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PARP

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untitled.cdx
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MEK

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M  END
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5

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C31H33N5O4

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Nintedanib (BIBF 1120)

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N/A

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

>  <Form> (5)
Free Base

>  <URL> (5)
http://www.selleckchem.com/products/BIBF1120.html

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

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2

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untitled.cdx

$$$$
Bosutinib (SKI-606).cdx
csChFnd80/08181710252D

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>  <Mol_ID> (6)
6

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Bosutinib (SKI-606)

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N/A

>  <Target> (6)
Src

>  <Form> (6)
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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9

>  <Name> (6)
Bosutinib (SKI-606).cdx

$$$$
untitled.cdx
csChFnd80/08181710252D

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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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>  <Synonyms> (7)
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
csChFnd80/08181710252D

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>  <Mol_ID> (8)
8

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N/A

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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)
488.00554

>  <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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4

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3

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Dasatinib.cdx

$$$$

csChFnd80/08181710252D

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>  <Mol_ID> (10)
10

>  <Formula> (10)
C21H21FN6O

>  <MolWeight> (10)
392.4294432

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

>  <Catalog Number> (10)
S1018

>  <Synonyms> (10)
CHIR-258

>  <Target> (10)
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
csChFnd80/08181710252D

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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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S1025

>  <Synonyms> (11)
ZD-1839

>  <Target> (11)
EGFR

>  <Form> (11)
Free Base

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

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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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http://www.selleckchem.com/products/ABT-737.html

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852808-04-9

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$$$$
untitled.cdx
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14

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PDGFR, VEGFR

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796967-16-3

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$$$$
Imatinib Mesylate.cdx
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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

>  <ALogP> (18)
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
csChFnd80/08181710252D

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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
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (20)
20

>  <Formula> (20)
C28H22F3N7O

>  <MolWeight> (20)
529.5157896

>  <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
csChFnd80/08181710252D

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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

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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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csChFnd80/08181710252D

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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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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

$$$$

csChFnd80/08181710252D

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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
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 33 34  2  0  0  0  0
 34 35  1  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
csChFnd80/08181710252D

 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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   15.7701    4.2049    0.0000 O   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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  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  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
csChFnd80/08181710252D

 30 33  0  0  0  0  0  0  0  0999 V2000
    9.6827    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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
  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
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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
  9 12  1  0  0  0  0
 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
  3 22  1  0  0  0  0
 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
csChFnd80/08181710252D

 19 19  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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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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vorinostat.cdx

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N/A

>  <Target> (30)
Aurora Kinase

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639089-54-6

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untitled.cdx

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>  <Formula> (31)
C14H23Cl2N3O

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Y-27632 2HCl

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N/A

>  <Target> (31)
ROCK

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Dihydrochloride

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http://www.selleckchem.com/products/Y-27632.html

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129830-38-2

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32

>  <Formula> (32)
C19H20N4O2S2

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STA-4783

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HSP

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488832-69-5

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N/A

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PKC

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Free Base

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

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170364-57-5

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PARP

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AZD2281.cdx

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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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C28H30ClN5O4S

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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

>  <CAS Number> (45)
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)

>  <Catalog Number> (46)
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
csChFnd80/08181710252D

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47

>  <Formula> (47)
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>  <Item Name> (47)
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
csChFnd80/08181710252D

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>  <Mol_ID> (48)
48

>  <Formula> (48)
C15H14N2O4S

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>  <Item Name> (48)
Belinostat (PXD101)

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S1085

>  <Synonyms> (48)
N/A

>  <Target> (48)
HDAC

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Free Base

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

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414864-00-9

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csChFnd80/08181710252D

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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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587871-26-9

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$$$$
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untitled.cdx

$$$$
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HDAC

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61

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C26H19F3N4O

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OSU-03012 (AR-12)

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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

>  <CAS Number> (61)
742112-33-0

>  <ALogP> (61)
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
csChFnd80/08181710252D

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62

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S1102

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N/A

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MEK

>  <Form> (62)
Ethanolate

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

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1173097-76-1

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2.169

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0

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5

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5

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U0126-EtOH.cdx

$$$$
untitled.cdx
csChFnd80/08181710252D

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>  <Mol_ID> (63)
63

>  <Formula> (63)
C26H30N6O3

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474.5548

>  <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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6

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untitled.cdx

$$$$
untitled.cdx
csChFnd80/08181710252D

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64

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C28H39N7O3

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BI 2536

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S1109

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PLK

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csChFnd80/08181710252D

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mTOR

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Everolimus.cdx

$$$$
TW 37.cdx
csChFnd80/08181710252D

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TW 37.cdx

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HDAC

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Free Base

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http://www.selleckchem.com/products/MGCD0103(Mocetinostat).html

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726169-73-9.cdx

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Sirtuin

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Hydrochloride

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http://www.selleckchem.com/products/SRT1720.html

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1001645-58-4

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EGFR

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http://www.selleckchem.com/products/Erlotinib-Hydrochloride.

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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

$$$$

csChFnd80/08181710252D

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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
csChFnd80/08181710252D

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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
csChFnd80/08181710252D

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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
csChFnd80/08181710252D

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100

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C14H11F3N2OS

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XAV-939

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S1180

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N/A

>  <Target> (100)
Wnt/beta-catenin

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Free Base

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http://www.selleckchem.com/products/XAV-939.html

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284028-89-3

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3.676

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2

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1

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2

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XAV-939.cdx

$$$$
ENMD-2076.cdx
csChFnd80/08181710252D

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101

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C21H25N7

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375.4701

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ENMD-2076

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S1181

>  <Synonyms> (101)
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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3

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2

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5

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ENMD-2076.cdx

$$$$
Danoprevir (RG7227,ITMN-191,RO5190591).cdx
csChFnd80/08181710252D

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>  <Mol_ID> (102)
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)
http://www.selleckchem.com/products/Danoprevir.html

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

>  <ALogP> (102)
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3

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8

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

$$$$
Ritonavir.cdx
csChFnd80/08181710252D

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Norvir, Norvir Softgel

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HIV Protease

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155213-67-5

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csChFnd80/08181710252D

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GTx-024, MK-2866

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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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csChFnd80/08181710252D

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Telomerase

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321674-73-1

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BIBR1532.cdx

$$$$
Anastrozole.cdx
csChFnd80/08181710252D

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Aromatase

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csChFnd80/08181710252D

 32 34  0  0  0  0  0  0  0  0999 V2000
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 30 32  1  0  0  0  0
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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11

>  <Name> (107)
S119401 CUDC-101.cdx

$$$$
Exemestane.cdx
csChFnd80/08181710252D

 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
csChFnd80/08181710252D

 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
csChFnd80/08181710252D

 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
csChFnd80/08181710252D

 41 45  0  0  0  0  0  0  0  0999 V2000
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   12.0596    9.5835    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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 28 31  1  0  0  0  0
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 32 35  1  0  0  0  0
 17 19  1  1  0  0  0
 12 36  1  1  0  0  0
  9 37  1  1  0  0  0
  5 38  1  1  0  0  0
  4 39  1  6  0  0  0
 10 40  1  6  0  0  0
 11 41  1  6  0  0  0
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
csChFnd80/08181710252D

 28 29  0  0  0  0  0  0  0  0999 V2000
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  6  1  2  0  0  0  0
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  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
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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
csChFnd80/08181710252D

 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
csChFnd80/08181710252D

 41 44  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <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
csChFnd80/08181710252D

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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

>  <HBD_Count> (115)
3

>  <Num_RotatableBonds> (115)
9

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

$$$$
OSI-930.cdx
csChFnd80/08181710252D

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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
csChFnd80/08181710252D

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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
csChFnd80/08181710252D

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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
csChFnd80/08181710252D

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>  <Mol_ID> (119)
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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>  <HBA_Count> (119)
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>  <Name> (119)
Topotecan.cdx

$$$$
2-Methoxyestradiol.cdx
csChFnd80/08181710252D

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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)
1

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

$$$$
Letrozole.cdx
csChFnd80/08181710252D

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121

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

>  <Catalog Number> (121)
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
csChFnd80/08181710252D

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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

>  <Synonyms> (122)
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

>  <Num_RotatableBonds> (122)
1

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Methazolastone (Temozolomide).cdx

$$$$
MP-470.cdx
csChFnd80/08181710252D

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123

>  <Formula> (123)
C23H21N5O3S

>  <MolWeight> (123)
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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5

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1

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5

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MP-470.cdx

$$$$
JNJ-7706621.cdx
csChFnd80/08181710252D

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>  <Mol_ID> (124)
124

>  <Formula> (124)
C15H12F2N6O3S

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394.3559864

>  <Item Name> (124)
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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4

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

$$$$
Dienogest.cdx
csChFnd80/08181710252D

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>  <Mol_ID> (125)
125

>  <Formula> (125)
C20H25NO2

>  <MolWeight> (125)
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>  <Item Name> (125)
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S1251

>  <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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1

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0

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>  <Name> (125)
Dienogest.cdx

$$$$
prasugrel.cdx
csChFnd80/08181710252D

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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
csChFnd80/08181710252D

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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
csChFnd80/08181710252D

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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
csChFnd80/08181710252D

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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
csChFnd80/08181710252D

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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
csChFnd80/08181710252D

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FGFR, VEGFR

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PD173074.cdx

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Raf

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csChFnd80/08181710252D

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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
csChFnd80/08181710252D

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>  <Formula> (136)
C12H13NO3

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Aniracetam

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Draganon, Sarpul, Ampamet

>  <Target> (136)
AMPA Receptor-kainate Receptor-NMDA Receptor

>  <Form> (136)
Free Base

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

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Aniracetam.cdx

$$$$
Asenapine maleate.cdx
csChFnd80/08181710252D

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137

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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

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

>  <CAS Number> (137)
65576-45-6, 135883-08-8 (Maleic acid)

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Asenapine maleate.cdx

$$$$
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csChFnd80/08181710252D

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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
csChFnd80/08181710252D

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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
csChFnd80/08181710252D

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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

>  <HBD_Count> (141)
1

>  <Num_RotatableBonds> (141)
12

>  <Name> (141)
Cilnidipine.cdx

$$$$
Dapoxetine hydrochloride.cdx
csChFnd80/08181710252D

 24 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <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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6

>  <Name> (142)
Dapoxetine hydrochloride.cdx

$$$$
Anagrelide hydrochloride.cdx
csChFnd80/08181710252D

 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

>  <Num_RotatableBonds> (143)
0

>  <Name> (143)
Anagrelide hydrochloride.cdx

$$$$
Felodipine.cdx
csChFnd80/08181710252D

 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
csChFnd80/08181710252D

 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
csChFnd80/08181710252D

 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
csChFnd80/08181710252D

 31 32  0  0  0  0  0  0  0  0999 V2000
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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
csChFnd80/08181710252D

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.0976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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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
csChFnd80/08181710252D

 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
    1.8491    3.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5346    4.8871    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.1318    1.5236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3685    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
    4.6230    6.0987    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
  4  1  2  0  0  0  0
  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
csChFnd80/08181710252D

 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
  4  2  2  0  0  0  0
 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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  6  7  2  0  0  0  0
 13  6  1  0  0  0  0
 18  7  1  0  0  0  0
 12  8  1  0  0  0  0
  9 17  1  0  0  0  0
 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
 15 12  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 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
csChFnd80/08181710252D

 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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    2.4207    2.5321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    2.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    4.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.5345    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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  6  1  1  0  0  0  0
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 10  5  1  0  0  0  0
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 27 22  1  0  0  0  0
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
csChFnd80/08181710252D

 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
csChFnd80/08181710252D

 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

>  <URL> (153)
http://www.selleckchem.com/products/Alizarin.html

>  <CAS Number> (153)
72-48-0

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2.324

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2

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2

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0

>  <Name> (153)
Alizarin.cdx

$$$$
Costunolide.cdx
csChFnd80/08181710252D

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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
csChFnd80/08181710252D

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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

>  <HBA_Count> (155)
2

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2

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Dexamethasone.cdx

$$$$
Doxazosin mesylate.cdx
csChFnd80/08181710252D

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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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 19 20  2  0  0  0  0
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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
csChFnd80/08181710252D

 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
    4.8064    1.5157    0.0000 C   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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  6 10  2  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  2  0  0  0  0
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 17 18  2  0  0  0  0
 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
csChFnd80/08181710252D

 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
    2.4165    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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 20 21  1  0  0  0  0
 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
csChFnd80/08181710252D

 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
csChFnd80/08181710252D

 34 36  0  0  0  0  0  0  0  0999 V2000
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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
csChFnd80/08181710252D

 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
csChFnd80/08181710252D

 36 40  0  0  0  0  0  0  0  0999 V2000
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 28 24  1  0  0  0  0
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 32 36  1  0  0  0  0
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
csChFnd80/08181710252D

 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
csChFnd80/08181710252D

 27 30  0  0  0  0  0  0  0  0999 V2000
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 13  7  1  0  0  0  0
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 17  9  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
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
csChFnd80/08181710252D

 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
csChFnd80/08181710252D

 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
csChFnd80/08181710252D

 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
csChFnd80/08181710252D

 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
csChFnd80/08181710252D

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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
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  5  9  1  0  0  0  0
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 17 18  2  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
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 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  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
 24 33  1  1  0  0  0
 33 34  1  0  0  0  0
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 36 38  1  0  0  0  0
 38 39  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
csChFnd80/08181710252D

 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
    5.3135    4.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2523    5.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8313    3.7533    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  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
csChFnd80/08181710252D

 42 43  0  0  0  0  0  0  0  0999 V2000
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   13.3073    6.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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
csChFnd80/08181710252D

 36 36  0  0  0  0  0  0  0  0999 V2000
    6.2879    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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
csChFnd80/08181710252D

 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
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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
csChFnd80/08181710252D

 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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  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
csChFnd80/08181710252D

 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
csChFnd80/08181710252D

 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
csChFnd80/08181710252D

 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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Free Base

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Tenofovir (Viread)

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S1401

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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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781661-94-7

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>  <Mol_ID> (185)
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Dehydrogenase

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Free Base

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13647-35-3

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$$$$
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4

>  <Name> (186)
Clopidogrel bisulfate.cdx

$$$$
Droxinostat.cdx
csChFnd80/08181710252D

 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
csChFnd80/08181710252D

 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
    5.4039    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6163    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 13  1  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
csChFnd80/08181710252D

 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
    3.6247    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 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
csChFnd80/08181710252D

 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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 17  9  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
csChFnd80/08181710252D

 32 35  0  0  0  0  0  0  0  0999 V2000
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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
csChFnd80/08181710252D

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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

$$$$

csChFnd80/08181710252D

 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
csChFnd80/08181710252D

 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
csChFnd80/08181710252D

 22 24  0  0  0  0  0  0  0  0999 V2000
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    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
csChFnd80/08181710252D

 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
csChFnd80/08181710252D

 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
csChFnd80/08181710252D

 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
csChFnd80/08181710252D

 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

>  <HBA_Count> (199)
3

>  <HBD_Count> (199)
1

>  <Num_RotatableBonds> (199)
9

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

$$$$
Tipifarnib.cdx
csChFnd80/08181710252D

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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
csChFnd80/08181710252D

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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
csChFnd80/08181710252D

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>  <Mol_ID> (202)
202

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>  <MolWeight> (202)
343.4168

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PDE

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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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Topoisomerase

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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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http://www.selleckchem.com/products/TSU-68(SU6668).html

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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
csChFnd80/08181710252D

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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
csChFnd80/08181710252D

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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
csChFnd80/08181710252D

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    9.7329    8.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5334    9.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  7  1  0  0  0  0
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  8  9  2  0  0  0  0
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  1 17  1  0  0  0  0
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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

$$$$

csChFnd80/08181710252D

 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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    9.4060   -2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8267   -5.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9730   -6.9898    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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  9 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
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
csChFnd80/08181710252D

 39 43  0  0  0  0  0  0  0  0999 V2000
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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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
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 27 22  1  0  0  0  0
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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
csChFnd80/08181710252D

 20 22  0  0  0  0  0  0  0  0999 V2000
    2.6550    3.6175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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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
csChFnd80/08181710252D

 41 42  0  0  0  0  0  0  0  0999 V2000
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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

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LY2228820.cdx

$$$$
CELLCEPT (mycophenolate mofetil).cdx
csChFnd80/08181710252D

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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

>  <HBD_Count> (224)
1

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10

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

$$$$
NEOTHYLLINE (dyphylline).cdx
csChFnd80/08181710252D

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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
csChFnd80/08181710252D

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M  END
>  <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
csChFnd80/08181710252D

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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
csChFnd80/08181710252D

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M  END
>  <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

>  <HBA_Count> (240)
2

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4

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6

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

$$$$
Pimobendan.cdx
csChFnd80/08181710252D

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M  END
>  <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

>  <Target> (241)
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
csChFnd80/08181710252D

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242

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ATM

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KU-60019.cdx

$$$$
BS-181.cdx
csChFnd80/08181710252D

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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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BS-181.cdx

$$$$
Fasudil HCl.cdx
csChFnd80/08181710252D

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254

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

>  <Catalog Number> (254)
S1573

>  <Synonyms> (254)
AT-877

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ROCK

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

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>  <Name> (254)
Fasudil HCl.cdx

$$$$
BIRB 796 (Doramapimod).cdx
csChFnd80/08181710252D

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255

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C31H37N5O3

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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
csChFnd80/08181710252D

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

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

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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)
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>  <Name> (256)
RO4929097.cdx

$$$$
Tie 2k inase inhibitor.cdx
csChFnd80/08181710252D

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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
csChFnd80/08181710252D

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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)
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>  <Name> (258)
Altrenogest.cdx

$$$$
Apixaban.cdx
csChFnd80/08181710252D

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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
csChFnd80/08181710252D

 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

$$$$

csChFnd80/08181710252D

 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
csChFnd80/08181710252D

 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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    4.8497    2.3415    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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  5  6  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
 10 13  1  0  0  0  0
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
csChFnd80/08181710252D

 15 16  0  0  0  0  0  0  0  0999 V2000
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    5.9744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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

>  <CAS Number> (263)
1744-22-5

>  <ALogP> (263)
3.828

>  <HBA_Count> (263)
2

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1

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2

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RILUZOLE (riluzole).cdx

$$$$
RISPERIDONE (risperidone).cdx
csChFnd80/08181710252D

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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
csChFnd80/08181710252D

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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

>  <Target> (265)
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
csChFnd80/08181710252D

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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

>  <CAS Number> (266)
26159-34-2

>  <ALogP> (266)
1.375

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1

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0

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>  <Name> (266)
Naproxen sodium.cdx

$$$$
ALLOPURINOL (allopurinol).cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (267)
267

>  <Formula> (267)
C5H4N4O

>  <MolWeight> (267)
136.11146

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

>  <Catalog Number> (267)
S1630

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Aloprim

>  <Target> (267)
Others

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Free Base

>  <URL> (267)
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
csChFnd80/08181710252D

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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

>  <ALogP> (268)
3.607

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1

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0

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4

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ACHES-N-PAIN (ibuprofen).cdx

$$$$
ACTRON (ketoprofen).cdx
csChFnd80/08181710252D

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>  <Mol_ID> (269)
269

>  <Formula> (269)
C16H14O3

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

>  <Catalog Number> (269)
S1645

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Orudis, Oruvail

>  <Target> (269)
COX

>  <Form> (269)
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
csChFnd80/08181710252D

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>  <Mol_ID> (270)
270

>  <Formula> (270)
C32H34O10

>  <MolWeight> (270)
578.60636

>  <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
csChFnd80/08181710252D

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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
csChFnd80/08181710252D

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>  <Mol_ID> (272)
272

>  <Formula> (272)
C19H21N3O5

>  <MolWeight> (272)
371.38714

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

>  <Catalog Number> (272)
S1662

>  <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
csChFnd80/08181710252D

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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)
3.938

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1

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1

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

$$$$
Pregnenolone.cdx
csChFnd80/08181710252D

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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
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
csChFnd80/08181710252D

 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
csChFnd80/08181710252D

 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
 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  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
csChFnd80/08181710252D

 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
csChFnd80/08181710252D

 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
csChFnd80/08181710252D

 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
    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  1  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  2  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
  6  8  2  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  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
csChFnd80/08181710252D

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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
csChFnd80/08181710252D

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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
csChFnd80/08181710252D

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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
csChFnd80/08181710252D

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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

>  <HBA_Count> (283)
3

>  <HBD_Count> (283)
2

>  <Num_RotatableBonds> (283)
2

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

$$$$
NEVIRAPINE (nevirapine).cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (284)
284

>  <Formula> (284)
C15H14N4O

>  <MolWeight> (284)
266.29786

>  <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
csChFnd80/08181710252D

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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

>  <HBD_Count> (285)
1

>  <Num_RotatableBonds> (285)
10

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

$$$$
QUETIAPINE FUMARATE (quetiapine fumarate).cdx
csChFnd80/08181710252D

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M  END
>  <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

>  <Num_RotatableBonds> (286)
14

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

$$$$
TARACTAN (chlorprothixene).cdx
csChFnd80/08181710252D

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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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
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 10  5  1  0  0  0  0
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 14  9  1  0  0  0  0
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  7 16  2  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
csChFnd80/08181710252D

 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
    2.3134    5.9015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6204    5.3998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5015    6.4878    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    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
csChFnd80/08181710252D

 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
 21 22  1  0  0  0  0
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 26 27  1  0  0  0  0
 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
csChFnd80/08181710252D

 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
    1.4276    7.3290    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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 32 33  2  3  0  0  0
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 31 35  2  0  0  0  0
 31 36  1  0  0  0  0
 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
csChFnd80/08181710252D

 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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Baricitinib (LY3009104)

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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
csChFnd80/08181710252D

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>  <Mol_ID> (293)
293

>  <Formula> (293)
C10H16N6S

>  <MolWeight> (293)
252.33924

>  <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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2

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3

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7

>  <Name> (293)
cimetidine.cdx

$$$$
LEXXEL (enalapril maleate).cdx
csChFnd80/08181710252D

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>  <Mol_ID> (294)
294

>  <Formula> (294)
C24H32N2O9

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

>  <Catalog Number> (294)
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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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LEXXEL (enalapril maleate).cdx

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

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Free Base

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http://www.selleckchem.com/products/Nefiracetam(Translon).html

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77191-36-7

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Nefiracetam.cdx

$$$$
Nicorandil.cdx
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    6.0538    2.8000    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.1000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   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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  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
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 11 12  1  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
csChFnd80/08181710252D

 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
    2.2928    4.7304    0.0000 C   0  0  2  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
csChFnd80/08181710252D

 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 30  1  0  0  0  0
 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
csChFnd80/08181710252D

 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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 22 23  1  0  0  0  0
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 31 26  1  0  0  0  0
 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
csChFnd80/08181710252D

 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
csChFnd80/08181710252D

 12 12  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> (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
csChFnd80/08181710252D

 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
csChFnd80/08181710252D

 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
csChFnd80/08181710252D

 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
csChFnd80/08181710252D

 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
csChFnd80/08181710252D

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PDE

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Free Base

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Roflumilast.cdx

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csChFnd80/08181710252D

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E7080 (Lenvatinib)

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>  <Target> (307)
VEGFR

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AZD8330.cdx
csChFnd80/08181710252D

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C16H17FIN3O4

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AZD8330

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S2134

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MEK

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>  <URL> (308)
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869357-68-6

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AZD8330.cdx

$$$$
Ethynodiol diacetate.cdx
csChFnd80/08181710252D

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>  <Mol_ID> (309)
309

>  <Formula> (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

>  <CAS Number> (309)
297-76-7

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Ethynodiol diacetate.cdx

$$$$
Atomoxetine hydrochloride.cdx
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310

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82248-59-7

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$$$$
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5-HT Receptor

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BRL54443.cdx

$$$$
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GPR

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GSK 1292263.cdx

$$$$
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csChFnd80/08181710252D

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5-HT Receptor

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HCl

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$$$$
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Flt, Bcr-Abl, Aurora Kinase

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raf265.cdx
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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
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  6  7  1  0  0  0  0
  3  8  1  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
csChFnd80/08181710252D

 27 27  0  0  0  0  0  0  0  0999 V2000
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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
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 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 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
 18 19  1  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
 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
csChFnd80/08181710252D

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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
csChFnd80/08181710252D

 35 36  0  0  0  0  0  0  0  0999 V2000
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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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900185-01-5

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M  END
>  <Mol_ID> (333)
333

>  <Formula> (333)
C18H16F2N6

>  <MolWeight> (333)
354.3566464

>  <Item Name> (333)
AZ 960

>  <Catalog Number> (333)
S2214

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N/A

>  <Target> (333)
JAK

>  <Form> (333)
Free Base

>  <URL> (333)
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

>  <Num_RotatableBonds> (333)
5

>  <Name> (333)
AZ 960.cdx

$$$$
DAPT.cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (334)
334

>  <Formula> (334)
C23H26F2N2O4

>  <MolWeight> (334)
432.4603464

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

>  <Catalog Number> (334)
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
csChFnd80/08181710252D

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M  END
>  <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
csChFnd80/08181710252D

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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

>  <Num_RotatableBonds> (336)
5

>  <Name> (336)
irinotecan.cdx

$$$$
PP442.cdx
csChFnd80/08181710252D

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TORKinib

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mTOR

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PP442.cdx

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Momelotinib (CYT387)

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S2219

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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

$$$$
SB 590885.cdx
csChFnd80/08181710252D

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Raf

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SB 590885.cdx

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Apigenin.cdx
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P450

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520-36-5

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>  <Name> (340)
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
csChFnd80/08181710252D

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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
csChFnd80/08181710252D

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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
csChFnd80/08181710252D

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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
csChFnd80/08181710252D

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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
csChFnd80/08181710252D

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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
csChFnd80/08181710252D

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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
csChFnd80/08181710252D

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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
csChFnd80/08181710252D

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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
csChFnd80/08181710252D

 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
csChFnd80/08181710252D

 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
csChFnd80/08181710252D

 21 23  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> (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
csChFnd80/08181710252D

