)
Polymyxin B sulphate

>  <Catalog Number> (1,646)
S1395

>  <Synonyms> (1,646)
Aerosporin, PMB, Poly-RX

>  <Target> (1,646)
Antifection

>  <Form> (1,646)
sulfate

>  <URL> (1,646)
http://www.selleckchem.com/products/Polymyxin-B-sulphate.html

>  <CAS Number> (1,646)
1405-20-5, 4135-11-9 (free base)

>  <ALogP> (1,646)
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29

>  <Name> (1,646)
Polymyxin B sulphate.cdx

$$$$
ITSA-1 (ITSA1).cdx
csChFnd80/09011709562D

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csChFnd80/09011709562D

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N/A

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Sodium Salt

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csChFnd80/09011709562D

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Aldoril

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csChFnd80/09011709562D

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Demadex

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Free Base

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56211-40-6

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DEMADEX (torsemide).cdx

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R 788.cdx
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M  END
>  <Mol_ID> (1,673)
1674

>  <Formula> (1,673)
C22H26N2O2

>  <MolWeight> (1,673)
350.45404

>  <Item Name> (1,673)
Vinpocetine (Cavinton)

>  <Catalog Number> (1,673)
S2110

>  <Synonyms> (1,673)
N/A

>  <Target> (1,673)
Sodium Channel

>  <Form> (1,673)
Free Base

>  <URL> (1,673)
http://www.selleckchem.com/products/vinpocetine-cavinton.html

>  <CAS Number> (1,673)
42971-09-5

>  <ALogP> (1,673)
4.294

>  <Num_RotatableBonds> (1,673)
4

>  <Name> (1,673)
Vinpocetine.cdx

$$$$
Chlortetracycline HCl.cdx
csChFnd80/09011709562D

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M  END
>  <Mol_ID> (1,674)
1675

>  <Formula> (1,674)
C22H24Cl2N2O8

>  <MolWeight> (1,674)
515.34056

>  <Item Name> (1,674)
Chlortetracycline HCl

>  <Catalog Number> (1,674)
S4156

>  <Synonyms> (1,674)
N/A

>  <Target> (1,674)
Antifection

>  <Form> (1,674)
Hydrochloride

>  <URL> (1,674)
http://www.selleckchem.com/products/chlortetracycline-hcl.html

>  <CAS Number> (1,674)
64-72-2

>  <ALogP> (1,674)
0.152

>  <Num_RotatableBonds> (1,674)
2

>  <Name> (1,674)
Chlortetracycline HCl.cdx

$$$$
Colistin sulfate.cdx
csChFnd80/09011709562D

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M  END
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N/A

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DNA/RNA Synthesis

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Free Base

>  <URL> (1,680)
http://www.selleckchem.com/products/scr7.html

>  <CAS Number> (1,680)
1533426-72-0

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SCR7.cdx

$$$$
Imidapril hydrochloride.cdx
csChFnd80/09011709562D

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1682

>  <Formula> (1,681)
C20H28ClN3O6

>  <MolWeight> (1,681)
441.90582

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Imidapril HCl

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S2109

>  <Target> (1,681)
RAAS

>  <Form> (1,681)
Hydrochloride

>  <URL> (1,681)
http://www.selleckchem.com/products/imidapril-tanatril.html

>  <CAS Number> (1,681)
89371-37-9

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-1.197

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1

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10

>  <Name> (1,681)
Imidapril HCl

$$$$
PFI-2.cdx
csChFnd80/09011709562D

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1683

>  <Formula> (1,682)
C23H26ClF4N3O3S

>  <MolWeight> (1,682)
535.9824528

>  <Item Name> (1,682)
PFI-2 HCl

>  <Catalog Number> (1,682)
S7294

>  <Target> (1,682)
Histone Methyltransferase

>  <Form> (1,682)
Hydrochloride

>  <URL> (1,682)
http://www.selleckchem.com/products/pfi-2.html

>  <CAS Number> (1,682)
1627676-59-8

>  <ALogP> (1,682)
3.268

>  <HBA_Count> (1,682)
3

>  <HBD_Count> (1,682)
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>  <Num_RotatableBonds> (1,682)
7

$$$$
S4678 Povidone iodine.cdx
csChFnd80/09011709562D

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n
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M  END
>  <Mol_ID> (1,683)
1684

>  <Formula> (1,683)
C8H15NOR2

>  <MolWeight> (1,683)
141.2108

>  <Item Name> (1,683)
Povidone iodine

>  <Catalog Number> (1,683)
S4678

>  <Synonyms> (1,683)
Betadine, PVP iodine, PVP-I, Isodine

>  <Target> (1,683)
Antifection

>  <Form> (1,683)
Free Base

>  <URL> (1,683)
http://www.selleckchem.com/products/povidone-iodine.html

>  <CAS Number> (1,683)
25655-41-8

>  <ALogP> (1,683)
0

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0

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0

$$$$
Tenovin-6.cdx
csChFnd80/09011709562D

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>  <Mol_ID> (1,684)
1685

>  <Formula> (1,684)
C25H34N4O2S

>  <MolWeight> (1,684)
454.62806

>  <Item Name> (1,684)
Tenovin-6

>  <Catalog Number> (1,684)
S4900

>  <Synonyms> (1,684)
N/A

>  <Target> (1,684)
p53,Sirtuin

>  <Form> (1,684)
Free Base

>  <URL> (1,684)
http://www.selleckchem.com/products/tenovin-6.html

>  <CAS Number> (1,684)
1011557-82-6

>  <ALogP> (1,684)
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3

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11

$$$$
Propafenone(Rytmonorm) HCl.cdx
csChFnd80/09011709562D

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    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.8951    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9531    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2666    0.6392    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 10  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,685)
1686

>  <Formula> (1,685)
C21H28ClNO3

>  <MolWeight> (1,685)
377.90492

>  <Item Name> (1,685)
Propafenone HCl

>  <Catalog Number> (1,685)
S2500

>  <Synonyms> (1,685)
Rythmol SR, Rytmonorm

>  <Target> (1,685)
Sodium Channel

>  <Form> (1,685)
Hydrochloride

>  <URL> (1,685)
http://www.selleckchem.com/products/Propafenone(Rytmonorm).html

>  <CAS Number> (1,685)
34183-22-7

>  <ALogP> (1,685)
3.673

>  <HBA_Count> (1,685)
2

>  <HBD_Count> (1,685)
2

>  <Num_RotatableBonds> (1,685)
11

$$$$