 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
csChFnd80/08181710252D

 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
    1.2124    2.7240    0.0000 C   0  0  2  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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 13 15  2  0  0  0  0
 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
csChFnd80/08181710252D

 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
csChFnd80/08181710252D

 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
csChFnd80/08181710252D

 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
csChFnd80/08181710252D

 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
  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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 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
csChFnd80/08181710252D

 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
csChFnd80/08181710252D

 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
csChFnd80/08181710252D

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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
csChFnd80/08181710252D

 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
csChFnd80/08181710252D

 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
csChFnd80/08181710252D

 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
csChFnd80/08181710252D

 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  5  1  0  0  0  0
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 12 21  1  1  0  0  0
 17 22  2  0  0  0  0
 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
csChFnd80/08181710252D

 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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    1.8020    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13  9  1  0  0  0  0
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 18  4  1  0  0  0  0
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 27 21  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
csChFnd80/08181710252D

 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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   10.5458    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
csChFnd80/08181710252D

 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
csChFnd80/08181710252D

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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
csChFnd80/08181710252D

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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
csChFnd80/08181710252D

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C26H23F2N3O4

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LY411575

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S2714

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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
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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
csChFnd80/08181710252D

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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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  9 36  1  0  0  0  0
 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
csChFnd80/08181710252D

 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
csChFnd80/08181710252D

 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
csChFnd80/08181710252D

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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
csChFnd80/08181710252D

 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
csChFnd80/08181710252D

 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

$$$$
Oxymetazoline HCl.cdx
csChFnd80/08181710252D

 20 20  0  0  0  0  0  0  0  0999 V2000
    2.4207    4.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    5.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5410    3.0181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4777    4.0585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7777    5.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4083    4.9798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1700    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
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  5 13  1  0  0  0  0
  4 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 15  2  0  0  0  0
M  END
>  <Mol_ID> (382)
382

>  <Formula> (382)
C16H25ClN2O

>  <MolWeight> (382)
296.8355

>  <Item Name> (382)
Oxymetazoline hydrochloride

>  <Catalog Number> (382)
S2495

>  <Synonyms> (382)
N/A

>  <Target> (382)
Adrenergic Receptor

>  <Form> (382)
Hydrochloride

>  <URL> (382)
http://www.selleckchem.com/products/Oxymetazoline-hydrochloride.html

>  <CAS Number> (382)
2315-02-8

>  <ALogP> (382)
3.664

>  <HBA_Count> (382)
1

>  <HBD_Count> (382)
2

>  <Num_RotatableBonds> (382)
3

>  <Name> (382)
Oxymetazoline HCl.cdx

$$$$
Ozagrel.cdx
csChFnd80/08181710252D

 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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    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
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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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  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> (383)
383

>  <Formula> (383)
C13H12N2O2

>  <MolWeight> (383)
228.24658

>  <Item Name> (383)
Ozagrel

>  <Catalog Number> (383)
S2496

>  <Synonyms> (383)
OKY 046

>  <Target> (383)
Factor Xa

>  <Form> (383)
Free Base

>  <URL> (383)
http://www.selleckchem.com/products/Ozagrel.html

>  <CAS Number> (383)
82571-53-7

>  <ALogP> (383)
1.604

>  <HBA_Count> (383)
2

>  <HBD_Count> (383)
0

>  <Num_RotatableBonds> (383)
4

>  <Name> (383)
Ozagrel.cdx

$$$$
GSK2126458.cdx
csChFnd80/08181710252D

 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
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    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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    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    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
   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
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M  END
>  <Mol_ID> (384)
384

>  <Formula> (384)
C25H17F2N5O3S

>  <MolWeight> (384)
505.4959864

>  <Item Name> (384)
Omipalisib (GSK2126458, GSK458)

>  <Catalog Number> (384)
S2658

>  <Synonyms> (384)
N/A

>  <Target> (384)
PI3K, mTOR

>  <Form> (384)
Free Base

>  <URL> (384)
http://www.selleckchem.com/products/gsk2126458.html

>  <CAS Number> (384)
1086062-66-9

>  <ALogP> (384)
3.705

>  <HBA_Count> (384)
7

>  <HBD_Count> (384)
1

>  <Num_RotatableBonds> (384)
6

>  <Name> (384)
GSK2126458.cdx

$$$$
Racecadotril.cdx
csChFnd80/08181710252D

 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
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   10.8825    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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   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
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  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
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 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
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 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
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 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> (385)
385

>  <Formula> (385)
C21H23NO4S

>  <MolWeight> (385)
385.47662

>  <Item Name> (385)
Racecadotril (Acetorphan)

>  <Catalog Number> (385)
S2503

>  <Synonyms> (385)
Acetorphan

>  <Target> (385)
Opioid Receptor

>  <Form> (385)
Free Base

>  <URL> (385)
http://www.selleckchem.com/products/Racecadotril(Acetorphan).html

>  <CAS Number> (385)
81110-73-8

>  <ALogP> (385)
3.128

>  <HBA_Count> (385)
4

>  <HBD_Count> (385)
1

>  <Num_RotatableBonds> (385)
11

>  <Name> (385)
Racecadotril.cdx

$$$$
Scopolamine hydrobromide.cdx
csChFnd80/08181710252D

 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
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    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
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    8.4552    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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    8.4552    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    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
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 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
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 18 20  1  0  0  0  0
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 20  1  1  6  0  0  0
 16 21  1  6  0  0  0
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 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> (386)
386

>  <Formula> (386)
C17H22BrNO4

>  <MolWeight> (386)
384.26488

>  <Item Name> (386)
Scopolamine hydrobromide

>  <Catalog Number> (386)
S2508

>  <Synonyms> (386)
N/A

>  <Target> (386)
AChR

>  <Form> (386)
Hydrobromide

>  <URL> (386)
http://www.selleckchem.com/products/Scopolamine-hydrobromide.html

>  <CAS Number> (386)
114-49-8

>  <ALogP> (386)
1.314

>  <HBA_Count> (386)
3

>  <HBD_Count> (386)
1

>  <Num_RotatableBonds> (386)
5

>  <Name> (386)
Scopolamine hydrobromide.cdx

$$$$
Sotalol HCl.cdx
csChFnd80/08181710252D

 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
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    3.4951    5.2041    0.0000 O   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 10  2  0  0  0  0
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 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> (387)
387

>  <Formula> (387)
C12H21ClN2O3S

>  <MolWeight> (387)
308.82474

>  <Item Name> (387)
Sotalol HCl

>  <Catalog Number> (387)
S2509

>  <Synonyms> (387)
Sotalex

>  <Target> (387)
Adrenergic Receptor

>  <Form> (387)
Hydrochloride

>  <URL> (387)
http://www.selleckchem.com/products/Sotalol-hydrochloride(Betapace).html

>  <CAS Number> (387)
959-24-0

>  <ALogP> (387)
0.876

>  <HBA_Count> (387)
2

>  <HBD_Count> (387)
3

>  <Num_RotatableBonds> (387)
6

>  <Name> (387)
Sotalol HCl.cdx

$$$$
Vardenafil hydrochloride trihydrate.cdx
csChFnd80/08181710252D

 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
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M  END
>  <Mol_ID> (388)
388

>  <Formula> (388)
C23H39ClN6O7S

>  <MolWeight> (388)
579.10976

>  <Item Name> (388)
Vardenafil Hydrochloride Trihydrate (Vivanza

>  <Catalog Number> (388)
S2515

>  <Synonyms> (388)
Levitra

>  <Target> (388)
PDE

>  <Form> (388)
Hydrochloride trihydrate

>  <URL> (388)
http://www.selleckchem.com/products/Vardenafil(Vivanza).html

>  <CAS Number> (388)
330808-88-3

>  <ALogP> (388)
2.109

>  <HBA_Count> (388)
6

>  <HBD_Count> (388)
1

>  <Num_RotatableBonds> (388)
8

>  <Name> (388)
Vardenafil hydrochloride trihydrate.cdx

$$$$
Maprotiline hydrochloride.cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (389)
389

>  <Formula> (389)
C20H24ClN

>  <MolWeight> (389)
313.86426

>  <Item Name> (389)
Maprotiline hydrochloride

>  <Catalog Number> (389)
S2517

>  <Synonyms> (389)
Deprilept, Ludiomil, Psymion

>  <Target> (389)
Reuptake inhibitor

>  <Form> (389)
Hydrochloride

>  <URL> (389)
http://www.selleckchem.com/products/Maprotiline-hydrochloride.html

>  <CAS Number> (389)
10347-81-6

>  <ALogP> (389)
4.498

>  <HBA_Count> (389)
0

>  <HBD_Count> (389)
1

>  <Num_RotatableBonds> (389)
4

>  <Name> (389)
Maprotiline hydrochloride.cdx

$$$$
Naphazoline hydrochloride.cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (390)
390

>  <Formula> (390)
C14H15ClN2

>  <MolWeight> (390)
246.7353

>  <Item Name> (390)
Naphazoline hydrochloride (Naphcon)

>  <Catalog Number> (390)
S2519

>  <Synonyms> (390)
Naphcon, Albalon

>  <Target> (390)
Adrenergic Receptor

>  <Form> (390)
Hydrochloride

>  <URL> (390)
http://www.selleckchem.com/products/Naphazoline-hydrochloride-Naphcon.html

>  <CAS Number> (390)
550-99-2

>  <ALogP> (390)
2.442

>  <HBA_Count> (390)
1

>  <HBD_Count> (390)
1

>  <Num_RotatableBonds> (390)
2

>  <Name> (390)
Naphazoline hydrochloride.cdx

$$$$
Epinephrine bitartrate.cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (391)
391

>  <Formula> (391)
C13H19NO9

>  <MolWeight> (391)
333.29126

>  <Item Name> (391)
Epinephrine bitartrate (Adrenalinium)

>  <Catalog Number> (391)
S2521

>  <Synonyms> (391)
D02149, Adrenalinetartrate, Adrenaline tatrate, Epinephrine Acid Tartrate

>  <Target> (391)
Adrenergic Receptor

>  <Form> (391)
tartrate 

>  <URL> (391)
http://www.selleckchem.com/products/Epinephrine-bitartrate-Adrenalinium.html

>  <CAS Number> (391)
51-42-3

>  <ALogP> (391)
-3.996

>  <HBA_Count> (391)
2

>  <HBD_Count> (391)
6

>  <Num_RotatableBonds> (391)
6

>  <Name> (391)
Epinephrine bitartrate.cdx

$$$$
L-Adrenaline.cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (392)
392

>  <Formula> (392)
C9H13NO3

>  <MolWeight> (392)
183.20442

>  <Item Name> (392)
L-Adrenaline (Epinephrine)

>  <Catalog Number> (392)
S2522

>  <Synonyms> (392)
Adrenaline, d-Adrenaline, Adnephrine, Adrenalin, Chelafrin, Epinefrina, Epinephran, Epirenan, Exadri

>  <Target> (392)
Adrenergic Receptor

>  <Form> (392)
Free Base

>  <URL> (392)
http://www.selleckchem.com/products/L-Adrenaline-Epinephrine.html

>  <CAS Number> (392)
51-43-4

>  <ALogP> (392)
0.372

>  <HBA_Count> (392)
0

>  <HBD_Count> (392)
4

>  <Num_RotatableBonds> (392)
3

>  <Name> (392)
L-Adrenaline.cdx

$$$$
Phenytoin sodium.cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (393)
393

>  <Formula> (393)
C15H11N2NaO2

>  <MolWeight> (393)
274.24981

>  <Item Name> (393)
Phenytoin sodium (Dilantin)

>  <Catalog Number> (393)
S2524

>  <Synonyms> (393)
Aleviatin, Diphenylhydantoin sodium, Eptoin, Phenytoin soluble, Prompt; Phenytek

>  <Target> (393)
Sodium Channel

>  <Form> (393)
Sodium Salt

>  <URL> (393)
http://www.selleckchem.com/products/Phenytoin-sodium-Dilantin.html

>  <CAS Number> (393)
630-93-3

>  <ALogP> (393)
2.084

>  <HBA_Count> (393)
2

>  <HBD_Count> (393)
1

>  <Num_RotatableBonds> (393)
2

>  <Name> (393)
Phenytoin sodium.cdx

$$$$
Phenytoin.cdx
csChFnd80/08181710252D

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>  <Mol_ID> (394)
394

>  <Formula> (394)
C15H12N2O2

>  <MolWeight> (394)
252.26798

>  <Item Name> (394)
Phenytoin (Lepitoin)

>  <Catalog Number> (394)
S2525

>  <Synonyms> (394)
Di-Hydan, Dihycon, Dilabid, Diphedan, Diphenat, Diphenylan, Diphenylhydantoin, Hydantol, Lehydan, NS

>  <Target> (394)
Sodium Channel

>  <Form> (394)
Free Base

>  <URL> (394)
http://www.selleckchem.com/products/Phenytoin-Lepitoin.html

>  <CAS Number> (394)
57-41-0

>  <ALogP> (394)
2.105

>  <HBA_Count> (394)
2

>  <HBD_Count> (394)
2

>  <Num_RotatableBonds> (394)
2

>  <Name> (394)
Phenytoin.cdx

$$$$
Dopamine hydrochloride.cdx
csChFnd80/08181710252D

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>  <Mol_ID> (395)
395

>  <Formula> (395)
C8H12ClNO2

>  <MolWeight> (395)
189.63938

>  <Item Name> (395)
Dopamine hydrochloride (Inotropin)

>  <Catalog Number> (395)
S2529

>  <Synonyms> (395)
ASL 279, Cardiosteril, Dopamine Fresenius, Dopastat, Intropin, Rascordin, Revivan, Tensamin

>  <Target> (395)
Dopamine Receptor

>  <Form> (395)
Hydrochloride

>  <URL> (395)
http://www.selleckchem.com/products/Dopamine-hydrochloride-Inotropin.html

>  <CAS Number> (395)
62-31-7

>  <ALogP> (395)
1.155

>  <HBA_Count> (395)
0

>  <HBD_Count> (395)
3

>  <Num_RotatableBonds> (395)
2

>  <Name> (395)
Dopamine hydrochloride.cdx

$$$$
Asaraldehyde.cdx
csChFnd80/08181710252D

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>  <Mol_ID> (396)
396

>  <Formula> (396)
C10H12O4

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196.19988

>  <Item Name> (396)
Asaraldehyde (Asaronaldehyde)

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S2531

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Asaronaldehyde, Asarylaldehyde, NSC 89299

>  <Target> (396)
COX

>  <Form> (396)
Free Base

>  <URL> (396)
http://www.selleckchem.com/products/Asaraldehyde-Asaronaldehyde.html

>  <CAS Number> (396)
4460-86-0

>  <ALogP> (396)
1.54

>  <HBA_Count> (396)
4

>  <HBD_Count> (396)
0

>  <Num_RotatableBonds> (396)
4

>  <Name> (396)
Asaraldehyde.cdx

$$$$
Ritodrine hydrochloride.cdx
csChFnd80/08181710252D

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>  <Mol_ID> (397)
397

>  <Formula> (397)
C17H22ClNO3

>  <MolWeight> (397)
323.81448

>  <Item Name> (397)
Ritodrine hydrochloride (Yutopar)

>  <Catalog Number> (397)
S2533

>  <Synonyms> (397)
DU 21220; Miolene; NSC 291565

>  <Target> (397)
Adrenergic Receptor

>  <Form> (397)
Hydrochloride

>  <URL> (397)
www.selleckchem.com/products/Ritodrine-hydrochloride-Yutopar.html

>  <CAS Number> (397)
23239-51-2

>  <ALogP> (397)
3.037

>  <HBA_Count> (397)
0

>  <HBD_Count> (397)
4

>  <Num_RotatableBonds> (397)
6

>  <Name> (397)
Ritodrine hydrochloride.cdx

$$$$
untitled.cdx
csChFnd80/08181710252D

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>  <Mol_ID> (398)
398

>  <Formula> (398)
C19H18ClN3O5S

>  <MolWeight> (398)
435.88132

>  <Item Name> (398)
Rivaroxaban (Xarelto)

>  <Catalog Number> (398)
S3002

>  <Synonyms> (398)
N/A

>  <Target> (398)
Factor Xa

>  <Form> (398)
Free Base

>  <URL> (398)
http://www.selleckchem.com/products/Rivaroxaban.html

>  <CAS Number> (398)
366789-02-8

>  <ALogP> (398)
1.797

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>  <Name> (398)
untitled.cdx

$$$$
untitled.cdx
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C15H9FN2O3

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PTC124 (Ataluren)

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S6003

>  <Synonyms> (399)
N/A

>  <Target> (399)
CFTR

>  <Form> (399)
Free Base

>  <URL> (399)
http://www.selleckchem.com/products/PTC124.html

>  <CAS Number> (399)
775304-57-9

>  <ALogP> (399)
2.98

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4

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0

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untitled.cdx

$$$$
untitled.cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (400)
400

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C19H12F4N4O2

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404.3177928

>  <Item Name> (400)
VX-702

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S6005

>  <Synonyms> (400)
N/A

>  <Target> (400)
p38 MAPK

>  <Form> (400)
Free Base

>  <URL> (400)
http://www.selleckchem.com/products/VX-702.html

>  <CAS Number> (400)
745833-23-2

>  <ALogP> (400)
3.682

>  <HBA_Count> (400)
3

>  <HBD_Count> (400)
2

>  <Num_RotatableBonds> (400)
4

>  <Name> (400)
untitled.cdx

$$$$
CP-690550 citrate.cdx
csChFnd80/08181710252D

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>  <Mol_ID> (401)
401

>  <Formula> (401)
C22H28N6O8

>  <MolWeight> (401)
504.49312

>  <Item Name> (401)
Tofacitinib citrate (CP-690550 citrate)

>  <Catalog Number> (401)
S5001

>  <Synonyms> (401)
N/A

>  <Target> (401)
JAK

>  <Form> (401)
Citrate

>  <URL> (401)
http://www.selleckchem.com/products/CP-690550.html

>  <CAS Number> (401)
540737-29-9

>  <ALogP> (401)
0.193

>  <HBA_Count> (401)
6

>  <HBD_Count> (401)
1

>  <Num_RotatableBonds> (401)
8

>  <Name> (401)
CP-690550 citrate.cdx

$$$$
Toremifene Citrate.cdx
csChFnd80/08181710252D

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>  <Mol_ID> (402)
402

>  <Formula> (402)
C32H36ClNO8

>  <MolWeight> (402)
598.08314

>  <Item Name> (402)
Toremifene Citrate (Fareston, Acapodene)

>  <Catalog Number> (402)
S1776

>  <Synonyms> (402)
Fareston, Acapodene

>  <Target> (402)
Estrogen/progestogen Receptor

>  <Form> (402)
Citrate

>  <URL> (402)
www.selleckchem.com/products/Toremifene-Citrate(Fareston).html

>  <CAS Number> (402)
89778-27-8

>  <ALogP> (402)
1.945

>  <HBA_Count> (402)
4

>  <HBD_Count> (402)
0

>  <Num_RotatableBonds> (402)
14

>  <Name> (402)
Toremifene Citrate.cdx

$$$$
CAL-1011.cdx
csChFnd80/08181710252D

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N/A

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VEGFR, PDGFR, c-Kit

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$$$$
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AMPK

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Hydrochloride

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Phenformin hydrochloride.cdx

$$$$
AZD5438.cdx
csChFnd80/08181710252D

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CDK

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Free Base

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AZD5438.cdx

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CK-1827452, CK1827452

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ATPase

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Proteasome

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133407-82-6

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MG132.cdx

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mTOR

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Free Base

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OSI-027.cdx

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N/A

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DNA-PK, mTOR, PDGF

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>  <Name> (413)
PP121.cdx

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DUB, Bcr-Abl

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856243-80-6

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>  <Name> (414)
WP1130.cdx

$$$$
Clomifene citrate.cdx
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M  END
>  <Mol_ID> (415)
415

>  <Formula> (415)
C32H36ClNO8

>  <MolWeight> (415)
598.08314

>  <Item Name> (415)
Clomifene citrate (Serophene)

>  <Catalog Number> (415)
S2561

>  <Synonyms> (415)
Clomid, Serophene, Milophene

>  <Target> (415)
Estrogen/progestogen Receptor

>  <Form> (415)
Citrate

>  <URL> (415)
http://www.selleckchem.com/products/Clomifene-citrate-Serophene.html

>  <CAS Number> (415)
50-41-9

>  <ALogP> (415)
2.129

>  <HBA_Count> (415)
4

>  <HBD_Count> (415)
0

>  <Num_RotatableBonds> (415)
14

>  <Name> (415)
Clomifene citrate.cdx

$$$$
Isoprenaline hydrochloride.cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (416)
416

>  <Formula> (416)
C11H18ClNO3

>  <MolWeight> (416)
247.71852

>  <Item Name> (416)
Isoprenaline hydrochloride

>  <Catalog Number> (416)
S2566

>  <Synonyms> (416)
Isuprel, Isadrine, Euspiran, Proternol, NSC 37745, NSC 89747

>  <Target> (416)
Adrenergic Receptor

>  <Form> (416)
Hydrochloride

>  <URL> (416)
http://www.selleckchem.com/products/Isoprenaline-hydrochloride.html

>  <CAS Number> (416)
51-30-9

>  <ALogP> (416)
1.481

>  <HBA_Count> (416)
0

>  <HBD_Count> (416)
4

>  <Num_RotatableBonds> (416)
4

>  <Name> (416)
Isoprenaline hydrochloride.cdx

$$$$
Rosiglitazone.cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (417)
417

>  <Formula> (417)
C18H19N3O3S

>  <MolWeight> (417)
357.42676

>  <Item Name> (417)
Rosiglitazone (Avandia)

>  <Catalog Number> (417)
S2556

>  <Synonyms> (417)
Avandia, BRL-49653

>  <Target> (417)
PPAR

>  <Form> (417)
Free Base

>  <URL> (417)
http://www.selleckchem.com/products/Rosiglitazone-Avandia.html

>  <CAS Number> (417)
122320-73-4

>  <ALogP> (417)
3.268

>  <HBA_Count> (417)
4

>  <HBD_Count> (417)
1

>  <Num_RotatableBonds> (417)
7

>  <Name> (417)
Rosiglitazone.cdx

$$$$
BKM-120.cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (418)
418

>  <Formula> (418)
C18H21F3N6O2

>  <MolWeight> (418)
410.3935496

>  <Item Name> (418)
BKM120 (NVP-BKM120)

>  <Catalog Number> (418)
S2247

>  <Synonyms> (418)
N/A

>  <Target> (418)
PI3K

>  <Form> (418)
Free Base

>  <URL> (418)
http://www.selleckchem.com/products/BKM-120.html

>  <CAS Number> (418)
944396-07-0

>  <ALogP> (418)
2.342

>  <HBA_Count> (418)
5

>  <HBD_Count> (418)
1

>  <Num_RotatableBonds> (418)
4

>  <Name> (418)
BKM-120.cdx

$$$$
GW3965 hydrochloride.cdx
csChFnd80/08181710252D

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S2630

>  <Synonyms> (419)
GW-3965

>  <Target> (419)
Liver X Receptor

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hydrochloride

>  <URL> (419)
http://www.selleckchem.com/products/gw3965.html

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405911-17-3

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$$$$
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csChFnd80/08181710252D

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420

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C22H19N5O

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Galunisertib (LY2157299)

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S2230

>  <Synonyms> (420)
N/A

>  <Target> (420)
TGF-beta/Smad

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Free Base

>  <URL> (420)
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700874-72-2

>  <ALogP> (420)
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4

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1

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LY2157299.cdx

$$$$
TAK733.cdx
csChFnd80/08181710252D

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>  <Mol_ID> (421)
421

>  <Formula> (421)
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>  <MolWeight> (421)
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>  <Item Name> (421)
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>  <Synonyms> (421)
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>  <Target> (421)
MEK

>  <Form> (421)
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>  <URL> (421)
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>  <CAS Number> (421)
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>  <ALogP> (421)
0.383

>  <HBA_Count> (421)
3

>  <HBD_Count> (421)
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>  <Num_RotatableBonds> (421)
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>  <Name> (421)
TAK733.cdx

$$$$
URB597.cdx
csChFnd80/08181710252D

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$$$$
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443

>  <Formula> (443)
C22H22IN3O3

>  <MolWeight> (443)
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>  <Item Name> (443)
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>  <Catalog Number> (443)
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>  <Synonyms> (443)
AM1241

>  <Target> (443)
Cannabinoid Receptor

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Free Base

>  <URL> (443)
http://www.selleckchem.com/products/AM-1241.html

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444912-48-5

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AM1241.cdx

$$$$
TWS119.cdx
csChFnd80/08181710252D

 24 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (444)
444

>  <Formula> (444)
C18H14N4O2

>  <MolWeight> (444)
318.32936

>  <Item Name> (444)
TWS119

>  <Catalog Number> (444)
S1590

>  <Synonyms> (444)
N/A

>  <Target> (444)
GSK-3

>  <Form> (444)
Free Base

>  <URL> (444)
http://www.selleckchem.com/products/TWS119.html

>  <CAS Number> (444)
601514-19-6

>  <ALogP> (444)
3.464

>  <HBA_Count> (444)
3

>  <HBD_Count> (444)
3

>  <Num_RotatableBonds> (444)
3

>  <Name> (444)
TWS119.cdx

$$$$
Apatinib.cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (445)
445

>  <Formula> (445)
C25H27N5O4S

>  <MolWeight> (445)
493.57798

>  <Item Name> (445)
Apatinib (YN968D1)

>  <Catalog Number> (445)
S2221

>  <Synonyms> (445)
YN968D1

>  <Target> (445)
VEGFR

>  <Form> (445)
Sulfate

>  <URL> (445)
http://www.selleckchem.com/products/Apatinib-YN968D1.html

>  <CAS Number> (445)
811803-05-1

>  <ALogP> (445)
3.164

>  <HBA_Count> (445)
3

>  <HBD_Count> (445)
2

>  <Num_RotatableBonds> (445)
6

>  <Name> (445)
Apatinib.cdx

$$$$
untitled.cdx
csChFnd80/08181710252D

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>  <Mol_ID> (446)
446

>  <Formula> (446)
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>  <MolWeight> (446)
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>  <Item Name> (446)
BMS-536924

>  <Catalog Number> (446)
S1012

>  <Synonyms> (446)
N/A

>  <Target> (446)
IGF-1R

>  <Form> (446)
Free Base

>  <URL> (446)
http://www.selleckchem.com/products/BMS-536924.html

>  <CAS Number> (446)
468740-43-4

>  <ALogP> (446)
2.385

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3

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4

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6

>  <Name> (446)
untitled.cdx

$$$$
937174-76-0.cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (454)
454

>  <Formula> (454)
C24H29ClN2O3

>  <MolWeight> (454)
428.95166

>  <Item Name> (454)
ADL5859 HCl

>  <Catalog Number> (454)
S1139

>  <Synonyms> (454)
N/A

>  <Target> (454)
Opioid Receptor

>  <Form> (454)
Hydrochloride

>  <URL> (454)
http://www.selleckchem.com/products/ADL-5859.html

>  <CAS Number> (454)
850173-95-4

>  <ALogP> (454)
3.196

>  <HBA_Count> (454)
2

>  <HBD_Count> (454)
2

>  <Num_RotatableBonds> (454)
4

>  <Name> (454)
ADL5859.cdx

$$$$
Ciprofibrate.cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (455)
455

>  <Formula> (455)
C13H14Cl2O3

>  <MolWeight> (455)
289.15446

>  <Item Name> (455)
Ciprofibrate

>  <Catalog Number> (455)
S2665

>  <Synonyms> (455)
N/A

>  <Target> (455)
PPAR

>  <Form> (455)
Free Base

>  <URL> (455)
http://www.selleckchem.com/products/ciprofibrate.html

>  <CAS Number> (455)
52214-84-3

>  <ALogP> (455)
2.954

>  <HBA_Count> (455)
2

>  <HBD_Count> (455)
0

>  <Num_RotatableBonds> (455)
4

>  <Name> (455)
Ciprofibrate.cdx

$$$$
PHA-665752.cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (456)
456

>  <Formula> (456)
C32H34Cl2N4O4S

>  <MolWeight> (456)
641.60776

>  <Item Name> (456)
PHA-665752

>  <Catalog Number> (456)
S1070

>  <Synonyms> (456)
N/A

>  <Target> (456)
c-Met

>  <Form> (456)
Free Base

>  <URL> (456)
http://www.selleckchem.com/products/PHA-665752.html

>  <CAS Number> (456)
477575-56-7

>  <ALogP> (456)
5.689

>  <HBA_Count> (456)
4

>  <HBD_Count> (456)
2

>  <Num_RotatableBonds> (456)
7

>  <Name> (456)
PHA-665752.cdx

$$$$
Geldanamycin.cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (457)
457

>  <Formula> (457)
C29H40N2O9

>  <MolWeight> (457)
560.6359

>  <Item Name> (457)
Geldanamycin

>  <Catalog Number> (457)
S2713

>  <Synonyms> (457)
N/A

>  <Target> (457)
HSP

>  <Form> (457)
Free Base

>  <URL> (457)
http://www.selleckchem.com/products/geldanamycin.html

>  <CAS Number> (457)
30562-34-6

>  <ALogP> (457)
2.36

>  <HBA_Count> (457)
8

>  <HBD_Count> (457)
3

>  <Num_RotatableBonds> (457)
5

>  <Name> (457)
Geldanamycin.cdx

$$$$
A769662.cdx
csChFnd80/08181710252D

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$$$$
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csChFnd80/08181710252D

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N/A

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PI3K, mTOR

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Free Base

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http://www.selleckchem.com/products/ch5132799.html

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1007207-67-1

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CH2132799.cdx

$$$$
GDC 0980.cdx
csChFnd80/08181710252D

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N/A

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mTOR, PI3K

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Free Base

>  <URL> (467)
http://www.selleckchem.com/products/GDC-0980-RG7422.html

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1032754-93-0

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GDC 0980.cdx

$$$$
Nepicastat hydrochloride.cdx
csChFnd80/08181710252D

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468

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C14H16ClF2N3S

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Nepicastat hydrochloride

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S2695

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SYN117

>  <Target> (468)
Hydroxylase

>  <Form> (468)
Hydrochloride

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170151-24-3

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3.008

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0

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>  <Name> (468)
Nepicastat hydrochloride.cdx

$$$$
CARVEDILOL (carvedilol).cdx
csChFnd80/08181710252D

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469

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>  <MolWeight> (469)
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Carvedilol

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S1831

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Coreg, Dilatrend

>  <Target> (469)
Adrenergic Receptor

>  <Form> (469)
Free Base

>  <URL> (469)
http://www.selleckchem.com/products/carvedilol.html

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72956-09-3

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CARVEDILOL (carvedilol).cdx

$$$$
Phenylephrine hydrochloride.cdx
csChFnd80/08181710252D

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>  <Mol_ID> (470)
470

>  <Formula> (470)
C9H14ClNO2

>  <MolWeight> (470)
203.66596

>  <Item Name> (470)
Phenylephrine hydrochloride

>  <Catalog Number> (470)
S2569

>  <Synonyms> (470)
N/A

>  <Target> (470)
Adrenergic Receptor

>  <Form> (470)
Hydrochloride

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

>  <CAS Number> (470)
61-76-7

>  <ALogP> (470)
0.997

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>  <Name> (470)
Phenylephrine hydrochloride.cdx

$$$$
Medroxyprogesterone acetate.cdx
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>  <Mol_ID> (471)
471

>  <Formula> (471)
C24H34O4

>  <MolWeight> (471)
386.52436

>  <Item Name> (471)
Medroxyprogesterone acetate

>  <Catalog Number> (471)
S2567

>  <Synonyms> (471)
Medroxyprogesterone 17-acetate, MPA

>  <Target> (471)
Estrogen/progestogen Receptor

>  <Form> (471)
Free Base

>  <URL> (471)
http://www.selleckchem.com/products/Medroxyprogesterone-acetate.html

>  <CAS Number> (471)
71-58-9

>  <ALogP> (471)
3.755

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>  <Name> (471)
Medroxyprogesterone acetate.cdx

$$$$
NU-7441(KU-57788).cdx
csChFnd80/08181710252D

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>  <Mol_ID> (472)
472

>  <Formula> (472)
C25H19NO3S

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>  <Item Name> (472)
NU7441(KU-57788)

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S2638

>  <Synonyms> (472)
N/A

>  <Target> (472)
DNA-PK, PI3K

>  <Form> (472)
Free Base

>  <URL> (472)
http://www.selleckchem.com/products/nu7441.html

>  <CAS Number> (472)
503468-95-9

>  <ALogP> (472)
5.403

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0

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>  <Name> (472)
NU-7441(KU-57788).cdx

$$$$
Flavopiridol hydrochloride.cdx
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>  <Mol_ID> (473)
473

>  <Formula> (473)
C21H21Cl2NO5

>  <MolWeight> (473)
438.30114

>  <Item Name> (473)
Flavopiridol (Alvocidib) HCl

>  <Catalog Number> (473)
S2679

>  <Synonyms> (473)
N/A

>  <Target> (473)
CDK

>  <Form> (473)
Hydrochloride

>  <URL> (473)
http://www.selleckchem.com/products/flavopiridol-hydrochloride.html

>  <CAS Number> (473)
131740-09-5

>  <ALogP> (473)
3.49

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>  <Name> (473)
Flavopiridol hydrochloride.cdx

$$$$
PH797804.cdx
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p38 MAPK

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   10.8951    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (482)
482

>  <Formula> (482)
C23H28N4O2

>  <MolWeight> (482)
392.49402

>  <Item Name> (482)
PAC-1

>  <Catalog Number> (482)
S2738

>  <Synonyms> (482)
Procaspase activating compound 1

>  <Target> (482)
Caspase

>  <Form> (482)
Free Base

>  <URL> (482)
http://www.selleckchem.com/products/pac-1.html

>  <CAS Number> (482)
315183-21-2

>  <ALogP> (482)
3.331

>  <HBA_Count> (482)
2

>  <HBD_Count> (482)
2

>  <Num_RotatableBonds> (482)
8

>  <Name> (482)
PAC1.cdx

$$$$
Pramipexole.cdx
csChFnd80/08181710252D

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    4.8329    2.1000    0.0000 C   0  0  1  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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  6  0  0  0
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  8  9  1  0  0  0  0
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 13  5  1  0  0  0  0
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M  END
>  <Mol_ID> (483)
483

>  <Formula> (483)
C10H17N3S

>  <MolWeight> (483)
211.32708

>  <Item Name> (483)
Pramipexole (Mirapex)

>  <Catalog Number> (483)
S2460

>  <Synonyms> (483)
Mirapexin, Sifrol

>  <Target> (483)
Dopamine Receptor

>  <Form> (483)
Free Base

>  <URL> (483)
http://www.selleckchem.com/products/Pramipexole-Mirapex.html

>  <CAS Number> (483)
104632-26-0

>  <ALogP> (483)
1.383

>  <HBA_Count> (483)
1

>  <HBD_Count> (483)
2

>  <Num_RotatableBonds> (483)
3

>  <Name> (483)
Pramipexole.cdx

$$$$
Tubastatin A hydrochloride.cdx
csChFnd80/08181710252D

 26 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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  1  2  2  0  0  0  0
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  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
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 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (484)
484

>  <Formula> (484)
C20H22ClN3O2

>  <MolWeight> (484)
371.86058

>  <Item Name> (484)
Tubastatin A hydrochloride

>  <Catalog Number> (484)
S2627

>  <Synonyms> (484)
N/A

>  <Target> (484)
HDAC

>  <Form> (484)
Hydrochloride

>  <URL> (484)
http://www.selleckchem.com/products/tubastatin-a-hcl.html

>  <CAS Number> (484)
1310693-92-5

>  <ALogP> (484)
3.463

>  <HBA_Count> (484)
1

>  <HBD_Count> (484)
1

>  <Num_RotatableBonds> (484)
3

>  <Name> (484)
Tubastatin A hydrochloride.cdx

$$$$
AG-1478.cdx
csChFnd80/08181710252D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.7951    1.2124    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  3  1  0  0  0  0
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M  END
>  <Mol_ID> (485)
485

>  <Formula> (485)
C16H14ClN3O2

>  <MolWeight> (485)
315.75426

>  <Item Name> (485)
AG-1478 (Tyrphostin AG-1478)

>  <Catalog Number> (485)
S2728

>  <Synonyms> (485)
Tyrphostin AG-1478

>  <Target> (485)
EGFR

>  <Form> (485)
Free Base

>  <URL> (485)
http://www.selleckchem.com/products/ag-1478-tyrphostin-ag-1478.html

>  <CAS Number> (485)
153436-53-4

>  <ALogP> (485)
4.109

>  <HBA_Count> (485)
4

>  <HBD_Count> (485)
1

>  <Num_RotatableBonds> (485)
4

>  <Name> (485)
AG-1478.cdx

$$$$
PF-04691502.cdx
csChFnd80/08181710252D

 31 34  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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 22  7  1  6  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (486)
486

>  <Formula> (486)
C22H27N5O4

>  <MolWeight> (486)
425.48088

>  <Item Name> (486)
PF-04691502

>  <Catalog Number> (486)
S2743

>  <Synonyms> (486)
N/A

>  <Target> (486)
mTOR, PI3K, Akt

>  <Form> (486)
Free Base

>  <URL> (486)
http://www.selleckchem.com/products/pf-04691502.html

>  <CAS Number> (486)
1013101-36-4

>  <ALogP> (486)
1.616

>  <HBA_Count> (486)
6

>  <HBD_Count> (486)
2

>  <Num_RotatableBonds> (486)
6

>  <Name> (486)
PF-04691502.cdx

$$$$
Benidipine hydrochloride.cdx
csChFnd80/08181710252D

 38 40  0  0  0  0  0  0  0  0999 V2000
   12.1033    5.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (487)
487

>  <Formula> (487)
C28H32ClN3O6

>  <MolWeight> (487)
542.02318

>  <Item Name> (487)
Benidipine hydrochloride

>  <Catalog Number> (487)
S2017

>  <Synonyms> (487)
N/A

>  <Target> (487)
calcium channel

>  <Form> (487)
Hydrochloride

>  <URL> (487)
http://www.selleckchem.com/products/benidipine-hydrochloride.html

>  <CAS Number> (487)
91599-74-5

>  <ALogP> (487)
4.36

>  <HBA_Count> (487)
4

>  <HBD_Count> (487)
1

>  <Num_RotatableBonds> (487)
9

>  <Name> (487)
Benidipine hydrochloride.cdx

$$$$
Formoterol fumarate.cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (488)
488

>  <Formula> (488)
C42H52N4O12

>  <MolWeight> (488)
804.88188

>  <Item Name> (488)
Formoterol hemifumarate

>  <Catalog Number> (488)
S2020

>  <Synonyms> (488)
N/A

>  <Target> (488)
Adrenergic Receptor

>  <Form> (488)
Hemifumarate

>  <URL> (488)
http://www.selleckchem.com/products/formoterol-hemifumarate.html

>  <CAS Number> (488)
43229-80-7

>  <ALogP> (488)
-1.526

>  <HBA_Count> (488)
6

>  <HBD_Count> (488)
8

>  <Num_RotatableBonds> (488)
18

>  <Name> (488)
Formoterol fumarate.cdx

$$$$
Ketotifen fumarate.cdx
csChFnd80/08181710252D

 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> (489)
489

>  <Formula> (489)
C23H23NO5S

>  <MolWeight> (489)
425.49742

>  <Item Name> (489)
Ketotifen fumarate (Zaditor)

>  <Catalog Number> (489)
S2024

>  <Synonyms> (489)
N/A

>  <Target> (489)
Histamine Receptor

>  <Form> (489)
Fumarate

>  <URL> (489)
http://www.selleckchem.com/products/ketotifen-fumarate-zaditor.html

>  <CAS Number> (489)
34580-14-8

>  <ALogP> (489)
0.772

>  <HBA_Count> (489)
3

>  <HBD_Count> (489)
0

>  <Num_RotatableBonds> (489)
2

>  <Name> (489)
Ketotifen fumarate.cdx

$$$$
Lacidipine.cdx
csChFnd80/08181710252D

 33 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (490)
490

>  <Formula> (490)
C26H33NO6

>  <MolWeight> (490)
455.54332

>  <Item Name> (490)
Lacidipine (Lacipil, Motens)

>  <Catalog Number> (490)
S1994

>  <Synonyms> (490)
Lacipil, Motens

>  <Target> (490)
Calcium Channel

>  <Form> (490)
Free Base

>  <URL> (490)
http://www.selleckchem.com/products/lacidipine-lacipil-motens.html

>  <CAS Number> (490)
103890-78-4

>  <ALogP> (490)
3.824

>  <HBA_Count> (490)
6

>  <HBD_Count> (490)
1

>  <Num_RotatableBonds> (490)
11

>  <Name> (490)
Lacidipine.cdx

$$$$
Tetracaine hydrochloride.cdx
csChFnd80/08181710252D

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 12 19  2  0  0  0  0
M  END
>  <Mol_ID> (491)
491

>  <Formula> (491)
C15H25ClN2O2

>  <MolWeight> (491)
300.8242

>  <Item Name> (491)
Tetracaine hydrochloride (Pontocaine)

>  <Catalog Number> (491)
S2573

>  <Synonyms> (491)
N/A

>  <Target> (491)
Calcium Channel

>  <Form> (491)
Hydrochloride

>  <URL> (491)
http://www.selleckchem.com/products/tetracaine-hydrochloride-pontocaine.html

>  <CAS Number> (491)
136-47-0

>  <ALogP> (491)
3.343

>  <HBA_Count> (491)
2

>  <HBD_Count> (491)
1

>  <Num_RotatableBonds> (491)
9

>  <Name> (491)
Tetracaine hydrochloride.cdx

$$$$
ENALAPRILAT (enalaprilat).cdx
csChFnd80/08181710252D

 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> (492)
492

>  <Formula> (492)
C18H28N2O7

>  <MolWeight> (492)
384.42412

>  <Item Name> (492)
Enalaprilat dihydrate

>  <Catalog Number> (492)
S1657

>  <Synonyms> (492)
N/A

>  <Target> (492)
RAAS

>  <Form> (492)
Dihydrate

>  <URL> (492)
http://www.selleckchem.com/products/Enalaprilat.html

>  <CAS Number> (492)
84680-54-6

>  <ALogP> (492)
-1.53

>  <HBA_Count> (492)
3

>  <HBD_Count> (492)
1

>  <Num_RotatableBonds> (492)
8

>  <Name> (492)
ENALAPRILAT (enalaprilat).cdx

$$$$
Acemetacin.cdx
csChFnd80/08181710252D

 29 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (493)
493

>  <Formula> (493)
C21H18ClNO6

>  <MolWeight> (493)
415.82372

>  <Item Name> (493)
Acemetacin (Emflex)

>  <Catalog Number> (493)
S2602

>  <Synonyms> (493)
N/A

>  <Target> (493)
COX

>  <Form> (493)
Free Base

>  <URL> (493)
http://www.selleckchem.com/products/acemetacin-emflex.html

>  <CAS Number> (493)
53164-05-9

>  <ALogP> (493)
3.942

>  <HBA_Count> (493)
5

>  <HBD_Count> (493)
0

>  <Num_RotatableBonds> (493)
7

>  <Name> (493)
Acemetacin.cdx

$$$$
Phenacetin.cdx
csChFnd80/08181710252D

 13 13  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (494)
494

>  <Formula> (494)
C10H13NO2

>  <MolWeight> (494)
179.21572

>  <Item Name> (494)
Phenacetin

>  <Catalog Number> (494)
S2577

>  <Synonyms> (494)
N/A

>  <Target> (494)
COX

>  <Form> (494)
Free Base

>  <URL> (494)
http://www.selleckchem.com/products/phenacetin.html

>  <CAS Number> (494)
62-44-2

>  <ALogP> (494)
1.282

>  <HBA_Count> (494)
2

>  <HBD_Count> (494)
1

>  <Num_RotatableBonds> (494)
3

>  <Name> (494)
Phenacetin.cdx

$$$$
Esomeprazole sodium.cdx
csChFnd80/08181710252D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.7595    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
 19 25  1  0  0  0  0
M  END
>  <Mol_ID> (495)
495

>  <Formula> (495)
C17H18N3NaO3S

>  <MolWeight> (495)
367.39789

>  <Item Name> (495)
Esomeprazole Sodium

>  <Catalog Number> (495)
S2233

>  <Synonyms> (495)
N/A

>  <Target> (495)
ATPase

>  <Form> (495)
Sodium salt

>  <URL> (495)
http://www.selleckchem.com/products/Esomeprazole-sodium-Nexium-I.V..html

>  <CAS Number> (495)
161796-78-7

>  <ALogP> (495)
3.008

>  <HBA_Count> (495)
5

>  <HBD_Count> (495)
0

>  <Num_RotatableBonds> (495)
5

>  <Name> (495)
Esomeprazole sodium.cdx

$$$$
Tolfenamic acid.cdx
csChFnd80/08181710252D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2704    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (496)
496

>  <Formula> (496)
C14H12ClNO2

>  <MolWeight> (496)
261.70358

>  <Item Name> (496)
Tolfenamic acid

>  <Catalog Number> (496)
S1959

>  <Synonyms> (496)
N/A

>  <Target> (496)
COX

>  <Form> (496)
Free Base

>  <URL> (496)
http://www.selleckchem.com/products/tolfenamic-acid.html

>  <CAS Number> (496)
13710-19-5

>  <ALogP> (496)
4.16

>  <HBA_Count> (496)
1

>  <HBD_Count> (496)
1

>  <Num_RotatableBonds> (496)
3

>  <Name> (496)
Tolfenamic acid.cdx

$$$$
Zidovudine.cdx
csChFnd80/08181710252D

 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
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 10  3  1  1  0  0  0
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M  END
>  <Mol_ID> (497)
497

>  <Formula> (497)
C10H13N5O4

>  <MolWeight> (497)
267.24132

>  <Item Name> (497)
Zidovudine (Retrovir)

>  <Catalog Number> (497)
S2579

>  <Synonyms> (497)
azidothymidine

>  <Target> (497)
Reverse Transcriptase

>  <Form> (497)
Free Base

>  <URL> (497)
http://www.selleckchem.com/products/zidovudine-retrovir.html

>  <CAS Number> (497)
30516-87-1

>  <ALogP> (497)
0.064

>  <HBA_Count> (497)
4

>  <HBD_Count> (497)
2

>  <Num_RotatableBonds> (497)
3

>  <Name> (497)
Zidovudine.cdx

$$$$
Gliclazide.cdx
csChFnd80/08181710252D

 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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    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9532    2.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8900    3.2685    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (498)
498

>  <Formula> (498)
C15H21N3O3S

>  <MolWeight> (498)
323.41054

>  <Item Name> (498)
Gliclazide (Diamicron)

>  <Catalog Number> (498)
S2601

>  <Synonyms> (498)
N/A

>  <Target> (498)
Potassium Channel

>  <Form> (498)
Free Base

>  <URL> (498)
http://www.selleckchem.com/products/gliclazide-diamicron.html

>  <CAS Number> (498)
21187-98-4

>  <ALogP> (498)
1.905

>  <HBA_Count> (498)
3

>  <HBD_Count> (498)
2

>  <Num_RotatableBonds> (498)
3

>  <Name> (498)
Gliclazide.cdx

$$$$
Quinapril hydrochloride.cdx
csChFnd80/08181710252D

 33 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (499)
499

>  <Formula> (499)
C25H31ClN2O5

>  <MolWeight> (499)
474.97704

>  <Item Name> (499)
Quinapril hydrochloride (Accupril)

>  <Catalog Number> (499)
S2581

>  <Synonyms> (499)
N/A

>  <Target> (499)
RAAS

>  <Form> (499)
Hydrochloride

>  <URL> (499)
http://www.selleckchem.com/products/quinapril-hydrochloride-accupril.html

>  <CAS Number> (499)
82586-55-8

>  <ALogP> (499)
1.038

>  <HBA_Count> (499)
4

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1

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10

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Quinapril hydrochloride.cdx

$$$$
Scopine.cdx
csChFnd80/08181710252D

 15 17  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (500)
500

>  <Formula> (500)
C8H13NO2

>  <MolWeight> (500)
155.19432

>  <Item Name> (500)
Scopine

>  <Catalog Number> (500)
S2545

>  <Synonyms> (500)
N/A

>  <Target> (500)
Adrenergic Receptor

>  <Form> (500)
Free Base

>  <URL> (500)
http://www.selleckchem.com/products/scopine.html

>  <CAS Number> (500)
498-45-3

>  <ALogP> (500)
-0.627

>  <HBA_Count> (500)
1

>  <HBD_Count> (500)
1

>  <Num_RotatableBonds> (500)
0

>  <Name> (500)
Scopine.cdx

$$$$
Captopril.cdx
csChFnd80/08181710252D

 14 14  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (501)
501

>  <Formula> (501)
C9H15NO3S

>  <MolWeight> (501)
217.2853

>  <Item Name> (501)
Captopril (Capoten)

>  <Catalog Number> (501)
S2051

>  <Synonyms> (501)
N/A

>  <Target> (501)
RAAS

>  <Form> (501)
Free Base

>  <URL> (501)
http://www.selleckchem.com/products/captopril-capoten.html

>  <CAS Number> (501)
62571-86-2

>  <ALogP> (501)
0.667

>  <HBA_Count> (501)
2

>  <HBD_Count> (501)
0

>  <Num_RotatableBonds> (501)
3

>  <Name> (501)
Captopril.cdx

$$$$
Gimeracil.cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (502)
502

>  <Formula> (502)
C5H4ClNO2

>  <MolWeight> (502)
145.54376

>  <Item Name> (502)
Gimeracil

>  <Catalog Number> (502)
S2055

>  <Synonyms> (502)
N/A

>  <Target> (502)
Dehydrogenase

>  <Form> (502)
Free Base

>  <URL> (502)
http://www.selleckchem.com/products/gimeracil.html

>  <CAS Number> (502)
103766-25-2

>  <ALogP> (502)
-0.493

>  <HBA_Count> (502)
1

>  <HBD_Count> (502)
2

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0

>  <Name> (502)
Gimeracil.cdx

$$$$
Lornoxicam.cdx
csChFnd80/08181710252D

 23 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (503)
503

>  <Formula> (503)
C13H10ClN3O4S2

>  <MolWeight> (503)
371.8192

>  <Item Name> (503)
Lornoxicam (Xefo)

>  <Catalog Number> (503)
S2047

>  <Synonyms> (503)
N/A

>  <Target> (503)
COX

>  <Form> (503)
Free Base

>  <URL> (503)
http://www.selleckchem.com/products/lornoxicam-xefo.html

>  <CAS Number> (503)
70374-39-9

>  <ALogP> (503)
0.913

>  <HBA_Count> (503)
4

>  <HBD_Count> (503)
2

>  <Num_RotatableBonds> (503)
2

>  <Name> (503)
Lornoxicam.cdx

$$$$
Memantine HCl.cdx
csChFnd80/08181710252D

 14 15  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (504)
504

>  <Formula> (504)
C12H22ClN

>  <MolWeight> (504)
215.76278

>  <Item Name> (504)
Memantine hydrochloride (Namenda)

>  <Catalog Number> (504)
S2043

>  <Synonyms> (504)
N/A

>  <Target> (504)
AMPA Receptor-kainate Receptor-NMDA Receptor

>  <Form> (504)
Hydrochloride

>  <URL> (504)
http://www.selleckchem.com/products/memantine-hydrochloride-namenda.html

>  <CAS Number> (504)
41100-52-1

>  <ALogP> (504)
2.289

>  <HBA_Count> (504)
0

>  <HBD_Count> (504)
1

>  <Num_RotatableBonds> (504)
0

>  <Name> (504)
Memantine HCl.cdx

$$$$
Metoprolol tartrate.cdx
csChFnd80/08181710252D

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 15 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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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 23 29  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 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 30  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
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 38 39  1  0  0  0  0
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 40 41  1  0  0  0  0
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 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 42 48  1  0  0  0  0
M  END
>  <Mol_ID> (505)
505

>  <Formula> (505)
C34H56N2O12

>  <MolWeight> (505)
684.81464

>  <Item Name> (505)
Metoprolol tartrate

>  <Catalog Number> (505)
S1856

>  <Synonyms> (505)
N/A

>  <Target> (505)
Adrenergic Receptor

>  <Form> (505)
Tartrate

>  <URL> (505)
http://www.selleckchem.com/products/metoprolol-tartrate.html

>  <CAS Number> (505)
392-17-7

>  <ALogP> (505)
-3.559

>  <HBA_Count> (505)
6

>  <HBD_Count> (505)
6

>  <Num_RotatableBonds> (505)
21

>  <Name> (505)
Metoprolol tartrate.cdx

$$$$
Nimesulide.cdx
csChFnd80/08181710252D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9879    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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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
  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
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 10 11  2  0  0  0  0
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 10 13  1  0  0  0  0
  3 14  1  0  0  0  0
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 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21  9  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (506)
506

>  <Formula> (506)
C13H12N2O5S

>  <MolWeight> (506)
308.30978

>  <Item Name> (506)
Nimesulide

>  <Catalog Number> (506)
S2040

>  <Synonyms> (506)
N/A

>  <Target> (506)
COX

>  <Form> (506)
Free Base

>  <URL> (506)
http://www.selleckchem.com/products/nimesulide.html

>  <CAS Number> (506)
51803-78-2

>  <ALogP> (506)
2.195

>  <HBA_Count> (506)
3

>  <HBD_Count> (506)
1

>  <Num_RotatableBonds> (506)
5

>  <Name> (506)
Nimesulide.cdx

$$$$
Orphenadrine citrate.cdx
csChFnd80/08181710252D

 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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    4.8624    6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0748    8.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.6217    3.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8341    2.3293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6217    4.4293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7719    4.4293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1968    4.4293    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
  2  4  1  0  0  0  0
  3  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
  7  9  1  0  0  0  0
  1 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 13 14  2  0  0  0  0
 14  1  1  0  0  0  0
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 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  4  1  0  0  0  0
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 21 22  1  0  0  0  0
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 25 26  1  0  0  0  0
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 26 28  2  0  0  0  0
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 24 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 24 33  1  0  0  0  0
M  END
>  <Mol_ID> (507)
507

>  <Formula> (507)
C24H31NO8

>  <MolWeight> (507)
461.50484

>  <Item Name> (507)
Orphenadrine citrate (Norflex)

>  <Catalog Number> (507)
S2054

>  <Synonyms> (507)
N/A

>  <Target> (507)
AChR

>  <Form> (507)
Citrate

>  <URL> (507)
http://www.selleckchem.com/products/orphenadrine-citrate-norflex.html

>  <CAS Number> (507)
4682-36-4

>  <ALogP> (507)
-0.483

>  <HBA_Count> (507)
4

>  <HBD_Count> (507)
0

>  <Num_RotatableBonds> (507)
11

>  <Name> (507)
Orphenadrine citrate.cdx

$$$$
Pioglitazone hydrochloride.cdx
csChFnd80/08181710252D

 26 27  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2578    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.4524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  7  1  0  0  0  0
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  4  9  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 22 24  2  0  0  0  0
 20 25  2  0  0  0  0
M  END
>  <Mol_ID> (508)
508

>  <Formula> (508)
C19H21ClN2O3S

>  <MolWeight> (508)
392.89964

>  <Item Name> (508)
Pioglitazone hydrochloride (Actos)

>  <Catalog Number> (508)
S2046

>  <Synonyms> (508)
N/A

>  <Target> (508)
P450 (e.g. CYP17)

>  <Form> (508)
Hydrochloride

>  <URL> (508)
http://www.selleckchem.com/products/pioglitazone-hydrochloride-actos.html

>  <CAS Number> (508)
112529-15-4

>  <ALogP> (508)
4.289

>  <HBA_Count> (508)
4

>  <HBD_Count> (508)
1

>  <Num_RotatableBonds> (508)
7

>  <Name> (508)
Pioglitazone hydrochloride.cdx

$$$$

csChFnd80/08181710252D

 75 80  0  0  0  0  0  0  0  0999 V2000
   13.7118   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1366   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.5614   -4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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GPR

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c-Met

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913376-83-7

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AMG 458.cdx

$$$$
PHA-848125.cdx
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CDK

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PHA-848125.cdx

$$$$
Acetylcholine chloride.cdx
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>  <Formula> (512)
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Acetylcholine chloride

>  <Catalog Number> (512)
S1805

>  <Synonyms> (512)
N/A

>  <Form> (512)
Chloride

>  <URL> (512)
http://www.selleckchem.com/products/Acetylcholine-chloride.html

>  <CAS Number> (512)
60-31-1

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-3.869

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Acetylcholine chloride.cdx

$$$$
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>  <Formula> (513)
C24H31N3O3

>  <MolWeight> (513)
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Onalespib (AT13387)

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S1163

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N/A

>  <Target> (513)
HSP

>  <Form> (513)
Free Base

>  <URL> (513)
http://www.selleckchem.com/products/at13387.html

>  <CAS Number> (513)
912999-49-6

>  <ALogP> (513)
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>  <Name> (513)
AT13387.cdx

$$$$
AZ628.cdx
csChFnd80/08181710252D

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S2746

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N/A

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Raf

>  <Form> (514)
Free Base

>  <URL> (514)
http://www.selleckchem.com/products/az628.html

>  <CAS Number> (514)
878739-06-1

>  <ALogP> (514)
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AZ628.cdx

$$$$
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GSK-3

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252935-94-7

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CHIR-98014.cdx

$$$$
Ganetespib(STA-9090).cdx
csChFnd80/08181710252D

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IGF-1R

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Free Base

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65678-07-1

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AG1024.cdx

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Amiodarone hydrochloride.cdx
csChFnd80/08181710252D

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Amiodarone HCl

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S1979

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N/A

>  <Target> (521)
Potassium Channel

>  <Form> (521)
Hydrochloride

>  <URL> (521)
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>  <CAS Number> (521)
19774-82-4

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Amiodarone hydrochloride.cdx

$$$$
KW-2478.cdx
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KW-2478.cdx

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PI3K

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3-Methyladenine.cdx

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c-Met

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702675-74-9

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BX-795.cdx

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BX-912.cdx
csChFnd80/08181710252D

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Proteasome

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M  END
>  <Mol_ID> (532)
532

>  <Formula> (532)
C24H25FO5S

>  <MolWeight> (532)
444.5157032

>  <Item Name> (532)
Canagliflozin

>  <Catalog Number> (532)
S2760

>  <Synonyms> (532)
N/A

>  <Target> (532)
SGLT

>  <Form> (532)
Free Base

>  <URL> (532)
http://www.selleckchem.com/products/canagliflozin.html

>  <CAS Number> (532)
842133-18-0

>  <ALogP> (532)
3.446

>  <HBA_Count> (532)
1

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4

>  <Num_RotatableBonds> (532)
5

>  <Name> (532)
Canagliflozin.cdx

$$$$
CUDC-907.cdx
csChFnd80/08181710252D

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>  <Mol_ID> (533)
533

>  <Formula> (533)
C23H24N8O4S

>  <MolWeight> (533)
508.55286

>  <Item Name> (533)
CUDC-907

>  <Catalog Number> (533)
S2759

>  <Synonyms> (533)
N/A

>  <Target> (533)
HDAC, PI3K

>  <Form> (533)
Free Base

>  <URL> (533)
http://www.selleckchem.com/products/cudc-907.html

>  <CAS Number> (533)
1339928-25-4

>  <ALogP> (533)
2.303

>  <HBA_Count> (533)
8

>  <HBD_Count> (533)
1

>  <Num_RotatableBonds> (533)
7

>  <Name> (533)
CUDC-907.cdx

$$$$

csChFnd80/08181710252D

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>  <Mol_ID> (534)
534

>  <Formula> (534)
C27H33FN6O7

>  <MolWeight> (534)
572.5853232

>  <Item Name> (534)
Dovitinib Dilactic acid (TKI258 Dilactic aci

>  <Catalog Number> (534)
S2769

>  <Synonyms> (534)
CHIR-258 Dilactic acid

>  <Target> (534)
Flt, FGFR, PDGFR, VEGFR, c-Kit

>  <Form> (534)
Dilactic Acid

>  <URL> (534)
http://www.selleckchem.com/products/dovitinib.html

>  <CAS Number> (534)
852433-84-2

>  <ALogP> (534)
-2.038

>  <HBA_Count> (534)
4

>  <HBD_Count> (534)
5

>  <Num_RotatableBonds> (534)
4

$$$$
AST-1306.cdx
csChFnd80/08181710252D

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>  <Mol_ID> (535)
535

>  <Formula> (535)
C31H26ClFN4O5S

>  <MolWeight> (535)
621.0783432

>  <Item Name> (535)
AST-1306

>  <Catalog Number> (535)
S2185

>  <Synonyms> (535)
N/A

>  <Target> (535)
EGFR

>  <Form> (535)
Mesylate

>  <URL> (535)
http://www.selleckchem.com/products/ast-1306.html

>  <CAS Number> (535)
1050500-29-2

>  <ALogP> (535)
7.381

>  <HBA_Count> (535)
4

>  <HBD_Count> (535)
2

>  <Num_RotatableBonds> (535)
8

>  <Name> (535)
AST-1306.cdx

$$$$
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540

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Nocodazole

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S2775

>  <Synonyms> (540)
N/A

>  <Target> (540)
Microtubule Associated

>  <Form> (540)
Free Base

>  <URL> (540)
http://www.selleckchem.com/products/nocodazole.html

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31430-18-9

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CPI-613.cdx
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>  <Mol_ID> (541)
541

>  <Formula> (541)
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N/A

>  <Target> (541)
Dehydrogenase

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http://www.selleckchem.com/products/cpi-613.html

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95809-78-2

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CPI-613.cdx

$$$$
GW842166x.cdx
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Cannabinoid Receptor

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666260-75-9

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HDAC

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>  <HBD_Count> (548)
1

>  <Num_RotatableBonds> (548)
3

>  <Name> (548)
Laquinimod(ABR-215062).cdx

$$$$
CP-690550.cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (549)
549

>  <Formula> (549)
C16H20N6O

>  <MolWeight> (549)
312.3696

>  <Item Name> (549)
Tofacitinib (CP-690550, Tasocitinib)

>  <Catalog Number> (549)
S2789

>  <Synonyms> (549)
Tasocitinib

>  <Target> (549)
JAK

>  <Form> (549)
Free Base

>  <URL> (549)
http://www.selleckchem.com/products/tofacitinib-cp-690550.html

>  <CAS Number> (549)
477600-75-2

>  <ALogP> (549)
1.512

>  <HBA_Count> (549)
3

>  <HBD_Count> (549)
1

>  <Num_RotatableBonds> (549)
3

>  <Name> (549)
CP-690550.cdx

$$$$
Torcetrapib.cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (550)
550

>  <Formula> (550)
C26H25F9N2O4

>  <MolWeight> (550)
600.4733288

>  <Item Name> (550)
Torcetrapib (CP-529414)

>  <Catalog Number> (550)
S2792

>  <Synonyms> (550)
N/A

>  <Target> (550)
CETP

>  <Form> (550)
Free Base

>  <URL> (550)
http://www.selleckchem.com/products/torcetrapib-cp-529414.html

>  <CAS Number> (550)
262352-17-0

>  <ALogP> (550)
7.345

>  <HBA_Count> (550)
4

>  <HBD_Count> (550)
0

>  <Num_RotatableBonds> (550)
10

>  <Name> (550)
Torcetrapib.cdx

$$$$
WP1066.cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (551)
551

>  <Formula> (551)
C17H14BrN3O

>  <MolWeight> (551)
356.21656

>  <Item Name> (551)
WP1066

>  <Catalog Number> (551)
S2796

>  <Synonyms> (551)
N/A

>  <Target> (551)
JAK

>  <Form> (551)
Free Base

>  <URL> (551)
http://www.selleckchem.com/products/wp1066.html

>  <CAS Number> (551)
857064-38-1

>  <ALogP> (551)
3.566

>  <HBA_Count> (551)
2

>  <HBD_Count> (551)
1

>  <Num_RotatableBonds> (551)
4

>  <Name> (551)
WP1066.cdx

$$$$
Ciclopirox ethanolamine.cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (552)
552

>  <Formula> (552)
C14H24N2O3

>  <MolWeight> (552)
268.35196

>  <Item Name> (552)
Ciclopirox ethanolamine

>  <Catalog Number> (552)
S3019

>  <Synonyms> (552)
N/A

>  <Target> (552)
ATPase

>  <Form> (552)
Ethanolamine

>  <URL> (552)
http://www.selleckchem.com/products/ciclopirox-ethanolamine.html

>  <CAS Number> (552)
41621-49-2

>  <ALogP> (552)
1.302

>  <HBA_Count> (552)
1

>  <HBD_Count> (552)
2

>  <Num_RotatableBonds> (552)
2

>  <Name> (552)
Ciclopirox ethanolamine.cdx

$$$$
Bufexamac.cdx
csChFnd80/08181710252D

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HDAC

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>  <Mol_ID> (554)
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C9H7Cl2N5

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>  <Target> (554)
Sodium Channel

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Piceatannol.cdx
csChFnd80/08181710252D

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Others

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csChFnd80/08181710252D

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PKC

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Sotrastaurin£¨AEB071£©.cdx

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GluR

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VU 0357121.cdx

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M  END
>  <Mol_ID> (558)
558

>  <Formula> (558)
C27H31Br2ClN4O2

>  <MolWeight> (558)
638.82164

>  <Item Name> (558)
Lonafarnib (SCH66336)

>  <Catalog Number> (558)
S2797

>  <Synonyms> (558)
N/A

>  <Target> (558)
Transferase

>  <Form> (558)
Free Base

>  <URL> (558)
http://www.selleckchem.com/products/lonafarnib-sch66336.html

>  <CAS Number> (558)
193275-84-2

>  <ALogP> (558)
5.271

>  <HBA_Count> (558)
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1

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>  <Name> (558)
Lonafarnib.cdx

$$$$
Synephrine hydrochloride.cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (559)
559

>  <Formula> (559)
C9H14ClNO2

>  <MolWeight> (559)
203.66596

>  <Item Name> (559)
Synephrine HCl

>  <Catalog Number> (559)
S2438

>  <Synonyms> (559)
N/A

>  <Target> (559)
Adrenergic Receptor

>  <Form> (559)
Hydrochloride

>  <URL> (559)
http://www.selleckchem.com/products/synephrine-hcl.html

>  <CAS Number> (559)
5985-28-4

>  <ALogP> (559)
0.997

>  <HBA_Count> (559)
0

>  <HBD_Count> (559)
3

>  <Num_RotatableBonds> (559)
3

>  <Name> (559)
Synephrine hydrochloride.cdx

$$$$
Sirtinol.cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (560)
560

>  <Formula> (560)
C26H22N2O2

>  <MolWeight> (560)
394.46508

>  <Item Name> (560)
Sirtinol

>  <Catalog Number> (560)
S2804

>  <Synonyms> (560)
N/A

>  <Target> (560)
Sirtuin

>  <Form> (560)
Free Base

>  <URL> (560)
http://www.selleckchem.com/products/sirtinol.html

>  <CAS Number> (560)
410536-97-9

>  <ALogP> (560)
5.262

>  <HBA_Count> (560)
2

>  <HBD_Count> (560)
2

>  <Num_RotatableBonds> (560)
5

>  <Name> (560)
Sirtinol.cdx

$$$$
NVP-AEW541.cdx
csChFnd80/08181710252D

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>  <Mol_ID> (561)
561

>  <Formula> (561)
C27H29N5O

>  <MolWeight> (561)
439.55206

>  <Item Name> (561)
NVP-AEW541

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S1034

>  <Synonyms> (561)
AEW541

>  <Target> (561)
IGF-1R

>  <Form> (561)
Free Base

>  <URL> (561)
http://www.selleckchem.com/products/NVP-AEW541.html

>  <CAS Number> (561)
475489-16-8

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NVP-AEW541.cdx

$$$$
Aminoglutethimide .cdx
csChFnd80/08181710252D

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>  <Mol_ID> (562)
562

>  <Formula> (562)
C13H16N2O2

>  <MolWeight> (562)
232.27834

>  <Item Name> (562)
Aminoglutethimide (Cytadren)

>  <Catalog Number> (562)
S1672

>  <Synonyms> (562)
N/A

>  <Target> (562)
Aromatase

>  <Form> (562)
Free Base

>  <URL> (562)
http://www.selleckchem.com/products/Aminoglutethimide(Cytadren).html

>  <CAS Number> (562)
125-84-8

>  <ALogP> (562)
1.285

>  <HBA_Count> (562)
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Aminoglutethimide .cdx

$$$$
Atazanavir Sulfate.cdx
csChFnd80/08181710252D

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Atazanavir sulfate

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S1457

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BMS-232632-05, Reyataz

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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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Atazanavir Sulfate.cdx

$$$$
AZD4547.cdx
csChFnd80/08181710252D

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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> (564)
AZD4547.cdx

$$$$
GDC-0068.cdx
csChFnd80/08181710252D

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Ipatasertib (GDC-0068)

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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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GDC-0068.cdx

$$$$
GSK2118436.cdx
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C17H25N3O2

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Vildagliptin (LAF-237)

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S3033

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Galvus

>  <Target> (570)
DPP-4

>  <Form> (570)
Free Base

>  <URL> (570)
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274901-16-5

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vildagliptin.cdx

$$$$
CEP33779.cdx
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>  <Mol_ID> (571)
571

>  <Formula> (571)
C24H26N6O2S

>  <MolWeight> (571)
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>  <Item Name> (571)
CEP33779

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S2806

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N/A

>  <Target> (571)
JAK

>  <Form> (571)
Free Base

>  <URL> (571)
http://www.selleckchem.com/products/cep33779.html

>  <CAS Number> (571)
1257704-57-6

>  <ALogP> (571)
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CEP33779.cdx

$$$$
CI994.cdx
csChFnd80/08181710252D

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>  <Mol_ID> (572)
572

>  <Formula> (572)
C15H15N3O2

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269.2985

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CI994 (Tacedinaline)

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S2818

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PD-123654

>  <Target> (572)
HDAC

>  <Form> (572)
Free Base

>  <URL> (572)
http://www.selleckchem.com/products/ci994-tacedinaline.html

>  <CAS Number> (572)
112522-64-2

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>  <Name> (572)
CI994.cdx

$$$$
Pravastatin sodium.cdx
csChFnd80/08181710252D

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>  <Mol_ID> (573)
573

>  <Formula> (573)
C23H35NaO7

>  <MolWeight> (573)
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Pravastatin sodium

>  <Catalog Number> (573)
S3036

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Selektine

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HMG-CoA Reductase

>  <Form> (573)
Free Base

>  <URL> (573)
http://www.selleckchem.com/products/pravastatin-pravachol.html

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81131-70-6

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>  <Name> (573)
Pravastatin sodium.cdx

$$$$
Daunomycin HCL.cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (574)
574

>  <Formula> (574)
C27H30ClNO10

>  <MolWeight> (574)
563.9808

>  <Item Name> (574)
Daunorubicin HCl (Daunomycin HCl)

>  <Catalog Number> (574)
S3035

>  <Synonyms> (574)
N/A

>  <Target> (574)
Telomerase

>  <Form> (574)
Hydrochloride

>  <URL> (574)
http://www.selleckchem.com/products/daunorubicin-hcl-daunomycin-hcl.html

>  <CAS Number> (574)
23541-50-6

>  <ALogP> (574)
1.01

>  <HBA_Count> (574)
6

>  <HBD_Count> (574)
4

>  <Num_RotatableBonds> (574)
4

>  <Name> (574)
Daunomycin HCL.cdx

$$$$
NVP-TAE226.cdx
csChFnd80/08181710252D

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    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 33 28  1  0  0  0  0
M  END
>  <Mol_ID> (575)
575

>  <Formula> (575)
C23H25ClN6O3

>  <MolWeight> (575)
468.936

>  <Item Name> (575)
NVP-TAE226

>  <Catalog Number> (575)
S2820

>  <Synonyms> (575)
N/A

>  <Target> (575)
FAK

>  <Form> (575)
Free Base

>  <URL> (575)
http://www.selleckchem.com/products/nvp-tae226.html

>  <CAS Number> (575)
761437-28-9

>  <ALogP> (575)
3.917

>  <HBA_Count> (575)
5

>  <HBD_Count> (575)
3

>  <Num_RotatableBonds> (575)
7

>  <Name> (575)
NVP-TAE226.cdx

$$$$
JNJ1661010.cdx
csChFnd80/08181710252D

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    7.1484    3.7592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  4  7  1  0  0  0  0
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M  END
>  <Mol_ID> (576)
576

>  <Formula> (576)
C19H19N5OS

>  <MolWeight> (576)
365.45206

>  <Item Name> (576)
JNJ 1661010

>  <Catalog Number> (576)
S2828

>  <Synonyms> (576)
N/A

>  <Target> (576)
FAAH

>  <Form> (576)
Free Base

>  <URL> (576)
http://www.selleckchem.com/products/jnj-1661010.html

>  <CAS Number> (576)
681136-29-8

>  <ALogP> (576)
3.271

>  <HBA_Count> (576)
3

>  <HBD_Count> (576)
1

>  <Num_RotatableBonds> (576)
3

>  <Name> (576)
JNJ1661010.cdx

$$$$
ML133 HCL.cdx
csChFnd80/08181710252D

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  4  1  0  0  0  0
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M  END
>  <Mol_ID> (577)
577

>  <Formula> (577)
C19H20ClNO

>  <MolWeight> (577)
313.8212

>  <Item Name> (577)
ML133 HCL

>  <Catalog Number> (577)
S2825

>  <Synonyms> (577)
N/A

>  <Target> (577)
Potassium Channel

>  <Form> (577)
Hydrochloride

>  <URL> (577)
http://www.selleckchem.com/products/Ml-133-hcl.html

>  <CAS Number> (577)
1222781-70-5

>  <ALogP> (577)
4.225

>  <HBA_Count> (577)
1

>  <HBD_Count> (577)
1

>  <Num_RotatableBonds> (577)
5

>  <Name> (577)
ML133 HCL.cdx

$$$$
CP 673451.cdx
csChFnd80/08181710252D

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578

>  <Formula> (578)
C24H27N5O2

>  <MolWeight> (578)
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CP 673451

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S1536

>  <Synonyms> (578)
CP673451

>  <Target> (578)
Others

>  <Form> (578)
Free Base

>  <URL> (578)
http://www.selleckchem.com/products/CP-673451.html

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343787-29-1

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CP 673451.cdx

$$$$
LY2811376.cdx
csChFnd80/08181710252D

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579

>  <Formula> (579)
C15H14F2N4S

>  <MolWeight> (579)
320.3602664

>  <Item Name> (579)
LY2811376

>  <Catalog Number> (579)
S1528

>  <Synonyms> (579)
LY 2811376

>  <Target> (579)
5-alpha Reductase

>  <Form> (579)
Free Base

>  <URL> (579)
http://www.selleckchem.com/products/LY2811376.html

>  <CAS Number> (579)
1194044-20-6

>  <ALogP> (579)
2.478

>  <HBA_Count> (579)
3

>  <HBD_Count> (579)
1

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2

>  <Name> (579)
LY2811376.cdx

$$$$
Sodium valproate.cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (580)
580

>  <Formula> (580)
C8H15NaO2

>  <MolWeight> (580)
166.19327

>  <Item Name> (580)
Valproic acid sodium salt (Sodium valproate)

>  <Catalog Number> (580)
S1168

>  <Synonyms> (580)
N/A

>  <Target> (580)
GABA Receptor, HDAC

>  <Form> (580)
Sodium salt 

>  <URL> (580)
http://www.selleckchem.com/products/Sodium-valproate.html

>  <CAS Number> (580)
1069-66-5

>  <ALogP> (580)
1.275

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0

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0

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Sodium valproate.cdx

$$$$
Thalidomide.cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (581)
581

>  <Formula> (581)
C13H10N2O4

>  <MolWeight> (581)
258.2295

>  <Item Name> (581)
Thalidomide

>  <Catalog Number> (581)
S1193

>  <Synonyms> (581)
Thalomid

>  <Target> (581)
E3 Ligase ,TNF-alpha

>  <Form> (581)
Free Base

>  <URL> (581)
http://www.selleckchem.com/products/Thalidomide.html

>  <CAS Number> (581)
50-35-1

>  <ALogP> (581)
0.097

>  <HBA_Count> (581)
4

>  <HBD_Count> (581)
1

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1

>  <Name> (581)
Thalidomide.cdx

$$$$
Finasteride.cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (582)
582

>  <Formula> (582)
C23H36N2O2

>  <MolWeight> (582)
372.54414

>  <Item Name> (582)
Finasteride

>  <Catalog Number> (582)
S1197

>  <Synonyms> (582)
N/A

>  <Target> (582)
5-alpha Reductase

>  <Form> (582)
Free Base

>  <URL> (582)
http://www.selleckchem.com/products/Finasteride.html

>  <CAS Number> (582)
98319-26-7

>  <ALogP> (582)
3.174

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2

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2

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2

>  <Name> (582)
Finasteride.cdx

$$$$
Rufinamide.cdx
csChFnd80/08181710252D

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>  <Formula> (583)
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>  <Item Name> (583)
Rufinamide (Banzel)

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S1256

>  <Synonyms> (583)
Banzel

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Sodium Channel

>  <Form> (583)
Free Base

>  <URL> (583)
http://www.selleckchem.com/products/Rufinamide.html

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106308-44-5

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1.437

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Rufinamide.cdx

$$$$
ALPHACAINE (lidocaine).cdx
csChFnd80/08181710252D

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Alphacaine, Xylocaine, lignocaine

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Histamine Receptor

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Free Base

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137-58-6

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ALPHACAINE (lidocaine).cdx

$$$$
Tioxolone.cdx
csChFnd80/08181710252D

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585

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Tioxolone

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N/A

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Carbonic Anhydrase

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Free Base

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4991-65-5

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Tioxolone.cdx

$$$$
ADX47273.cdx
csChFnd80/08181710252D

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586

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C20H17F2N3O2

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ADX-47273

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S2690

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N/A

>  <Target> (586)
GluR

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Free Base

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http://www.selleckchem.com/products/adx-47273.html

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851881-60-2

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ADX47273.cdx

$$$$
TPCA-1.cdx
csChFnd80/08181710252D

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N/A

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IKK

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Free Base

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http://www.selleckchem.com/products/tpca-1.html

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507475-17-4

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TPCA-1.cdx

$$$$
Entacapone.cdx
csChFnd80/08181710252D

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588

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C14H15N3O5

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Entacapone

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S3147

>  <Synonyms> (588)
N/A

>  <Target> (588)
Histone Methyltransferase

>  <Form> (588)
Free Base

>  <URL> (588)
http://www.selleckchem.com/products/entacapone.html

>  <CAS Number> (588)
130929-57-6

>  <ALogP> (588)
1.658

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>  <Name> (588)
Entacapone.cdx

$$$$
Estradiol Valerate.cdx
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   14.6430    6.7302    0.0000 C   0  0  0  0  0  0  0  0  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
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 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  0  0  0  0
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 12 20  1  1  0  0  0
 17 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 10 28  1  6  0  0  0
 11 29  1  6  0  0  0
M  END
>  <Mol_ID> (589)
589

>  <Formula> (589)
C23H32O3

>  <MolWeight> (589)
356.49838

>  <Item Name> (589)
Estradiol valerate

>  <Catalog Number> (589)
S3149

>  <Synonyms> (589)
N/A

>  <Target> (589)
Estrogen/progestogen Receptor

>  <Form> (589)
Free Base

>  <URL> (589)
http://www.selleckchem.com/products/estradiol-valerate.html

>  <CAS Number> (589)
979-32-8

>  <ALogP> (589)
5.796

>  <HBA_Count> (589)
2

>  <HBD_Count> (589)
1

>  <Num_RotatableBonds> (589)
5

>  <Name> (589)
Estradiol Valerate.cdx

$$$$
Benztropine mesylate.cdx
csChFnd80/08181710252D

 28 30  0  0  0  0  0  0  0  0999 V2000
    1.1714    5.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1714    4.5573    0.0000 C   0  0  0  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
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   10.5262    6.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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> (590)
590

>  <Formula> (590)
C22H29NO4S

>  <MolWeight> (590)
403.53496

>  <Item Name> (590)
Benztropine mesylate

>  <Catalog Number> (590)
S3163

>  <Synonyms> (590)
N/A

>  <Target> (590)
Histamine Receptor

>  <Form> (590)
Mesylate

>  <URL> (590)
http://www.selleckchem.com/products/benztropine-mesylate.html

>  <CAS Number> (590)
132-17-2

>  <ALogP> (590)
3.461

>  <HBA_Count> (590)
1

>  <HBD_Count> (590)
0

>  <Num_RotatableBonds> (590)
4

>  <Name> (590)
Benztropine mesylate.cdx

$$$$
Brinzolamide.cdx
csChFnd80/08181710252D

 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
    0.5124    8.8406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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> (591)
591

>  <Formula> (591)
C12H21N3O5S3

>  <MolWeight> (591)
383.50724

>  <Item Name> (591)
Brinzolamide

>  <Catalog Number> (591)
S3178

>  <Synonyms> (591)
Azopt

>  <Target> (591)
Carbonic Anhydrase

>  <Form> (591)
Free Base

>  <URL> (591)
http://www.selleckchem.com/products/brinzolamide.html

>  <CAS Number> (591)
138890-62-7

>  <ALogP> (591)
-0.772

>  <HBA_Count> (591)
5

>  <HBD_Count> (591)
2

>  <Num_RotatableBonds> (591)
7

>  <Name> (591)
Brinzolamide.cdx

$$$$
Eletriptan hydrobromide.cdx
csChFnd80/08181710252D

 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
   12.6610    5.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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> (592)
592

>  <Formula> (592)
C22H27BrN2O2S

>  <MolWeight> (592)
463.43098

>  <Item Name> (592)
Eletriptan HBr

>  <Catalog Number> (592)
S3180

>  <Synonyms> (592)
N/A

>  <Target> (592)
5-HT Receptor

>  <Form> (592)
HBr

>  <URL> (592)
http://www.selleckchem.com/products/eletriptan-hydrobromide.html

>  <CAS Number> (592)
177834-92-3

>  <ALogP> (592)
4.929

>  <HBA_Count> (592)
2

>  <HBD_Count> (592)
1

>  <Num_RotatableBonds> (592)
6

>  <Name> (592)
Eletriptan hydrobromide.cdx

$$$$
Flumequine.cdx
csChFnd80/08181710252D

 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
    6.0614    0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    0.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    6.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487    7.0017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    7.0017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0611    4.9017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2735    0.0015    0.0000 F   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  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
  9 13  1  0  0  0  0
  1 11  2  0  0  0  0
 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> (593)
593

>  <Formula> (593)
C14H12FNO3

>  <MolWeight> (593)
261.2483832

>  <Item Name> (593)
Flumequine

>  <Catalog Number> (593)
S3181

>  <Synonyms> (593)
N/A

>  <Target> (593)
Topoisomerase

>  <Form> (593)
Free Base

>  <URL> (593)
http://www.selleckchem.com/products/flumequine.html

>  <CAS Number> (593)
42835-25-6

>  <ALogP> (593)
2.27

>  <HBA_Count> (593)
2

>  <HBD_Count> (593)
0

>  <Num_RotatableBonds> (593)
1

>  <Name> (593)
Flumequine.cdx

$$$$
Trifluoperazine dihydrochloride.cdx
csChFnd80/08181710252D

 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
   14.2629    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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Trifluoperazine 2HCl

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S3201

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N/A

>  <Target> (594)
Dopamine Receptor

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2HCl

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http://www.selleckchem.com/products/trifluoperazine-dihydrochloride.html

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440-17-5

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Trifluoperazine dihydrochloride.cdx

$$$$
Adrenalone hydrochloride.cdx
csChFnd80/08181710252D

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595

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C9H12ClNO3

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Adrenalone HCl

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S3185

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N/A

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Adrenergic Receptor

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HCl

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62-13-5

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Adrenalone hydrochloride.cdx

$$$$
Triflusal.cdx
csChFnd80/08181710252D

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COX

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Free Base

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322-79-2

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Triflusal.cdx

$$$$
AZD 6482.cdx
csChFnd80/08181710252D

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PI3K

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AZD 6482.cdx

$$$$
Varlitinib(ARRY-334543).cdx
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>  <MolWeight> (598)
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>  <Item Name> (598)
Varlitinib

>  <Catalog Number> (598)
S2755

>  <Synonyms> (598)
N/A

>  <Target> (598)
EGFR

>  <Form> (598)
Free Base

>  <URL> (598)
http://www.selleckchem.com/products/arry334543.html

>  <CAS Number> (598)
845272-21-1

>  <ALogP> (598)
4.577

>  <HBA_Count> (598)
6

>  <HBD_Count> (598)
2

>  <Num_RotatableBonds> (598)
7

>  <Name> (598)
Varlitinib(ARRY-334543).cdx

$$$$
Xylazine HCl.cdx
csChFnd80/08181710252D

 16 16  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (599)
599

>  <Formula> (599)
C12H17ClN2S

>  <MolWeight> (599)
256.79478

>  <Item Name> (599)
Xylazine HCl

>  <Catalog Number> (599)
S2516

>  <Synonyms> (599)
N/A

>  <Target> (599)
Adrenergic Receptor

>  <Form> (599)
Hydrochloride

>  <URL> (599)
http://www.selleckchem.com/products/Xylazine(Rompun).html

>  <CAS Number> (599)
23076-35-9

>  <ALogP> (599)
3.647

>  <HBA_Count> (599)
1

>  <HBD_Count> (599)
1

>  <Num_RotatableBonds> (599)
2

>  <Name> (599)
Xylazine HCl.cdx

$$$$
Fexofenadine HCl.cdx
csChFnd80/08181710252D

 38 40  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (600)
600

>  <Formula> (600)
C32H40ClNO4

>  <MolWeight> (600)
538.1173

>  <Item Name> (600)
Fexofenadine HCl

>  <Catalog Number> (600)
S3208

>  <Synonyms> (600)
N/A

>  <Target> (600)
Histamine Receptor

>  <Form> (600)
HCl

>  <URL> (600)
http://www.selleckchem.com/products/fexofenadine-hcl.html

>  <CAS Number> (600)
153439-40-8

>  <ALogP> (600)
2.989

>  <HBA_Count> (600)
1

>  <HBD_Count> (600)
1

>  <Num_RotatableBonds> (600)
10

>  <Name> (600)
Fexofenadine HCl.cdx

$$$$
Moclobemide.cdx
csChFnd80/08181710252D

 18 19  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (601)
601

>  <Formula> (601)
C13H17ClN2O2

>  <MolWeight> (601)
268.73928

>  <Item Name> (601)
Moclobemide (Ro 111163)

>  <Catalog Number> (601)
S3212

>  <Synonyms> (601)
N/A

>  <Target> (601)
MAO

>  <Form> (601)
Free Base

>  <URL> (601)
http://www.selleckchem.com/products/moclobemide.html

>  <CAS Number> (601)
71320-77-9

>  <ALogP> (601)
1.528

>  <HBA_Count> (601)
2

>  <HBD_Count> (601)
1

>  <Num_RotatableBonds> (601)
4

>  <Name> (601)
Moclobemide.cdx

$$$$
ARN-509.cdx
csChFnd80/08181710252D

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>  <Mol_ID> (602)
602

>  <Formula> (602)
C21H15F4N5O2S

>  <MolWeight> (602)
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>  <Item Name> (602)
ARN-509

>  <Catalog Number> (602)
S2840

>  <Synonyms> (602)
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>  <Target> (602)
Adrenergic Receptor

>  <Form> (602)
Free Base

>  <URL> (602)
http://www.selleckchem.com/products/arn-509.html

>  <CAS Number> (602)
956104-40-8

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4.452

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1

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4

>  <Name> (602)
ARN-509.cdx

$$$$
carfilzomib(PR-171).cdx
csChFnd80/08181710252D

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Proteasome

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carfilzomib(PR-171).cdx

$$$$
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COX

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VIOXX (rofecoxib).cdx

$$$$
BML-190.cdx
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605

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BML-190

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Indomethacin Morpholinylamide

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Cannabinoid Receptor

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BML-190.cdx

$$$$
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csChFnd80/08181710252D

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VEGFR

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Semaxanib.cdx

$$$$
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M  END
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>  <Formula> (607)
C15H14O3

>  <MolWeight> (607)
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Equol

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S2450

>  <Synonyms> (607)
N/A

>  <Target> (607)
Estrogen/progestogen Receptor

>  <Form> (607)
Free Base

>  <URL> (607)
http://www.selleckchem.com/products/equol.html

>  <CAS Number> (607)
531-95-3

>  <ALogP> (607)
3.211

>  <HBA_Count> (607)
1

>  <HBD_Count> (607)
2

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1

>  <Name> (607)
Equol.cdx

$$$$
AM251.cdx
csChFnd80/08181710252D

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608

>  <Formula> (608)
C22H21Cl2IN4O

>  <MolWeight> (608)
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>  <Item Name> (608)
AM251

>  <Catalog Number> (608)
S2819

>  <Synonyms> (608)
N/A

>  <Target> (608)
Cannabinoid Receptor

>  <Form> (608)
Free Base

>  <URL> (608)
http://www.selleckchem.com/products/am251.html

>  <CAS Number> (608)
183232-66-8

>  <ALogP> (608)
6.527

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2

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1

>  <Num_RotatableBonds> (608)
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>  <Name> (608)
AM251.cdx

$$$$
Otilonium Bromide.cdx
csChFnd80/08181710252D

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>  <Mol_ID> (609)
609

>  <Formula> (609)
C29H43BrN2O4

>  <MolWeight> (609)
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>  <Item Name> (609)
Otilonium Bromide

>  <Catalog Number> (609)
S3047

>  <Synonyms> (609)
N/A

>  <Target> (609)
AChR

>  <Form> (609)
quaternary-N bromide salt

>  <URL> (609)
http://www.selleckchem.com/products/otilonium-bromide.html

>  <CAS Number> (609)
26095-59-0

>  <ALogP> (609)
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>  <Name> (609)
Otilonium Bromide.cdx

$$$$
IMD0354.cdx
csChFnd80/08181710252D

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>  <Mol_ID> (610)
610

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>  <Target> (610)
IKK

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>  <URL> (610)
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>  <CAS Number> (610)
978-62-1

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>  <Name> (610)
IMD0354.cdx

$$$$
ML130.cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (615)
615

>  <Formula> (615)
C33H34N4O6

>  <MolWeight> (615)
582.64626

>  <Item Name> (615)
Azelnidipine

>  <Catalog Number> (615)
S3053

>  <Synonyms> (615)
N/A

>  <Target> (615)
Calcium Channel

>  <Form> (615)
Free Base

>  <URL> (615)
http://www.selleckchem.com/products/azelnidipine.html

>  <CAS Number> (615)
123524-52-7

>  <ALogP> (615)
4.941

>  <HBA_Count> (615)
4

>  <HBD_Count> (615)
2

>  <Num_RotatableBonds> (615)
11

>  <Name> (615)
Azelnidipine.cdx

$$$$
Solifenacin succinate.cdx
csChFnd80/08181710252D

 36 39  0  0  0  0  0  0  0  0999 V2000
    4.2000    6.0137    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9000    4.8013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7164    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5039    2.1000    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
   10.8666    1.4000    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
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 18 19  1  0  0  0  0
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 32 35  2  0  0  0  0
 32 36  1  0  0  0  0
M  END
>  <Mol_ID> (616)
616

>  <Formula> (616)
C27H32N2O6

>  <MolWeight> (616)
480.55278

>  <Item Name> (616)
Solifenacin succinate

>  <Catalog Number> (616)
S3048

>  <Synonyms> (616)
N/A

>  <Target> (616)
AChR

>  <Form> (616)
Succinate

>  <URL> (616)
http://www.selleckchem.com/products/solifenacin-succinate.html

>  <CAS Number> (616)
242478-38-2

>  <ALogP> (616)
0.635

>  <HBA_Count> (616)
4

>  <HBD_Count> (616)
0

>  <Num_RotatableBonds> (616)
6

>  <Name> (616)
Solifenacin succinate.cdx

$$$$
Forskolin.cdx
csChFnd80/08181710252D

 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
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    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
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6373    2.8000    0.0000 O   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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 10  5  1  0  0  0  0
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 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (617)
617

>  <Formula> (617)
C22H34O7

>  <MolWeight> (617)
410.50116

>  <Item Name> (617)
Forskolin

>  <Catalog Number> (617)
S2449

>  <Synonyms> (617)
Coleonol

>  <Target> (617)
cAMP

>  <Form> (617)
Free Base

>  <URL> (617)
http://www.selleckchem.com/products/forskolin.html

>  <CAS Number> (617)
66575-29-9

>  <ALogP> (617)
0.837

>  <HBA_Count> (617)
4

>  <HBD_Count> (617)
2

>  <Num_RotatableBonds> (617)
3

>  <Name> (617)
Forskolin.cdx

$$$$
Epinephrine HCl.cdx
csChFnd80/08181710252D

 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
    3.5000    3.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4000    4.8506    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> (618)
618

>  <Formula> (618)
C9H14ClNO3

>  <MolWeight> (618)
219.66536

>  <Item Name> (618)
Epinephrine HCl (Adrenaline)

>  <Catalog Number> (618)
S3061

>  <Synonyms> (618)
N/A

>  <Target> (618)
Adrenergic Receptor

>  <Form> (618)
HCl

>  <URL> (618)
http://www.selleckchem.com/products/epinephrine-hcl-adrenaline.html

>  <CAS Number> (618)
55-31-2

>  <ALogP> (618)
0.754

>  <HBA_Count> (618)
0

>  <HBD_Count> (618)
4

>  <Num_RotatableBonds> (618)
3

>  <Name> (618)
Epinephrine HCl.cdx

$$$$
Naloxone HCL.cdx
csChFnd80/08181710252D

 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
    4.9000    5.3465    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2000    6.5590    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8000    6.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    6.3000    2.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2623    1.5694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2101    5.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 22 19  1  0  0  0  0
M  END
>  <Mol_ID> (619)
619

>  <Formula> (619)
C19H22ClNO4

>  <MolWeight> (619)
363.83528

>  <Item Name> (619)
Naloxone HCl

>  <Catalog Number> (619)
S3066

>  <Synonyms> (619)
N/A

>  <Target> (619)
Opioid Receptor

>  <Form> (619)
HCl

>  <URL> (619)
http://www.selleckchem.com/products/naloxone-hcl.html

>  <CAS Number> (619)
357-08-4

>  <ALogP> (619)
1.835

>  <HBA_Count> (619)
2

>  <HBD_Count> (619)
1

>  <Num_RotatableBonds> (619)
2

>  <Name> (619)
Naloxone HCL.cdx

$$$$
Dexmedetomidine.cdx
csChFnd80/08181710252D

 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
    5.8488    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8488    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.5685    0.0000 N   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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  9 15  1  6  0  0  0
M  END
>  <Mol_ID> (620)
620

>  <Formula> (620)
C13H16N2

>  <MolWeight> (620)
200.27954

>  <Item Name> (620)
Dexmedetomidine

>  <Catalog Number> (620)
S3075

>  <Synonyms> (620)
N/A

>  <Target> (620)
Adrenergic Receptor

>  <Form> (620)
Free Base

>  <URL> (620)
http://www.selleckchem.com/products/dexmedetomidine.html

>  <CAS Number> (620)
113775-47-6

>  <ALogP> (620)
2.996

>  <HBA_Count> (620)
1

>  <HBD_Count> (620)
1

>  <Num_RotatableBonds> (620)
2

>  <Name> (620)
Dexmedetomidine.cdx

$$$$
Gambogic acid.cdx
csChFnd80/08181710252D

 46 51  0  0  0  0  0  0  0  0999 V2000
    4.5346    3.5731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 36 38  1  0  0  0  0
 28 39  1  1  0  0  0
  8 40  2  0  0  0  0
  3  5  1  1  0  0  0
 41 42  1  0  0  0  0
 42  1  1  0  0  0  0
 41 43  1  0  0  0  0
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  3 45  1  0  0  0  0
 45 41  1  0  0  0  0
 42 46  1  6  0  0  0
 10 46  1  6  0  0  0
M  END
>  <Mol_ID> (621)
621

>  <Formula> (621)
C38H44O8

>  <MolWeight> (621)
628.75116

>  <Item Name> (621)
Gambogic Acid

>  <Catalog Number> (621)
S2448

>  <Synonyms> (621)
N/A

>  <Target> (621)
Bcl-2,Caspase

>  <Form> (621)
Free Base

>  <URL> (621)
http://www.selleckchem.com/products/gambogic-acid.html

>  <CAS Number> (621)
2752-65-0

>  <ALogP> (621)
6.957

>  <HBA_Count> (621)
6

>  <HBD_Count> (621)
1

>  <Num_RotatableBonds> (621)
8

>  <Name> (621)
Gambogic acid.cdx

$$$$
etravirine (TMC125).cdx
csChFnd80/08181710252D

 28 30  0  0  0  0  0  0  0  0999 V2000
    9.7494    7.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 20  5  1  0  0  0  0
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  8  7  1  0  0  0  0
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 27  9  1  0  0  0  0
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M  END
>  <Mol_ID> (622)
622

>  <Formula> (622)
C20H15BrN6O

>  <MolWeight> (622)
435.2767

>  <Item Name> (622)
Etravirine (TMC125)

>  <Catalog Number> (622)
S3080

>  <Synonyms> (622)
N/A

>  <Target> (622)
Reverse Transcriptase

>  <Form> (622)
Free Base

>  <URL> (622)
http://www.selleckchem.com/products/etravirine-tmc125.html

>  <CAS Number> (622)
269055-15-4

>  <ALogP> (622)
5.492

>  <HBA_Count> (622)
3

>  <HBD_Count> (622)
2

>  <Num_RotatableBonds> (622)
4

>  <Name> (622)
etravirine (TMC125).cdx

$$$$
U-104.cdx
csChFnd80/08181710252D

 21 22  0  0  0  0  0  0  0  0999 V2000
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 11  5  1  0  0  0  0
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M  END
>  <Mol_ID> (623)
623

>  <Formula> (623)
C13H12FN3O3S

>  <MolWeight> (623)
309.3160832

>  <Item Name> (623)
U-104

>  <Catalog Number> (623)
S2866

>  <Synonyms> (623)
N/A

>  <Target> (623)
Carbonic Anhydrase

>  <Form> (623)
Free Base

>  <URL> (623)
http://www.selleckchem.com/products/u-104.html

>  <CAS Number> (623)
178606-66-1

>  <ALogP> (623)
1.433

>  <HBA_Count> (623)
3

>  <HBD_Count> (623)
3

>  <Num_RotatableBonds> (623)
3

>  <Name> (623)
U-104.cdx

$$$$
Rupatadine fumarate.cdx
csChFnd80/08181710252D

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N/A

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Histamine Receptor

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Fumarate

>  <URL> (624)
http://www.selleckchem.com/products/rupatadine-fumarate.html

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182349-12-8

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Rupatadine fumarate.cdx

$$$$
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FXR

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>  <CAS Number> (625)
278779-30-9

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GW4064.cdx

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626

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GluR

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Free Base

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>  <Name> (626)
VU 0364770.cdx

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Ambroxol HCl.cdx
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>  <Mol_ID> (627)
627

>  <Formula> (627)
C13H19Br2ClN2O

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>  <Item Name> (627)
Ambroxol HCl

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N/A

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Sodium Channel

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Hydrochloride

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>  <CAS Number> (627)
23828-92-4

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Ambroxol HCl.cdx

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PHA-767491.cdx
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CAY1057

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CDK

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hydrochloride

>  <URL> (628)
http://www.selleckchem.com/products/pha-767491.html
767491.html

>  <CAS Number> (628)
942425-68-5

>  <ALogP> (628)
1.252

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2

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PHA-767491.cdx

$$$$
IEM 1754 dihydrobroMide.cdx
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>  <Mol_ID> (629)
629

>  <Formula> (629)
C16H32Br2N2

>  <MolWeight> (629)
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>  <Item Name> (629)
IEM 1754 dihydrobroMide

>  <Catalog Number> (629)
S2860

>  <Synonyms> (629)
N/A

>  <Target> (629)
5-HT Receptor

>  <Form> (629)
DihydrobroMide

>  <URL> (629)
http://www.selleckchem.com/products/iem-1754-dihydrobromide.html

>  <CAS Number> (629)
162831-31-4

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3.51

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IEM 1754 dihydrobroMide.cdx

$$$$
IKK-16.cdx
csChFnd80/08181710252D

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>  <Mol_ID> (630)
630

>  <Formula> (630)
C28H29N5OS

>  <MolWeight> (630)
483.62776

>  <Item Name> (630)
IKK-16

>  <Catalog Number> (630)
S2882

>  <Synonyms> (630)
N/A

>  <Target> (630)
IKK

>  <Form> (630)
Free Base

>  <URL> (630)
http://www.selleckchem.com/products/ikk-16.html

>  <CAS Number> (630)
873225-46-8

>  <ALogP> (630)
5.208

>  <HBA_Count> (630)
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>  <HBD_Count> (630)
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>  <Num_RotatableBonds> (630)
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>  <Name> (630)
IKK-16.cdx

$$$$
Alogliptin(SYR-322).cdx
csChFnd80/08181710252D

 25 27  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (631)
631

>  <Formula> (631)
C18H21N5O2

>  <MolWeight> (631)
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>  <Item Name> (631)
Alogliptin£¨SYR-322£©

>  <Catalog Number> (631)
S2868

>  <Synonyms> (631)
N/A

>  <Target> (631)
DPP-4

>  <Form> (631)
Free Base

>  <URL> (631)
http://www.selleckchem.com/products/alogliptin-syr-322.html

>  <CAS Number> (631)
850649-61-5

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>  <Name> (631)
Alogliptin(SYR-322).cdx

$$$$
Indacaterol Maleate.cdx
csChFnd80/08181710252D

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>  <Mol_ID> (632)
632

>  <Formula> (632)
C28H32N2O7

>  <MolWeight> (632)
508.56288

>  <Item Name> (632)
Indacaterol Maleate

>  <Catalog Number> (632)
S3083

>  <Synonyms> (632)
N/A

>  <Target> (632)
Adrenergic Receptor

>  <Form> (632)
Maleate

>  <URL> (632)
http://www.selleckchem.com/products/indacaterol-maleate.html

>  <CAS Number> (632)
753498-25-8

>  <ALogP> (632)
1.264

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3

>  <HBD_Count> (632)
4

>  <Num_RotatableBonds> (632)
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>  <Name> (632)
Indacaterol Maleate.cdx

$$$$
Betulinic acid.cdx
csChFnd80/08181710252D

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>  <Mol_ID> (633)
633

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C30H48O3

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Betulinic acid

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S3603

>  <Target> (633)
N/A

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Free Base

>  <URL> (633)
http://www.selleckchem.com/products/betulinic-acid.html

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472-15-1

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Betulinic acid.cdx

$$$$
PF-562271.cdx
csChFnd80/08181710252D

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>  <Mol_ID> (634)
634

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C21H20F3N7O3S

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N/A

>  <Form> (634)
Free Base

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http://www.selleckchem.com/products/pf-562271.html

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717907-75-0

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>  <Name> (634)
PF-562271.cdx

$$$$
Pirfenidone.cdx
csChFnd80/08181710252D

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>  <Mol_ID> (635)
635

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C12H11NO

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Pirfenidone

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S2907

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N/A

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TGF-beta/Smad

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Free Base

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53179-13-8

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Pirfenidone.cdx

$$$$
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csChFnd80/08181710252D

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636

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C13H11ClN2O2

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S2892

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N/A

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GluR

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Free Base

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http://www.selleckchem.com/products/vu-0361737.html

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1161205-04-4

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VU 0361737.cdx

$$$$
GW 441756.cdx
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S6 Kinase

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EGFR

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    4.1295    7.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8679    9.9745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9311   11.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6521   10.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7984    9.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9496    8.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  1  1  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
  6  4  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  9  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
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 22 23  3  0  0  0  0
M  END
>  <Mol_ID> (642)
642

>  <Formula> (642)
C17H18N6

>  <MolWeight> (642)
306.36502

>  <Item Name> (642)
S-Ruxolitinib

>  <Catalog Number> (642)
S2902

>  <Synonyms> (642)
N/A

>  <Target> (642)
JAK

>  <Form> (642)
Free Base

>  <URL> (642)
http://www.selleckchem.com/products/s-ruxolitinib.html

>  <CAS Number> (642)
941685-37-6

>  <ALogP> (642)
2.88

>  <HBA_Count> (642)
3

>  <HBD_Count> (642)
1

>  <Num_RotatableBonds> (642)
4

>  <Name> (642)
S-Ruxolitinib.cdx

$$$$
Lumiracoxib.cdx
csChFnd80/08181710252D

 20 21  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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  1  2  2  0  0  0  0
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 15 16  1  0  0  0  0
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 12 19  1  0  0  0  0
  4 20  1  0  0  0  0
M  END
>  <Mol_ID> (643)
643

>  <Formula> (643)
C15H13ClFNO2

>  <MolWeight> (643)
293.7206232

>  <Item Name> (643)
Lumiracoxib (COX-189)

>  <Catalog Number> (643)
S2903

>  <Synonyms> (643)
N/A

>  <Target> (643)
COX

>  <Form> (643)
Free Base

>  <URL> (643)
http://www.selleckchem.com/products/lumiracoxib-cox-189.html

>  <CAS Number> (643)
220991-20-8

>  <ALogP> (643)
4.4

>  <HBA_Count> (643)
1

>  <HBD_Count> (643)
1

>  <Num_RotatableBonds> (643)
4

>  <Name> (643)
Lumiracoxib.cdx

$$$$
ABILIFY (aripiprazole).cdx
csChFnd80/08181710252D

 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
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (644)
644

>  <Formula> (644)
C23H27Cl2N3O2

>  <MolWeight> (644)
448.38538

>  <Item Name> (644)
Aripiprazole (Abilify)

>  <Catalog Number> (644)
S1975

>  <Synonyms> (644)
N/A

>  <Target> (644)
5-HT Receptor

>  <Form> (644)
Free Base

>  <URL> (644)
http://www.selleckchem.com/products/aripiprazole-abilify.html

>  <CAS Number> (644)
129722-12-9

>  <ALogP> (644)
4.998

>  <HBA_Count> (644)
2

>  <HBD_Count> (644)
1

>  <Num_RotatableBonds> (644)
7

>  <Name> (644)
ABILIFY (aripiprazole).cdx

$$$$
Duloxetine hydrochloride.cdx
csChFnd80/08181710252D

 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
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (645)
645

>  <Formula> (645)
C18H20ClNOS

>  <MolWeight> (645)
333.8755

>  <Item Name> (645)
Duloxetine HCl (Cymbalta)

>  <Catalog Number> (645)
S2084

>  <Synonyms> (645)
N/A

>  <Target> (645)
5-HT Receptor

>  <Form> (645)
HCl

>  <URL> (645)
http://www.selleckchem.com/products/duloxetine-hcl-cymbalta.html

>  <CAS Number> (645)
136434-34-9

>  <ALogP> (645)
4.228

>  <HBA_Count> (645)
1

>  <HBD_Count> (645)
1

>  <Num_RotatableBonds> (645)
6

>  <Name> (645)
Duloxetine hydrochloride.cdx

$$$$
Almotriptan malate.cdx
csChFnd80/08181710252D

 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
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M  END
>  <Mol_ID> (646)
646

>  <Formula> (646)
C21H31N3O7S

>  <MolWeight> (646)
469.55174

>  <Item Name> (646)
Almotriptan malate (Axert)

>  <Catalog Number> (646)
S2096

>  <Synonyms> (646)
N/A

>  <Target> (646)
5-HT Receptor

>  <Form> (646)
Malate

>  <URL> (646)
http://www.selleckchem.com/products/almotriptan-malate-axert.html

>  <CAS Number> (646)
181183-52-8

>  <ALogP> (646)
-1.943

>  <HBA_Count> (646)
4

>  <HBD_Count> (646)
2

>  <Num_RotatableBonds> (646)
9

>  <Name> (646)
Almotriptan malate.cdx

$$$$
Paroxetine hydrochloride.cdx
csChFnd80/08181710252D

 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
    9.4248    5.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    5.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    6.9999    7.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    7.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5750    7.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5750    5.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    3.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1544    1.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.2496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.9844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    7.7122    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4617    0.0000    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
  1  7  1  6  0  0  0
  7  8  2  0  0  0  0
  9 10  1  0  0  0  0
  2 10  1  1  0  0  0
  7 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
  9 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
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 20 15  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
>  <Mol_ID> (647)
647

>  <Formula> (647)
C19H21ClFNO3

>  <MolWeight> (647)
365.8263432

>  <Item Name> (647)
Paroxetine HCl

>  <Catalog Number> (647)
S3005

>  <Synonyms> (647)
N/A

>  <Target> (647)
5-HT Receptor

>  <Form> (647)
Hydrochloride

>  <URL> (647)
http://www.selleckchem.com/products/paroxetine-hcl.html

>  <CAS Number> (647)
78246-49-8

>  <ALogP> (647)
3.611

>  <HBA_Count> (647)
3

>  <HBD_Count> (647)
1

>  <Num_RotatableBonds> (647)
4

>  <Name> (647)
Paroxetine hydrochloride.cdx

$$$$
Terazosin hydrochloride.cdx
csChFnd80/08181710252D

 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
   11.6545    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8670    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8670    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6545    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2296    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0172    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0172    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2296    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8090    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6008    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8090    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6008    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6545    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0752    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2876    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5001    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5001    5.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2876    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0752    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7083    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9165    5.5927    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   17.7083    7.6854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0628    4.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4323    3.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1323    5.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1955    6.1621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3060    1.1326    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.3920    3.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9920    3.8427    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
  7  8  2  0  0  0  0
  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
 11 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
  3 15  1  0  0  0  0
  5 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 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (648)
648

>  <Formula> (648)
C19H30ClN5O6

>  <MolWeight> (648)
459.9244

>  <Item Name> (648)
Terazosin HCl Dihydrate

>  <Catalog Number> (648)
S2059

>  <Synonyms> (648)
N/A

>  <Target> (648)
Adrenergic Receptor

>  <Form> (648)
HCl & Dihydrate

>  <URL> (648)
http://www.selleckchem.com/products/terazosin-hydrochloride-hytrin.html

>  <CAS Number> (648)
70024-40-7

>  <ALogP> (648)
1.348

>  <HBA_Count> (648)
6

>  <HBD_Count> (648)
1

>  <Num_RotatableBonds> (648)
4

>  <Name> (648)
Terazosin hydrochloride.cdx

$$$$
Ivabradine hydrocloride.cdx
csChFnd80/08181710252D

 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
    8.0762   15.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2886   14.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5011   15.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5011   17.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2886   17.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2886   19.1223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7093   17.7247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   19.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9175   17.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3762   14.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5886   13.7147    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.3243   10.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3241    2.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9495    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5611    5.2347    0.0000 O   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
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  3  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 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 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 19  1  0  0  0  0
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 26 27  2  0  0  0  0
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 29 23  1  0  0  0  0
 27 30  1  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
 25 34  2  0  0  0  0
M  END
>  <Mol_ID> (649)
649

>  <Formula> (649)
C27H37ClN2O5

>  <MolWeight> (649)
505.04608

>  <Item Name> (649)
Ivabradine HCl (Procoralan)

>  <Catalog Number> (649)
S2086

>  <Synonyms> (649)
N/A

>  <Target> (649)
Adrenergic Receptor

>  <Form> (649)
HCl

>  <URL> (649)
http://www.selleckchem.com/products/ivabradine-hcl-procoralan.html

>  <CAS Number> (649)
148849-67-6

>  <ALogP> (649)
3.753

>  <HBA_Count> (649)
5

>  <HBD_Count> (649)
0

>  <Num_RotatableBonds> (649)
10

>  <Name> (649)
Ivabradine hydrocloride.cdx

$$$$
Betaxolol.cdx
csChFnd80/08181710252D

 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
    8.9076    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6076    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9076    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5076    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8076    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0027    2.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7003    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1003    1.2082    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.7979    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1979    2.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8954    3.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2906    3.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1979    4.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7979    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    5.5413    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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  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
  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
 12 14  1  0  0  0  0
  9 15  1  0  0  0  0
  6 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 20  1  0  0  0  0
M  END
>  <Mol_ID> (650)
650

>  <Formula> (650)
C18H29NO3

>  <MolWeight> (650)
307.42776

>  <Item Name> (650)
Betaxolol (Betoptic)

>  <Catalog Number> (650)
S2091

>  <Synonyms> (650)
N/A

>  <Target> (650)
Adrenergic Receptor

>  <Form> (650)
Free Base

>  <URL> (650)
http://www.selleckchem.com/products/betaxolol-betoptic.html

>  <CAS Number> (650)
659-18-7

>  <ALogP> (650)
2.577

>  <HBA_Count> (650)
2

>  <HBD_Count> (650)
2

>  <Num_RotatableBonds> (650)
11

>  <Name> (650)
Betaxolol.cdx

$$$$
Detomidine hydrochloride.cdx
csChFnd80/08181710252D

 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
    4.6322    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> (651)
651

>  <Formula> (651)
C12H15ClN2

>  <MolWeight> (651)
222.7139

>  <Item Name> (651)
Detomidine HCl

>  <Catalog Number> (651)
S2092

>  <Synonyms> (651)
N/A

>  <Target> (651)
Adrenergic Receptor

>  <Form> (651)
HCl

>  <URL> (651)
http://www.selleckchem.com/products/detomidine-hcl.html

>  <CAS Number> (651)
90038-01-0

>  <ALogP> (651)
3.053

>  <HBA_Count> (651)
1

>  <HBD_Count> (651)
1

>  <Num_RotatableBonds> (651)
2

>  <Name> (651)
Detomidine hydrochloride.cdx

$$$$
Cisatracurium besylate.cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (652)
652

>  <Formula> (652)
C65H82N2O18S2

>  <MolWeight> (652)
1243.47918

>  <Item Name> (652)
Cisatracurium besylate (Nimbex)

>  <Catalog Number> (652)
S2113

>  <Synonyms> (652)
N/A

>  <Target> (652)
Adrenergic Receptor

>  <Form> (652)
Besylate

>  <URL> (652)
http://www.selleckchem.com/products/cisatracurium-besylate-nimbex.html

>  <CAS Number> (652)
96946-42-8

>  <ALogP> (652)
3.646

>  <HBA_Count> (652)
12

>  <HBD_Count> (652)
0

>  <Num_RotatableBonds> (652)
28

>  <Name> (652)
Cisatracurium besylate.cdx

$$$$
Trimebutine.cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (653)
653

>  <Formula> (653)
C22H29NO5

>  <MolWeight> (653)
387.46936

>  <Item Name> (653)
Trimebutine

>  <Catalog Number> (653)
S2085

>  <Synonyms> (653)
N/A

>  <Target> (653)
Opioid Receptor

>  <Form> (653)
Free Base

>  <URL> (653)
http://www.selleckchem.com/products/trimebutine.html

>  <CAS Number> (653)
39133-31-8

>  <ALogP> (653)
4.115

>  <HBA_Count> (653)
5

>  <HBD_Count> (653)
0

>  <Num_RotatableBonds> (653)
10

>  <Name> (653)
Trimebutine.cdx

$$$$
PF477736.cdx
csChFnd80/08181710252D

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TAK 715.cdx

$$$$
TDZD-8.cdx
csChFnd80/08181710252D

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662

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C10H10N2O2S

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TDZD-8

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S2926

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N/A

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GSK-3

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Free Base

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327036-89-5

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TDZD-8.cdx

$$$$
Fluvoxamine maleate.cdx
csChFnd80/08181710252D

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>  <Mol_ID> (663)
663

>  <Formula> (663)
C19H25F3N2O6

>  <MolWeight> (663)
434.4068096

>  <Item Name> (663)
Fluvoxamine maleate

>  <Catalog Number> (663)
S1336

>  <Synonyms> (663)
Luvox

>  <Target> (663)
5-HT Receptor

>  <Form> (663)
Maleate

>  <URL> (663)
http://www.selleckchem.com/products/Fluvoxamine-maleate.html

>  <CAS Number> (663)
61718-82-9

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0.111

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5

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>  <Name> (663)
Fluvoxamine maleate.cdx

$$$$
Oxcarbazepine.cdx
csChFnd80/08181710252D

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>  <Mol_ID> (664)
664

>  <Formula> (664)
C15H12N2O2

>  <MolWeight> (664)
252.26798

>  <Item Name> (664)
Oxcarbazepine

>  <Catalog Number> (664)
S1391

>  <Synonyms> (664)
Trileptal

>  <Target> (664)
Sodium Channel

>  <Form> (664)
Free Base

>  <URL> (664)
http://www.selleckchem.com/products/Oxcarbazepine.html

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28721-07-5

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2

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0

>  <Name> (664)
Oxcarbazepine.cdx

$$$$
H-89.cdx
csChFnd80/08181710252D

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>  <Mol_ID> (665)
665

>  <Formula> (665)
C20H22BrCl2N3O2S

>  <MolWeight> (665)
519.28258

>  <Item Name> (665)
H 89 2HCl

>  <Catalog Number> (665)
S1582

>  <Synonyms> (665)
N/A

>  <Target> (665)
S6 Kinase

>  <Form> (665)
Dihydrochloride

>  <URL> (665)
http://www.selleckchem.com/products/H-89-dihydrochloride.html

>  <CAS Number> (665)
130964-39-5

>  <ALogP> (665)
3.665

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>  <Name> (665)
H-89.cdx

$$$$
Tizanidine hydrochloride.cdx
csChFnd80/08181710252D

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666

>  <Formula> (666)
C9H9Cl2N5S

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290.17226

>  <Item Name> (666)
Tizanidine HCl

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S1437

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Zanaflex, Sirdalud

>  <Target> (666)
Adrenergic Receptor

>  <Form> (666)
Hydrochloride

>  <URL> (666)
http://www.selleckchem.com/products/Tizanidine-hydrochloride.html

>  <CAS Number> (666)
64461-82-1

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2.199

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Tizanidine hydrochloride.cdx

$$$$
Linezolid.cdx
csChFnd80/08181710252D

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 10  5  1  0  0  0  0
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 23 15  1  0  0  0  0
 21 24  1  0  0  0  0
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 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 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> (667)
667

>  <Formula> (667)
C23H23N7O5

>  <MolWeight> (667)
477.47262

>  <Item Name> (667)
Pralatrexate(Folotyn)

>  <Catalog Number> (667)
S1497

>  <Synonyms> (667)
Folotyn

>  <Target> (667)
DHFR

>  <Form> (667)
Free Base

>  <URL> (667)
http://www.selleckchem.com/products/Pralatrexate(Folotyn).html

>  <CAS Number> (667)
146464-95-1

>  <ALogP> (667)
1.94

>  <HBA_Count> (667)
7

>  <HBD_Count> (667)
3

>  <Num_RotatableBonds> (667)
10

>  <Name> (667)
Linezolid.cdx

$$$$

csChFnd80/08181710252D

 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
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    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> (668)
668

>  <Formula> (668)
C18H25N3O2

>  <MolWeight> (668)
315.41

>  <Item Name> (668)
Saxagliptin (BMS-477118,Onglyza)

>  <Catalog Number> (668)
S1540

>  <Synonyms> (668)
N/A

>  <Target> (668)
DPP-4

>  <Form> (668)
Free Base

>  <URL> (668)
http://www.selleckchem.com/products/Saxagliptin(Onglyza).html

>  <CAS Number> (668)
361442-04-8

>  <ALogP> (668)
0.275

>  <HBA_Count> (668)
1

>  <HBD_Count> (668)
1

>  <Num_RotatableBonds> (668)
2

$$$$
Flunarizine dihydrochloride.cdx
csChFnd80/08181710252D

 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    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  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> (669)
669

>  <Formula> (669)
C26H28Cl2F2N2

>  <MolWeight> (669)
477.4167264

>  <Item Name> (669)
Flunarizine 2HCl

>  <Catalog Number> (669)
S2030

>  <Synonyms> (669)
N/A

>  <Target> (669)
Calcium Channel

>  <Form> (669)
2HCl

>  <URL> (669)
http://www.selleckchem.com/products/flunarizine-dihydrochloride.html

>  <CAS Number> (669)
30484-77-6

>  <ALogP> (669)
6.699

>  <HBA_Count> (669)
0

>  <HBD_Count> (669)
0

>  <Num_RotatableBonds> (669)
6

>  <Name> (669)
Flunarizine dihydrochloride.cdx

$$$$
ADENOSINE (adenosine).cdx
csChFnd80/08181710252D

 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
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 10  5  1  0  0  0  0
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 17 16  1  6  0  0  0
M  END
>  <Mol_ID> (670)
670

>  <Formula> (670)
C24H36O5

>  <MolWeight> (670)
404.53964

>  <Item Name> (670)
Lovastatin (Mevacor)

>  <Catalog Number> (670)
S2061

>  <Synonyms> (670)
N/A

>  <Target> (670)
HMG-CoA Reductase

>  <Form> (670)
Free Base

>  <URL> (670)
http://www.selleckchem.com/products/lovastatin-mevacor.html

>  <CAS Number> (670)
75330-75-5

>  <ALogP> (670)
4.218

>  <HBA_Count> (670)
4

>  <HBD_Count> (670)
1

>  <Num_RotatableBonds> (670)
7

>  <Name> (670)
ADENOSINE (adenosine).cdx

$$$$
Atorvastatin calcium.cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (671)
671

>  <Formula> (671)
C66H68CaF2N4O10

>  <MolWeight> (671)
1155.3417264

>  <Item Name> (671)
Atorvastatin calcium (Lipitor)

>  <Catalog Number> (671)
S2077

>  <Synonyms> (671)
N/A

>  <Target> (671)
HMG-CoA Reductase

>  <Form> (671)
Calcium

>  <URL> (671)
http://www.selleckchem.com/products/atorvastatin-calcium-lipitor.html

>  <CAS Number> (671)
134523-03-8

>  <ALogP> (671)
8.163

>  <HBA_Count> (671)
2

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6

>  <Num_RotatableBonds> (671)
24

>  <Name> (671)
Atorvastatin calcium.cdx

$$$$
Moexipril hydrochloride.cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (672)
672

>  <Formula> (672)
C27H35ClN2O7

>  <MolWeight> (672)
535.029

>  <Item Name> (672)
Moexipril HCl

>  <Catalog Number> (672)
S2079

>  <Synonyms> (672)
N/A

>  <Target> (672)
RAAS

>  <Form> (672)
Hydrochloride

>  <URL> (672)
http://www.selleckchem.com/products/moexipril-hydrochloride.html

>  <CAS Number> (672)
82586-52-5

>  <ALogP> (672)
1.005

>  <HBA_Count> (672)
6

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1

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12

>  <Name> (672)
Moexipril hydrochloride.cdx

$$$$
Cleviprex.cdx
csChFnd80/08181710252D

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   13.3073    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3073    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 19 22  2  0  0  0  0
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 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
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (673)
673

>  <Formula> (673)
C21H23Cl2NO6

>  <MolWeight> (673)
456.31642

>  <Item Name> (673)
Clevidipine Butyrate

>  <Catalog Number> (673)
S2080

>  <Synonyms> (673)
N/A

>  <Target> (673)
Calcium Channel

>  <Form> (673)
Free Base

>  <URL> (673)
http://www.selleckchem.com/products/cleviprex-clevidipine.html

>  <CAS Number> (673)
167221-71-8

>  <ALogP> (673)
4.145

>  <HBA_Count> (673)
6

>  <HBD_Count> (673)
1

>  <Num_RotatableBonds> (673)
10

>  <Name> (673)
Cleviprex.cdx

$$$$
Rivastigmine tartrate.cdx
csChFnd80/08181710252D

 28 27  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2831    3.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  7  1  0  0  0  0
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 14 18  1  6  0  0  0
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M  END
>  <Mol_ID> (674)
674

>  <Formula> (674)
C18H28N2O8

>  <MolWeight> (674)
400.42352

>  <Item Name> (674)
Rivastigmine tartrate (Exelon)

>  <Catalog Number> (674)
S2087

>  <Synonyms> (674)
N/A

>  <Target> (674)
AChR

>  <Form> (674)
Tartrate

>  <URL> (674)
http://www.selleckchem.com/products/rivastigmine-tartrate-exelon.html

>  <CAS Number> (674)
129101-54-8

>  <ALogP> (674)
-2.099

>  <HBA_Count> (674)
4

>  <HBD_Count> (674)
2

>  <Num_RotatableBonds> (674)
8

>  <Name> (674)
Rivastigmine tartrate.cdx

$$$$
Temocapril hydrochloride.cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (675)
675

>  <Formula> (675)
C23H29ClN2O5S2

>  <MolWeight> (675)
513.06976

>  <Item Name> (675)
Temocapril HCl

>  <Catalog Number> (675)
S2099

>  <Synonyms> (675)
N/A

>  <Target> (675)
RAAS

>  <Form> (675)
Hydrochloride

>  <URL> (675)
http://www.selleckchem.com/products/temocapril-hcl.html

>  <CAS Number> (675)
110221-44-8

>  <ALogP> (675)
0.787

>  <HBA_Count> (675)
4

>  <HBD_Count> (675)
1

>  <Num_RotatableBonds> (675)
11

>  <Name> (675)
Temocapril hydrochloride.cdx

$$$$
Gabexate mesylate.cdx
csChFnd80/08181710252D

 28 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (676)
676

>  <Formula> (676)
C17H27N3O7S

>  <MolWeight> (676)
417.47718

>  <Item Name> (676)
Gabexate mesylate

>  <Catalog Number> (676)
S2101

>  <Synonyms> (676)
N/A

>  <Target> (676)
Proteasome

>  <Form> (676)
Mesylate

>  <URL> (676)
http://www.selleckchem.com/products/gabexate-mesylate.html

>  <CAS Number> (676)
56974-61-9

>  <ALogP> (676)
1.774

>  <HBA_Count> (676)
4

>  <HBD_Count> (676)
2

>  <Num_RotatableBonds> (676)
12

>  <Name> (676)
Gabexate mesylate.cdx

$$$$
Rasagiline mesylate.cdx
csChFnd80/08181710252D

 18 18  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (677)
677

>  <Formula> (677)
C13H17NO3S

>  <MolWeight> (677)
267.34398

>  <Item Name> (677)
Rasagiline mesylate

>  <Catalog Number> (677)
S2102

>  <Synonyms> (677)
N/A

>  <Target> (677)
MAO

>  <Form> (677)
Mesylate

>  <URL> (677)
http://www.selleckchem.com/products/rasagiline-mesylate.html

>  <CAS Number> (677)
161735-79-1

>  <ALogP> (677)
2.705

>  <HBA_Count> (677)
0

>  <HBD_Count> (677)
1

>  <Num_RotatableBonds> (677)
2

>  <Name> (677)
Rasagiline mesylate.cdx

$$$$
Flunixin meglumine.cdx
csChFnd80/08181710252D

 34 34  0  0  0  0  0  0  0  0999 V2000
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 22 34  1  0  0  0  0
M  END
>  <Mol_ID> (678)
678

>  <Formula> (678)
C21H28F3N3O7

>  <MolWeight> (678)
491.4581296

>  <Item Name> (678)
Flunixin meglumin

>  <Catalog Number> (678)
S2108

>  <Synonyms> (678)
N/A

>  <Target> (678)
COX

>  <Form> (678)
Meglumin

>  <URL> (678)
http://www.selleckchem.com/products/flunixin-meglumin.html

>  <CAS Number> (678)
42461-84-7

>  <ALogP> (678)
-1.676

>  <HBA_Count> (678)
2

>  <HBD_Count> (678)
7

>  <Num_RotatableBonds> (678)
10

>  <Name> (678)
Flunixin meglumine.cdx

$$$$

csChFnd80/08181710252D

 60 59  0  0  0  0  0  0  0  0999 V2000
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 39 40  1  0  0  0  0
M  END
>  <Mol_ID> (679)
679

>  <Formula> (679)
C44H76N4O10S2

>  <MolWeight> (679)
885.22504

>  <Item Name> (679)
Ibutilide fumarate

>  <Catalog Number> (679)
S2118

>  <Synonyms> (679)
N/A

>  <Target> (679)
Sodium Channel

>  <Form> (679)
Fumarate

>  <URL> (679)
http://www.selleckchem.com/products/ibutilide-fumarate.html

>  <CAS Number> (679)
122647-32-9

>  <ALogP> (679)
1.954

>  <HBA_Count> (679)
6

>  <HBD_Count> (679)
4

>  <Num_RotatableBonds> (679)
30

$$$$
ARC029(Nilvadipine).cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (680)
680

>  <Formula> (680)
C19H19N3O6

>  <MolWeight> (680)
385.37066

>  <Item Name> (680)
Nilvadipine (ARC029)

>  <Catalog Number> (680)
S2721

>  <Synonyms> (680)
N/A

>  <Target> (680)
Calcium Channel

>  <Form> (680)
Free Base

>  <URL> (680)
http://www.selleckchem.com/products/nilvadipine-arc029.html

>  <CAS Number> (680)
75530-68-6

>  <ALogP> (680)
2.087

>  <HBA_Count> (680)
4

>  <HBD_Count> (680)
1

>  <Num_RotatableBonds> (680)
7

>  <Name> (680)
ARC029(Nilvadipine).cdx

$$$$
Zaltoprofen.cdx
csChFnd80/08181710252D

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681

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Zaltoprofen

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N/A

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COX

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Free Base

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74711-43-6

>  <ALogP> (681)
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0

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Zaltoprofen.cdx

$$$$
Pazopanib.cdx
csChFnd80/08181710252D

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>  <Mol_ID> (682)
682

>  <Formula> (682)
C21H23N7O2S

>  <MolWeight> (682)
437.51802

>  <Item Name> (682)
Pazopanib

>  <Catalog Number> (682)
S3012

>  <Synonyms> (682)
N/A

>  <Target> (682)
VEGFR

>  <Form> (682)
Free Base

>  <URL> (682)
http://www.selleckchem.com/products/pazopanib.html

>  <CAS Number> (682)
444731-52-6

>  <ALogP> (682)
3.741

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5

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5

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Pazopanib.cdx

$$$$
aspirin.cdx
csChFnd80/08181710252D

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>  <Mol_ID> (683)
683

>  <Formula> (683)
C9H8O4

>  <MolWeight> (683)
180.15742

>  <Item Name> (683)
Aspirin (Acetylsalicylic acid)

>  <Catalog Number> (683)
S3017

>  <Synonyms> (683)
N/A

>  <Target> (683)
COX

>  <Form> (683)
Free Base

>  <URL> (683)
http://www.selleckchem.com/products/aspirin-acetylsalicylic-acid.html

>  <CAS Number> (683)
50-78-2

>  <ALogP> (683)
1.227

>  <HBA_Count> (683)
3

>  <HBD_Count> (683)
0

>  <Num_RotatableBonds> (683)
3

>  <Name> (683)
aspirin.cdx

$$$$
Niflumic acid.cdx
csChFnd80/08181710252D

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>  <Mol_ID> (684)
684

>  <Formula> (684)
C13H9F3N2O2

>  <MolWeight> (684)
282.2179696

>  <Item Name> (684)
Niflumic acid

>  <Catalog Number> (684)
S3018

>  <Synonyms> (684)
N/A

>  <Target> (684)
GABA Receptor

>  <Form> (684)
Free Base

>  <URL> (684)
http://www.selleckchem.com/products/niflumic-acid.html

>  <CAS Number> (684)
4394-00-7

>  <ALogP> (684)
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>  <Name> (684)
Niflumic acid.cdx

$$$$
pim inhibitor I(SMI-4a).cdx
csChFnd80/08181710252D

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>  <Mol_ID> (685)
685

>  <Formula> (685)
C11H6F3NO2S

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SMI-4a

>  <Catalog Number> (685)
S8005

>  <Synonyms> (685)
N/A

>  <Target> (685)
Pim

>  <Form> (685)
Free Base

>  <URL> (685)
http://www.selleckchem.com/products/smi-4a.html

>  <CAS Number> (685)
438190-29-5

>  <ALogP> (685)
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>  <Name> (685)
pim inhibitor I(SMI-4a).cdx

$$$$
BIX01294 3HCl.cdx
csChFnd80/08181710252D

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686

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C28H41Cl3N6O2

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BIX01294

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S8006

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N/A

>  <Target> (686)
Methyltransferase

>  <Form> (686)
Trihydrochloride

>  <URL> (686)
http://www.selleckchem.com/products/bix-01294.html

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1392399-03-9

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5.246

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1

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7

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BIX01294 3HCl.cdx

$$$$
VE-821.cdx
csChFnd80/08181710252D

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687

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VE-821

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S8007

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N/A

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ATM/ATR

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Free Base

>  <URL> (687)
http://www.selleckchem.com/products/ve-821.html

>  <CAS Number> (687)
1232410-49-9

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2

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4

>  <Name> (687)
VE-821.cdx

$$$$
AGENERASE (amprenavir).cdx
csChFnd80/08181710252D

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688

>  <Formula> (688)
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>  <Item Name> (688)
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>  <Catalog Number> (688)
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>  <Synonyms> (688)
Agenerase

>  <Target> (688)
HIV Protease

>  <Form> (688)
Free Base

>  <URL> (688)
http://www.selleckchem.com/products/Amprenavir-(Agenerase).html

>  <CAS Number> (688)
161814-49-9

>  <ALogP> (688)
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>  <Name> (688)
AGENERASE (amprenavir).cdx

$$$$
PREZISTA (darunavir ethanolate).cdx
csChFnd80/08181710252D

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    3.4958    2.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0171    1.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6187    2.8219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0976    2.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3984    1.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1145    2.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5131    2.6155    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
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  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  3  0  0  0  0
M  END
>  <Mol_ID> (693)
693

>  <Formula> (693)
C10H9NO2S

>  <MolWeight> (693)
207.24896

>  <Item Name> (693)
BAY 11-7082 (BAY 11-7821)

>  <Catalog Number> (693)
S2913

>  <Synonyms> (693)
N/A

>  <Target> (693)
I¦ÊB/IKK

>  <Form> (693)
Free Base

>  <URL> (693)
http://www.selleckchem.com/products/bay-11-7082-bay-11-7821.html

>  <CAS Number> (693)
19542-67-7

>  <ALogP> (693)
1.721

>  <HBA_Count> (693)
2

>  <HBD_Count> (693)
0

>  <Num_RotatableBonds> (693)
2

>  <Name> (693)
BAY 11-7082.cdx

$$$$
Apoptosis Activator II.cdx
csChFnd80/08181710252D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.7641    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1641    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2604    3.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8880    5.7501    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6127    3.0455    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
  1  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  7 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  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
 16 19  1  0  0  0  0
 15 20  1  0  0  0  0
M  END
>  <Mol_ID> (694)
694

>  <Formula> (694)
C15H9Cl2NO2

>  <MolWeight> (694)
306.14346

>  <Item Name> (694)
Apoptosis Activator 2

>  <Catalog Number> (694)
S2927

>  <Synonyms> (694)
N/A

>  <Target> (694)
Caspase

>  <Form> (694)
Free Base

>  <URL> (694)
http://www.selleckchem.com/products/apoptosis-activator-2.html

>  <CAS Number> (694)
79183-19-0

>  <ALogP> (694)
3.788

>  <HBA_Count> (694)
2

>  <HBD_Count> (694)
0

>  <Num_RotatableBonds> (694)
2

>  <Name> (694)
Apoptosis Activator II.cdx

$$$$
GNF-2.cdx
csChFnd80/08181710252D

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.0927    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3927    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    4.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5879    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7854    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4854    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8854    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8854    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4854    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9854    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6830    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3830    6.0538    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.4748    5.5389    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.8912    4.1438    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
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  3 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
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 16 17  1  0  0  0  0
 17 18  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
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Mol_ID> (695)
695

>  <Formula> (695)
C18H13F3N4O2

>  <MolWeight> (695)
374.3166296

>  <Item Name> (695)
GNF-2

>  <Catalog Number> (695)
S2899

>  <Synonyms> (695)
N/A

>  <Target> (695)
Bcr-Abl

>  <Form> (695)
Free Base

>  <URL> (695)
http://www.selleckchem.com/products/gnf-2.html

>  <CAS Number> (695)
778270-11-4

>  <ALogP> (695)
5.209

>  <HBA_Count> (695)
4

>  <HBD_Count> (695)
2

>  <Num_RotatableBonds> (695)
6

>  <Name> (695)
GNF-2.cdx

$$$$
PQ 401.cdx
csChFnd80/08181710252D

 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
    4.8505    6.2880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6423    4.1953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    0.0002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8517    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6423    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269    2.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154    2.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0020    2.1054    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
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
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 12 13  2  0  0  0  0
 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
 19 20  1  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> (696)
696

>  <Formula> (696)
C18H16ClN3O2

>  <MolWeight> (696)
341.79154

>  <Item Name> (696)
PQ 401

>  <Catalog Number> (696)
S8003

>  <Synonyms> (696)
N/A

>  <Target> (696)
IGF-1R

>  <Form> (696)
Free Base

>  <URL> (696)
http://www.selleckchem.com/products/pq-401.html

>  <CAS Number> (696)
196868-63-0

>  <ALogP> (696)
3.639

>  <HBA_Count> (696)
3

>  <HBD_Count> (696)
2

>  <Num_RotatableBonds> (696)
3

>  <Name> (696)
PQ 401.cdx

$$$$
Tenovin-1.cdx
csChFnd80/08181710252D

 26 27  0  0  0  0  0  0  0  0999 V2000
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    2.4291    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1412    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    5.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5703    6.3097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7828    5.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9952    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7828    4.2098    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
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  5 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 15  1  0  0  0  0
 11 16  2  0  0  0  0
 13 17  2  0  0  0  0
 15 18  2  0  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 15  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
>  <Mol_ID> (697)
697

>  <Formula> (697)
C20H23N3O2S

>  <MolWeight> (697)
369.48052

>  <Item Name> (697)
Tenovin-1

>  <Catalog Number> (697)
S8000

>  <Synonyms> (697)
N/A

>  <Target> (697)
p53

>  <Form> (697)
Free Base

>  <URL> (697)
http://www.selleckchem.com/products/tenovin-1.html

>  <CAS Number> (697)
380315-80-0

>  <ALogP> (697)
4.287

>  <HBA_Count> (697)
2

>  <HBD_Count> (697)
3

>  <Num_RotatableBonds> (697)
6

>  <Name> (697)
Tenovin-1.cdx

$$$$
Pifithrin-¦Á.cdx
csChFnd80/08181710252D

 21 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9646    6.7253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3852    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8059    2.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3223    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  1  0  0  0  0
  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
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 13 15  2  0  0  0  0
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 18 19  2  0  0  0  0
 19 13  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (698)
698

>  <Formula> (698)
C16H19BrN2OS

>  <MolWeight> (698)
367.30386

>  <Item Name> (698)
Pifithrin-¦Á (PFT¦Á) HBr

>  <Catalog Number> (698)
S2929

>  <Synonyms> (698)
N/A

>  <Target> (698)
p53

>  <Form> (698)
HBr

>  <URL> (698)
http://www.selleckchem.com/products/pifithrin-alpha.html

>  <CAS Number> (698)
63208-82-2

>  <ALogP> (698)
3.993

>  <HBA_Count> (698)
1

>  <HBD_Count> (698)
0

>  <Num_RotatableBonds> (698)
3

>  <Name> (698)
Pifithrin-¦Á.cdx

$$$$
CGS-21680 hydrochloride.cdx
csChFnd80/08181710252D

 37 39  0  0  0  0  0  0  0  0999 V2000
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 11  9  1  1  0  0  0
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 14 35  1  6  0  0  0
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M  END
>  <Mol_ID> (699)
699

>  <Formula> (699)
C23H30ClN7O6

>  <MolWeight> (699)
535.9806

>  <Item Name> (699)
CGS 21680 HCl

>  <Catalog Number> (699)
S2153

>  <Synonyms> (699)
N/A

>  <Target> (699)
5-alpha Reductase

>  <Form> (699)
Hydrochloride

>  <URL> (699)
http://www.selleckchem.com/products/CGS-21680-hydrochloride.html

>  <CAS Number> (699)
124431-80-7

>  <ALogP> (699)
0.911

>  <HBA_Count> (699)
6

>  <HBD_Count> (699)
5

>  <Num_RotatableBonds> (699)
10

>  <Name> (699)
CGS-21680 hydrochloride.cdx

$$$$
Epiandrosterone.cdx
csChFnd80/08181710252D

 25 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (700)
700

>  <Formula> (700)
C19H30O2

>  <MolWeight> (700)
290.4403

>  <Item Name> (700)
Epiandrosterone (3¦Â-androsterone)

>  <Catalog Number> (700)
S2832

>  <Synonyms> (700)
N/A

>  <Target> (700)
Estrogen/progestogen Receptor

>  <Form> (700)
Free Base

>  <URL> (700)
http://www.selleckchem.com/products/epiandrosterone-3beta-androsterone.html

>  <CAS Number> (700)
481-29-8

>  <ALogP> (700)
3.588

>  <HBA_Count> (700)
1

>  <HBD_Count> (700)
1

>  <Num_RotatableBonds> (700)
0

>  <Name> (700)
Epiandrosterone.cdx

$$$$
Arecoline hydrobromide.cdx
csChFnd80/08181710252D

 12 11  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (701)
701

>  <Formula> (701)
C8H14BrNO2

>  <MolWeight> (701)
236.10626

>  <Item Name> (701)
Arecoline HBr

>  <Catalog Number> (701)
S2614

>  <Synonyms> (701)
N/A

>  <Target> (701)
AChR

>  <Form> (701)
HBr

>  <URL> (701)
http://www.selleckchem.com/products/arecoline.html

>  <CAS Number> (701)
300-08-3

>  <ALogP> (701)
1.234

>  <HBA_Count> (701)
2

>  <HBD_Count> (701)
0

>  <Num_RotatableBonds> (701)
2

>  <Name> (701)
Arecoline hydrobromide.cdx

$$$$
AG 18.cdx
csChFnd80/08181710252D

 14 14  0  0  0  0  0  0  0  0999 V2000
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 10 14  1  0  0  0  0
M  END
>  <Mol_ID> (702)
702

>  <Formula> (702)
C10H6N2O2

>  <MolWeight> (702)
186.16684

>  <Item Name> (702)
AG 18 (Tyrphostin 23)

>  <Catalog Number> (702)
S8009

>  <Synonyms> (702)
RG-50810

>  <Target> (702)
EGFR

>  <Form> (702)
Free Base

>  <URL> (702)
http://www.selleckchem.com/products/ag-18-tyrphostin-23.html

>  <CAS Number> (702)
118409-57-7

>  <ALogP> (702)
1.531

>  <HBA_Count> (702)
0

>  <HBD_Count> (702)
2

>  <Num_RotatableBonds> (702)
1

>  <Name> (702)
AG 18.cdx

$$$$
OSI-906.cdx
csChFnd80/08181710252D

 32 37  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (703)
703

>  <Formula> (703)
C26H23N5O

>  <MolWeight> (703)
421.49372

>  <Item Name> (703)
OSI-906 (Linsitinib)

>  <Catalog Number> (703)
S1091

>  <Synonyms> (703)
N/A

>  <Target> (703)
IGF-1R

>  <Form> (703)
Free Base

>  <URL> (703)
http://www.selleckchem.com/products/OSI-906.html

>  <CAS Number> (703)
867160-71-2

>  <ALogP> (703)
3.757

>  <HBA_Count> (703)
3

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1

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3

>  <Name> (703)
OSI-906.cdx

$$$$
aicar.cdx
csChFnd80/08181710252D

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>  <Mol_ID> (704)
704

>  <Formula> (704)
C9H14N4O5

>  <MolWeight> (704)
258.23126

>  <Item Name> (704)
AICAR (Acadesine)

>  <Catalog Number> (704)
S1802

>  <Synonyms> (704)
AICAR, AICA-riboside

>  <Target> (704)
AMPK

>  <Form> (704)
Free Base

>  <URL> (704)
http://www.selleckchem.com/products/Acadesine.html

>  <CAS Number> (704)
2627-69-2

>  <ALogP> (704)
-2.913

>  <HBA_Count> (704)
3

>  <HBD_Count> (704)
5

>  <Num_RotatableBonds> (704)
3

>  <Name> (704)
aicar.cdx

$$$$

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>  <Mol_ID> (705)
705

>  <Formula> (705)
C24H22F3N5O5

>  <MolWeight> (705)
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>  <Item Name> (705)
CEP-32496

>  <Catalog Number> (705)
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N/A

>  <Target> (705)
Raf

>  <Form> (705)
Free Base

>  <URL> (705)
http://www.selleckchem.com/products/cep-32496.html

>  <CAS Number> (705)
1188910-76-0

>  <ALogP> (705)
5.288

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8

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2

>  <Num_RotatableBonds> (705)
8

$$$$
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M  END
>  <Mol_ID> (706)
706

>  <Formula> (706)
C40H53N7O5S2

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>  <Item Name> (706)
Cobicistat (GS-9350)

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S2900

>  <Synonyms> (706)
N/A

>  <Target> (706)
P450 (e.g. CYP17)

>  <Form> (706)
Free Base

>  <URL> (706)
http://www.selleckchem.com/products/cobicistat-gs-9350.html

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1004316-88-4

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4.765

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7

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Cobicistat (GS-9350).cdx

$$$$
GW 5074.cdx
csChFnd80/08181710252D

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707

>  <Formula> (707)
C15H8Br2INO2

>  <MolWeight> (707)
520.94199

>  <Item Name> (707)
GW5074

>  <Catalog Number> (707)
S2872

>  <Synonyms> (707)
N/A

>  <Target> (707)
Raf

>  <Form> (707)
Free Base

>  <URL> (707)
http://www.selleckchem.com/products/gw5074.html

>  <CAS Number> (707)
220904-83-6

>  <ALogP> (707)
4.564

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1

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>  <Name> (707)
GW 5074.cdx

$$$$
GW 9508.cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (708)
708

>  <Formula> (708)
C22H21NO3

>  <MolWeight> (708)
347.40704

>  <Item Name> (708)
GW9508

>  <Catalog Number> (708)
S8014

>  <Synonyms> (708)
N/A

>  <Target> (708)
GPR

>  <Form> (708)
Free Base

>  <URL> (708)
http://www.selleckchem.com/products/gw9508.html

>  <CAS Number> (708)
885101-89-3

>  <ALogP> (708)
4.903

>  <HBA_Count> (708)
2

>  <HBD_Count> (708)
1

>  <Num_RotatableBonds> (708)
8

>  <Name> (708)
GW 9508.cdx

$$$$
TAK-438.cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (709)
709

>  <Formula> (709)
C21H20FN3O6S

>  <MolWeight> (709)
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>  <Item Name> (709)
Vonoprazan Fumarate (TAK-438)

>  <Catalog Number> (709)
S8016

>  <Synonyms> (709)
N/A

>  <Target> (709)
Potassium Channel

>  <Form> (709)
Fumarate

>  <URL> (709)
http://www.selleckchem.com/products/tak-438.html

>  <CAS Number> (709)
1260141-27-2

>  <ALogP> (709)
0.017

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5

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1

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>  <Name> (709)
TAK-438.cdx

$$$$
Pergolide mesylate salt.cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (710)
710

>  <Formula> (710)
C20H30N2O3S2

>  <MolWeight> (710)
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>  <Item Name> (710)
Pergolide mesylate

>  <Catalog Number> (710)
S4000

>  <Synonyms> (710)
N/A

>  <Target> (710)
Dopamine Receptor

>  <Form> (710)
Mesylate

>  <URL> (710)
http://www.selleckchem.com/products/Pergolide-mesylate.html

>  <CAS Number> (710)
66104-23-2

>  <ALogP> (710)
3.696

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0

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1

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4

>  <Name> (710)
Pergolide mesylate salt.cdx

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AP26113.cdx
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M  END
>  <Mol_ID> (715)
715

>  <Formula> (715)
C16H14N2O2

>  <MolWeight> (715)
266.29456

>  <Item Name> (715)
Tyrphostin AG 1296 (AG 1296)

>  <Catalog Number> (715)
S8024

>  <Synonyms> (715)
N/A

>  <Target> (715)
PDGFR

>  <Form> (715)
Free Base

>  <URL> (715)
http://www.selleckchem.com/products/tyrphostin-ag-1296-ag-1296.html

>  <CAS Number> (715)
146535-11-7

>  <ALogP> (715)
3.208

>  <HBA_Count> (715)
4

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0

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3

>  <Name> (715)
AG-1296.cdx

$$$$
flt-3 inhibitor I(TCS 359).cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (716)
716

>  <Formula> (716)
C18H20N2O4S

>  <MolWeight> (716)
360.4274

>  <Item Name> (716)
TCS 359

>  <Catalog Number> (716)
S8023

>  <Synonyms> (716)
N/A

>  <Target> (716)
FLT3

>  <Form> (716)
Free Base

>  <URL> (716)
http://www.selleckchem.com/products/tcs-359.html

>  <CAS Number> (716)
301305-73-7

>  <ALogP> (716)
2.753

>  <HBA_Count> (716)
4

>  <HBD_Count> (716)
2

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5

>  <Name> (716)
flt-3 inhibitor I(TCS 359).cdx

$$$$
Cabozantinib£¨XL-184) malate.cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (717)
717

>  <Formula> (717)
C32H30FN3O10

>  <MolWeight> (717)
635.5931032

>  <Item Name> (717)
Cabozantinib malate

>  <Catalog Number> (717)
S4001

>  <Synonyms> (717)
N/A

>  <Target> (717)
VEGFR

>  <Form> (717)
Malate

>  <URL> (717)
http://www.selleckchem.com/products/cabozantinib-malate.html

>  <CAS Number> (717)
1140909-48-3

>  <ALogP> (717)
3.331

>  <HBA_Count> (717)
8

>  <HBD_Count> (717)
3

>  <Num_RotatableBonds> (717)
11

>  <Name> (717)
Cabozantinib£¨XL-184) malate.cdx

$$$$
PF-04708671.cdx
csChFnd80/08181710252D

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>  <Mol_ID> (718)
718

>  <Formula> (718)
C19H21F3N6

>  <MolWeight> (718)
390.4054496

>  <Item Name> (718)
PF-4708671

>  <Catalog Number> (718)
S2163

>  <Synonyms> (718)
PF-04708671

>  <Target> (718)
S6 Kinase

>  <Form> (718)
Free Base

>  <URL> (718)
http://www.selleckchem.com/products/pf-4708671.html

>  <CAS Number> (718)
1255517-76-0

>  <ALogP> (718)
3.886

>  <HBA_Count> (718)
3

>  <HBD_Count> (718)
1

>  <Num_RotatableBonds> (718)
5

>  <Name> (718)
PF-04708671.cdx

$$$$
PF-04981517.cdx
csChFnd80/08181710252D

 34 39  0  0  0  0  0  0  0  0999 V2000
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C26H32N8

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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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PF-04981517.cdx

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csChFnd80/08181710252D

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720

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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
csChFnd80/08181710252D

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721

>  <Formula> (721)
C30H35ClN2O3

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>  <Item Name> (721)
Bazedoxifene HCl

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>  <Synonyms> (721)
PF-05208749 HCl

>  <Target> (721)
Estrogen/progestin receptor

>  <Form> (721)
Hydrochloride

>  <URL> (721)
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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PF-06405761

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1403764-72-6

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>  <Name> (722)
PF-06405761.cdx

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csChFnd80/08181710252D

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COX

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Mirabegron.cdx
csChFnd80/08181710252D

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csChFnd80/08181710252D

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Avanafil

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S4019

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N/A

>  <Target> (731)
PDE

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Free Base

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330784-47-9

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Avanafil.cdx

$$$$
N-Methyl-D-aspartic acid£¨NMDA£©.cdx
csChFnd80/08181710252D

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>  <Mol_ID> (732)
732

>  <Formula> (732)
C5H9NO4

>  <MolWeight> (732)
147.12926

>  <Item Name> (732)
NMDA (N-Methyl-D-aspartic acid)

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S7072

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N/A

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GluR

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Free Base

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procaine hydrochloride.cdx
csChFnd80/08181710252D

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733

>  <Formula> (733)
C13H21ClN2O2

>  <MolWeight> (733)
272.77104

>  <Item Name> (733)
Procaine (Novocaine) HCl

>  <Catalog Number> (733)
S4023

>  <Synonyms> (733)
N/A

>  <Target> (733)
Sodium Channel

>  <Form> (733)
HCl

>  <URL> (733)
http://www.selleckchem.com/products/procaine-novocaine-hcl.html

>  <CAS Number> (733)
51-05-8

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procaine hydrochloride.cdx

$$$$
Tolcapone.cdx
csChFnd80/08181710252D

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734

>  <Formula> (734)
C14H11NO5

>  <MolWeight> (734)
273.24084

>  <Item Name> (734)
Tolcapone

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S4021

>  <Synonyms> (734)
N/A

>  <Target> (734)
Transferase

>  <Form> (734)
Free Base

>  <URL> (734)
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134308-13-7

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Tolcapone.cdx

$$$$
JNK-IN-8.cdx
csChFnd80/08181710252D

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>  <Mol_ID> (735)
735

>  <Formula> (735)
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S4901

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Free Base

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Free Base

>  <URL> (735)
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$$$$
methazolamide.cdx
csChFnd80/08181710252D

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Methazolamide

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N/A

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Carbonic Anhydrase

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Free Base

>  <URL> (736)
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554-57-4

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methazolamide.cdx

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QNZ.cdx
csChFnd80/08181710252D

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COX

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741

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>  <Item Name> (741)
Venetoclax (ABT-199, GDC-0199)

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S8048

>  <Synonyms> (741)
N/A

>  <Target> (741)
Bcl-2

>  <Form> (741)
Free Base

>  <URL> (741)
http://www.selleckchem.com/products/abt-199.html

>  <CAS Number> (741)
1257044-40-8

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7.94

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6

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13

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ABT-199.cdx

$$$$
IWR-1(endo-IWR 1).cdx
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>  <Mol_ID> (742)
742

>  <Formula> (742)
C26H21N3O3

>  <MolWeight> (742)
423.46324

>  <Item Name> (742)
IWR-1-endo

>  <Catalog Number> (742)
S7086

>  <Synonyms> (742)
IWR-1

>  <Target> (742)
Wnt/beta-catenin

>  <Form> (742)
Free Base

>  <URL> (742)
http://www.selleckchem.com/products/iwr-1-endo.html

>  <CAS Number> (742)
1127442-82-3

>  <ALogP> (742)
3.075

>  <HBA_Count> (742)
4

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1

>  <Num_RotatableBonds> (742)
3

>  <Name> (742)
IWR-1(endo-IWR 1).cdx

$$$$
EPZ-5676.cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (743)
743

>  <Formula> (743)
C30H42N8O3

>  <MolWeight> (743)
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>  <Item Name> (743)
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>  <Synonyms> (743)
N/A

>  <Target> (743)
Methyltransferase

>  <Form> (743)
Free Base

>  <URL> (743)
http://www.selleckchem.com/products/epz-5676.html

>  <CAS Number> (743)
1380288-87-8

>  <ALogP> (743)
3.567

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5

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4

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>  <Name> (743)
EPZ-5676.cdx

$$$$
Apremilast (CC-10004).cdx
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$$$$
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    5.8926    0.0165    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
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  3  4  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  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
  7 12  2  0  0  0  0
 13 14  2  0  0  0  0
 15  8  2  0  0  0  0
  8  7  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (748)
748

>  <Formula> (748)
C13H17ClN2

>  <MolWeight> (748)
236.74048

>  <Item Name> (748)
Tetrahydrozoline HCl

>  <Catalog Number> (748)
S4043

>  <Synonyms> (748)
N/A

>  <Target> (748)
Adrenergic Receptor

>  <Form> (748)
hydrochloride

>  <URL> (748)
http://www.selleckchem.com/products/tetrahydrozoline-hcl.html

>  <CAS Number> (748)
522-48-5

>  <ALogP> (748)
2.567

>  <HBA_Count> (748)
1

>  <HBD_Count> (748)
1

>  <Num_RotatableBonds> (748)
1

>  <Name> (748)
Tetrahydrozoline hydrochloride.cdx

$$$$
Dibucaine HCL.cdx
csChFnd80/08181710252D

 26 26  0  0  0  0  0  0  0  0999 V2000
    2.4324    5.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6486    4.5970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2238    4.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8572    5.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6562    3.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6335    7.3969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2086    7.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0076    5.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8724    2.5036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4476    2.4905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0583    7.4101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0810    3.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    6.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2972    2.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4831    7.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5059    3.2232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    6.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4983    4.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7221    2.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
  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  1  0  0  0  0
  6 12  2  0  0  0  0
  7 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 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> (749)
749

>  <Formula> (749)
C20H30ClN3O2

>  <MolWeight> (749)
379.9241

>  <Item Name> (749)
Dibucaine (Cinchocaine) HCl

>  <Catalog Number> (749)
S4038

>  <Synonyms> (749)
N/A

>  <Target> (749)
Sodium Channel

>  <Form> (749)
hydrochloride

>  <URL> (749)
http://www.selleckchem.com/products/dibucaine-cinchocaine-hcl.html

>  <CAS Number> (749)
61-12-1

>  <ALogP> (749)
4.294

>  <HBA_Count> (749)
3

>  <HBD_Count> (749)
1

>  <Num_RotatableBonds> (749)
10

>  <Name> (749)
Dibucaine HCL.cdx

$$$$
Diphemanil methylsulfate.cdx
csChFnd80/08181710252D

 27 28  0  0  0  0  0  0  0  0999 V2000
    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
    5.1789    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1789    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6037    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6037    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8162    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1789    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9664    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1789    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8162    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0286    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9664    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7540    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3913    7.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.0286    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7540    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4914    8.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2912    8.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3434    6.0237    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3534    5.0338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3545    7.0126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3344    5.0327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3333    7.0137    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3973    0.0000 C   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  6  1  0  0  0  0
  2  5  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
M  CFW   0 B_NG_STER 2
M  END
>  <Mol_ID> (750)
750

>  <Formula> (750)
C21H27NO4S

>  <MolWeight> (750)
389.50838

>  <Item Name> (750)
Diphemanil Methylsulfate

>  <Catalog Number> (750)
S4034

>  <Synonyms> (750)
N/A

>  <Target> (750)
AChR

>  <Form> (750)
Methylsulfate

>  <URL> (750)
http://www.selleckchem.com/products/diphemanil-methylsulfate.html

>  <CAS Number> (750)
62-97-5

>  <ALogP> (750)
0.038

>  <HBA_Count> (750)
1

>  <HBD_Count> (750)
0

>  <Num_RotatableBonds> (750)
3

>  <Name> (750)
Diphemanil methylsulfate.cdx

$$$$
(+)-JQ1.cdx
csChFnd80/08181710252D

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.9352    9.3659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3657    8.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4126    7.1451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6212    7.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3320    9.2213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2023    5.7626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5545    4.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3467    6.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9213    7.2634    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    7.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9343    5.1715    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6266    9.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9446    7.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  2  0  0  0  0
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  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  2 11  1  0  0  0  0
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 13 14  2  0  0  0  0
 14  7  1  0  0  0  0
 13 15  1  0  0  0  0
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 26 28  1  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
 10 24  1  6  0  0  0
M  END
>  <Mol_ID> (751)
751

>  <Formula> (751)
C23H25ClN4O2S

>  <MolWeight> (751)
456.9882

>  <Item Name> (751)
(+)-JQ1

>  <Catalog Number> (751)
S7110

>  <Synonyms> (751)
N/A

>  <Target> (751)
BET

>  <Form> (751)
Free Base

>  <URL> (751)
http://www.selleckchem.com/products/jq1.html

>  <CAS Number> (751)
1268524-70-4

>  <ALogP> (751)
4.953

>  <HBA_Count> (751)
5

>  <HBD_Count> (751)
0

>  <Num_RotatableBonds> (751)
5

>  <Name> (751)
(+)-JQ1.cdx

$$$$
Desvenlafaxine.cdx
csChFnd80/08181710252D

 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
    6.0619    2.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9534    1.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3335    1.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9266    3.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
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 17 18  2  0  0  0  0
 18 10  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (752)
752

>  <Formula> (752)
C16H25NO2

>  <MolWeight> (752)
263.3752

>  <Item Name> (752)
Desvenlafaxine

>  <Catalog Number> (752)
S4113

>  <Synonyms> (752)
O-desmethylvenlafaxine

>  <Target> (752)
5-HT Receptor

>  <Form> (752)
Free Base

>  <URL> (752)
http://www.selleckchem.com/products/desvenlafaxine.html

>  <CAS Number> (752)
93413-62-8

>  <ALogP> (752)
2.796

>  <HBA_Count> (752)
0

>  <HBD_Count> (752)
1

>  <Num_RotatableBonds> (752)
4

>  <Name> (752)
Desvenlafaxine.cdx

$$$$
Desvenlafaxine succinate.cdx
csChFnd80/08181710252D

 27 27  0  0  0  0  0  0  0  0999 V2000
    6.5655    8.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (753)
753

>  <Formula> (753)
C20H31NO6

>  <MolWeight> (753)
381.46324

>  <Item Name> (753)
Desvenlafaxine Succinate

>  <Catalog Number> (753)
S4112

>  <Synonyms> (753)
N/A

>  <Target> (753)
5-HT Receptor

>  <Form> (753)
Succinate

>  <URL> (753)
http://www.selleckchem.com/products/desvenlafaxine-succinate.html

>  <CAS Number> (753)
386750-22-7

>  <ALogP> (753)
-0.598

>  <HBA_Count> (753)
2

>  <HBD_Count> (753)
1

>  <Num_RotatableBonds> (753)
7

>  <Name> (753)
Desvenlafaxine succinate.cdx

$$$$
Estradiol benzoate.cdx
csChFnd80/08181710252D

 31 35  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> (754)
754

>  <Formula> (754)
C25H28O3

>  <MolWeight> (754)
376.48802

>  <Item Name> (754)
Estradiol Benzoate

>  <Catalog Number> (754)
S4110

>  <Synonyms> (754)
N/A

>  <Target> (754)
Estrogen/progestogen Receptor

>  <Form> (754)
Free Base

>  <URL> (754)
http://www.selleckchem.com/products/estradiol-benzoate.html

>  <CAS Number> (754)
50-50-0

>  <ALogP> (754)
5.512

>  <HBA_Count> (754)
2

>  <HBD_Count> (754)
1

>  <Num_RotatableBonds> (754)
3

>  <Name> (754)
Estradiol benzoate.cdx

$$$$
lorcaserin hydrochloride.cdx
csChFnd80/08181710252D

 14 14  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1204    4.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5555    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6094    3.5061    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (755)
755

>  <Formula> (755)
C11H15Cl2N

>  <MolWeight> (755)
232.1495

>  <Item Name> (755)
Lorcaserin HCl

>  <Catalog Number> (755)
S4109

>  <Synonyms> (755)
APD-356

>  <Target> (755)
5-HT Receptor

>  <Form> (755)
Hydrochloride

>  <URL> (755)
http://www.selleckchem.com/products/lorcaserin-hcl.html

>  <CAS Number> (755)
846589-98-8

>  <ALogP> (755)
3.129

>  <HBA_Count> (755)
0

>  <HBD_Count> (755)
1

>  <Num_RotatableBonds> (755)
0

>  <Name> (755)
lorcaserin hydrochloride.cdx

$$$$
GSK J4 HCL.cdx
csChFnd80/08181710252D

 32 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (756)
756

>  <Formula> (756)
C24H28ClN5O2

>  <MolWeight> (756)
453.96442

>  <Item Name> (756)
GSK J4 HCl

>  <Catalog Number> (756)
S7070

>  <Synonyms> (756)
N/A

>  <Target> (756)
Histone Demethylase

>  <Form> (756)
Hydrochloride

>  <URL> (756)
http://www.selleckchem.com/products/gsk-j4-hcl.html

>  <CAS Number> (756)
1373423-53-0(free base)

>  <ALogP> (756)
4.663

>  <HBA_Count> (756)
5

>  <HBD_Count> (756)
1

>  <Num_RotatableBonds> (756)
8

>  <Name> (756)
GSK J4 HCL.cdx

$$$$
STATTIC.cdx
csChFnd80/08181710252D

 14 15  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (757)
757

>  <Formula> (757)
C8H5NO4S

>  <MolWeight> (757)
211.1946

>  <Item Name> (757)
Stattic

>  <Catalog Number> (757)
S7024

>  <Synonyms> (757)
N/A

>  <Target> (757)
STAT

>  <Form> (757)
Free Base

>  <URL> (757)
http://www.selleckchem.com/products/stattic.html

>  <CAS Number> (757)
19983-44-9

>  <ALogP> (757)
0.939

>  <HBA_Count> (757)
2

>  <HBD_Count> (757)
0

>  <Num_RotatableBonds> (757)
1

>  <Name> (757)
STATTIC.cdx

$$$$
Tariquidar.cdx
csChFnd80/08181710252D

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758

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Tariquidar

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S8028

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P-gp

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Free Base

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206873-63-4

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Tariquidar.cdx

$$$$
WY 14643.cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (759)
759

>  <Formula> (759)
C14H14ClN3O2S

>  <MolWeight> (759)
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>  <Item Name> (759)
WY 14643 (Pirinixic Acid)

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S8029

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N/A

>  <Target> (759)
PPAR

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Free Base

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50892-23-4

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WY 14643.cdx

$$$$
Tubastatin A hydrochloride.cdx
csChFnd80/08181710252D

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>  <Mol_ID> (760)
760

>  <Formula> (760)
C20H21N3O2

>  <MolWeight> (760)
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>  <Item Name> (760)
Tubastatin A

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S8049

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>  <Target> (760)
HDAC

>  <Form> (760)
Free Base

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1252003-15-8

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>  <Name> (760)
Tubastatin A hydrochloride.cdx

$$$$
Aminosalicylate sodium.cdx
csChFnd80/08181710252D

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>  <Mol_ID> (761)
761

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Sodium 4-Aminosalicylate

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S4073

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PAS Sodium

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NF-¦ÊB

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Sodium Salt

>  <URL> (761)
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133-10-8

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Aminosalicylate sodium.cdx

$$$$

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    0.3369    8.9205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4181    5.7555    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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 11  7  1  0  0  0  0
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M  END
>  <Mol_ID> (762)
762

>  <Formula> (762)
C16H14N2O3S

>  <MolWeight> (762)
314.35896

>  <Item Name> (762)
Valdecoxib

>  <Catalog Number> (762)
S4049

>  <Synonyms> (762)
SC-65872, YM-974

>  <Target> (762)
COX

>  <Form> (762)
Free Base

>  <URL> (762)
http://www.selleckchem.com/products/valdecoxib.html

>  <CAS Number> (762)
181695-72-7

>  <ALogP> (762)
2.6

>  <HBA_Count> (762)
4

>  <HBD_Count> (762)
1

>  <Num_RotatableBonds> (762)
3

$$$$
Decamethonium bromide.cdx
csChFnd80/08181710252D

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    1.2124    1.0725    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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    9.6995    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6493    2.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4491    2.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9137    2.9164    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
   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
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  1  5  1  0  0  0  0
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 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Mol_ID> (763)
763

>  <Formula> (763)
C16H38Br2N2

>  <MolWeight> (763)
418.29432

>  <Item Name> (763)
Decamethonium Bromide

>  <Catalog Number> (763)
S4072

>  <Synonyms> (763)
Syncurine

>  <Target> (763)
AChR

>  <Form> (763)
Bromide

>  <URL> (763)
http://www.selleckchem.com/products/decamethonium-bromide.html

>  <CAS Number> (763)
541-22-0

>  <ALogP> (763)
-3.707

>  <HBA_Count> (763)
0

>  <HBD_Count> (763)
0

>  <Num_RotatableBonds> (763)
11

>  <Name> (763)
Decamethonium bromide.cdx

$$$$
Estradiol cypionate.cdx
csChFnd80/08181710252D

 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
    1.2060    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8433    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   13.0783    7.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3853    7.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3121    8.9438    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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  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
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 14 10  1  0  0  0  0
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 17 12  1  0  0  0  0
 17 18  1  1  0  0  0
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  2 23  1  0  0  0  0
 18 24  1  0  0  0  0
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 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 28  1  0  0  0  0
M  END
>  <Mol_ID> (764)
764

>  <Formula> (764)
C26H36O3

>  <MolWeight> (764)
396.56224

>  <Item Name> (764)
Estradiol Cypionate

>  <Catalog Number> (764)
S4046

>  <Synonyms> (764)
N/A

>  <Target> (764)
Estrogen/progestogen Receptor

>  <Form> (764)
Free Base

>  <URL> (764)
http://www.selleckchem.com/products/estradiol-cypionate.html

>  <CAS Number> (764)
313-06-4

>  <ALogP> (764)
6.589

>  <HBA_Count> (764)
2

>  <HBD_Count> (764)
1

>  <Num_RotatableBonds> (764)
5

>  <Name> (764)
Estradiol cypionate.cdx

$$$$
Mefenamic acid.cdx
csChFnd80/08181710252D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    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
    2.4249    2.1000    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 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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M  END
>  <Mol_ID> (765)
765

>  <Formula> (765)
C15H15NO2

>  <MolWeight> (765)
241.2851

>  <Item Name> (765)
Mefenamic Acid

>  <Catalog Number> (765)
S4078

>  <Synonyms> (765)
N/A

>  <Target> (765)
COX

>  <Form> (765)
Free Base

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

>  <CAS Number> (765)
61-68-7

>  <ALogP> (765)
3.982

>  <HBA_Count> (765)
1

>  <HBD_Count> (765)
1

>  <Num_RotatableBonds> (765)
3

>  <Name> (765)
Mefenamic acid.cdx

$$$$
Propranolol HCl.cdx
csChFnd80/08181710252D

 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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M  END
>  <Mol_ID> (766)
766

>  <Formula> (766)
C16H22ClNO2

>  <MolWeight> (766)
295.80438

>  <Item Name> (766)
Propranolol HCl

>  <Catalog Number> (766)
S4076

>  <Synonyms> (766)
N/A

>  <Target> (766)
Adrenergic Receptor

>  <Form> (766)
Hydrochloride

>  <URL> (766)
http://www.selleckchem.com/products/propranolol-hcl.html

>  <CAS Number> (766)
318-98-9

>  <ALogP> (766)
2.922

>  <HBA_Count> (766)
1

>  <HBD_Count> (766)
2

>  <Num_RotatableBonds> (766)
6

>  <Name> (766)
Propranolol HCl.cdx

$$$$
Escitalopram oxalate.cdx
csChFnd80/08181710252D

 30 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (767)
767

>  <Formula> (767)
C22H23FN2O5

>  <MolWeight> (767)
414.4268232

>  <Item Name> (767)
Escitalopram Oxalate

>  <Catalog Number> (767)
S4064

>  <Synonyms> (767)
S-(+)-Citalopram Oxalate

>  <Target> (767)
5-HT Receptor

>  <Form> (767)
Oxalate

>  <URL> (767)
http://www.selleckchem.com/products/escitalopram-oxalate.html

>  <CAS Number> (767)
219861-08-2

>  <ALogP> (767)
0.257

>  <HBA_Count> (767)
3

>  <HBD_Count> (767)
0

>  <Num_RotatableBonds> (767)
6

>  <Name> (767)
Escitalopram oxalate.cdx

$$$$
Guanabenz acetate.cdx
csChFnd80/08181710252D

 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> (768)
768

>  <Formula> (768)
C10H12Cl2N4O2

>  <MolWeight> (768)
291.13388

>  <Item Name> (768)
Guanabenz (WY-8678) Acetate

>  <Catalog Number> (768)
S4065

>  <Synonyms> (768)
N/A

>  <Target> (768)
Adrenergic Receptor

>  <Form> (768)
Acetate

>  <URL> (768)
http://www.selleckchem.com/products/guanabenz-wy-8678-acetate.html

>  <CAS Number> (768)
23256-50-0

>  <ALogP> (768)
1.987

>  <HBA_Count> (768)
2

>  <HBD_Count> (768)
2

>  <Num_RotatableBonds> (768)
3

>  <Name> (768)
Guanabenz acetate.cdx

$$$$
GW2580.cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (769)
769

>  <Formula> (769)
C20H22N4O3

>  <MolWeight> (769)
366.41368

>  <Item Name> (769)
GW2580

>  <Catalog Number> (769)
S8042

>  <Synonyms> (769)
N/A

>  <Target> (769)
CSF-1R

>  <Form> (769)
Free Base

>  <URL> (769)
http://www.selleckchem.com/products/gw2580.html

>  <CAS Number> (769)
870483-87-7

>  <ALogP> (769)
3.127

>  <HBA_Count> (769)
5

>  <HBD_Count> (769)
2

>  <Num_RotatableBonds> (769)
7

>  <Name> (769)
GW2580.cdx

$$$$
OCUSULF-10 (sulfacetamide sodium).cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (770)
770

>  <Formula> (770)
C8H9N2NaO3S

>  <MolWeight> (770)
236.22343

>  <Item Name> (770)
Sulfacetamide Sodium

>  <Catalog Number> (770)
S4081

>  <Synonyms> (770)
N/A

>  <Target> (770)
Autophagy

>  <Form> (770)
Sodium Salt

>  <URL> (770)
http://www.selleckchem.com/products/sulfacetamide-sodium.html

>  <CAS Number> (770)
127-56-0

>  <ALogP> (770)
-0.118

>  <HBA_Count> (770)
3

>  <HBD_Count> (770)
1

>  <Num_RotatableBonds> (770)
2

>  <Name> (770)
OCUSULF-10 (sulfacetamide sodium).cdx

$$$$
DYRENIUM (triamterene).cdx
csChFnd80/08181710252D

 19 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (771)
771

>  <Formula> (771)
C12H11N7

>  <MolWeight> (771)
253.26264

>  <Item Name> (771)
Triamterene

>  <Catalog Number> (771)
S4080

>  <Synonyms> (771)
N/A

>  <Target> (771)
Sodium Channel

>  <Form> (771)
Free Base

>  <URL> (771)
http://www.selleckchem.com/products/triamterene.html

>  <CAS Number> (771)
396-01-0

>  <ALogP> (771)
1.017

>  <HBA_Count> (771)
4

>  <HBD_Count> (771)
3

>  <Num_RotatableBonds> (771)
1

>  <Name> (771)
DYRENIUM (triamterene).cdx

$$$$
Aclidinium bromide.cdx
csChFnd80/08181710252D

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   13.0641    2.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8238    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6346    1.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7844    7.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6024    3.3555    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
 21  1  1  0  0  0  0
  6  2  1  0  0  0  0
 11  2  2  0  0  0  0
  3 10  1  0  0  0  0
 24  3  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  8  4  1  0  0  0  0
 13  4  2  0  0  0  0
  9  5  1  0  0  0  0
 14  5  2  0  0  0  0
  7  6  1  6  0  0  0
 10  7  1  0  0  0  0
 12  7  1  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 22 12  1  0  0  0  0
 23 12  1  0  0  0  0
 12 34  1  6  0  0  0
 20 13  1  0  0  0  0
 19 14  1  0  0  0  0
 15 20  2  0  0  0  0
 19 16  2  0  0  0  0
 17 23  1  0  0  0  0
 18 22  1  0  0  0  0
 25 24  1  0  0  0  0
 28 25  1  0  0  0  0
 26 27  1  0  0  0  0
 29 26  1  0  0  0  0
 30 26  2  0  0  0  0
 27 28  1  0  0  0  0
 31 29  2  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 33 32  2  0  0  0  0
M  END
>  <Mol_ID> (772)
772

>  <Formula> (772)
C26H30BrNO4S2

>  <MolWeight> (772)
564.5547

>  <Item Name> (772)
Aclidinium Bromide

>  <Catalog Number> (772)
S4031

>  <Synonyms> (772)
N/A

>  <Target> (772)
AChR

>  <Form> (772)
quaternary-N bromide salt

>  <URL> (772)
http://www.selleckchem.com/products/aclidinium-bromide.html

>  <CAS Number> (772)
320345-99-1

>  <ALogP> (772)
0.979

>  <HBA_Count> (772)
3

>  <HBD_Count> (772)
0

>  <Num_RotatableBonds> (772)
10

>  <Name> (772)
Aclidinium bromide.cdx

$$$$
Butein.cdx
csChFnd80/08181710252D

 20 21  0  0  0  0  0  0  0  0999 V2000
    3.6599    3.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608    4.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8723    4.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6599    2.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2444    3.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608    5.6013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0837    3.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8723    5.6101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4364    1.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2444    2.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2956    4.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5073    3.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5073    2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7197    4.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7255    1.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9342    3.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9365    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7255    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1452    1.4024    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  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 11  2  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (773)
773

>  <Formula> (773)
C15H12O5

>  <MolWeight> (773)
272.25278

>  <Item Name> (773)
Butein

>  <Catalog Number> (773)
S8036

>  <Synonyms> (773)
N/A

>  <Target> (773)
EGFR

>  <Form> (773)
Free Base

>  <URL> (773)
https://www.selleckchem.com/products/butein.html

>  <CAS Number> (773)
487-52-5

>  <ALogP> (773)
2.734

>  <HBA_Count> (773)
1

>  <HBD_Count> (773)
4

>  <Num_RotatableBonds> (773)
3

>  <Name> (773)
Butein.cdx

$$$$
Histamine dihydrochloride.cdx
csChFnd80/08181710252D

 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> (774)
774

>  <Formula> (774)
C5H11Cl2N3

>  <MolWeight> (774)
184.06694

>  <Item Name> (774)
Histamine 2HCl

>  <Catalog Number> (774)
S4118

>  <Synonyms> (774)
N/A

>  <Target> (774)
Histamine Receptor

>  <Form> (774)
Dihydrochloride

>  <URL> (774)
https://www.selleckchem.com/products/histamine-2hcl.html

>  <CAS Number> (774)
56-92-8

>  <ALogP> (774)
0.05

>  <HBA_Count> (774)
1

>  <HBD_Count> (774)
2

>  <Num_RotatableBonds> (774)
2

>  <Name> (774)
Histamine dihydrochloride.cdx

$$$$
Levodropropizine.cdx
csChFnd80/08181710252D

 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> (775)
775

>  <Formula> (775)
C13H20N2O2

>  <MolWeight> (775)
236.3101

>  <Item Name> (775)
Levodropropizine

>  <Catalog Number> (775)
S4131

>  <Synonyms> (775)
N/A

>  <Target> (775)
Histamine Receptor

>  <Form> (775)
Free Base

>  <URL> (775)
https://www.selleckchem.com/products/levodropropizine.html

>  <CAS Number> (775)
99291-25-5

>  <ALogP> (775)
0.899

>  <HBA_Count> (775)
0

>  <HBD_Count> (775)
2

>  <Num_RotatableBonds> (775)
4

>  <Name> (775)
Levodropropizine.cdx

$$$$
Pefloxacin mesylate dihydrate.cdx
csChFnd80/08181710252D

 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> (776)
776

>  <Formula> (776)
C18H28FN3O8S

>  <MolWeight> (776)
465.4936232

>  <Item Name> (776)
Pefloxacin Mesylate Dihydrate

>  <Catalog Number> (776)
S4119

>  <Synonyms> (776)
N/A

>  <Target> (776)
Topoisomerase

>  <Form> (776)
Mesylate Dihydrate

>  <URL> (776)
https://www.selleckchem.com/products/pefloxacin-mesylate-dihydrate.html

>  <CAS Number> (776)
149676-40-4

>  <ALogP> (776)
-2.033

>  <HBA_Count> (776)
2

>  <HBD_Count> (776)
0

>  <Num_RotatableBonds> (776)
3

>  <Name> (776)
Pefloxacin mesylate dihydrate.cdx

$$$$
sodium phenylbutyrate.cdx
csChFnd80/08181710252D

 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> (777)
777

>  <Formula> (777)
C10H11NaO2

>  <MolWeight> (777)
186.18291

>  <Item Name> (777)
Sodium Phenylbutyrate

>  <Catalog Number> (777)
S4125

>  <Synonyms> (777)
N/A

>  <Target> (777)
HDAC

>  <Form> (777)
Sodium Salt

>  <URL> (777)
https://www.selleckchem.com/products/sodium-phenylbutyrate.html

>  <CAS Number> (777)
1716-12-7

>  <ALogP> (777)
2.497

>  <HBA_Count> (777)
2

>  <HBD_Count> (777)
0

>  <Num_RotatableBonds> (777)
5

>  <Name> (777)
sodium phenylbutyrate.cdx

$$$$
Zebularine.cdx
csChFnd80/08181710252D

 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
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    3.7772    3.5729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  CFW   2 BOND_GSTEREO 5
M  END
>  <Mol_ID> (778)
778

>  <Formula> (778)
C9H12N2O5

>  <MolWeight> (778)
228.20198

>  <Item Name> (778)
Zebularine

>  <Catalog Number> (778)
S7113

>  <Synonyms> (778)
N/A

>  <Target> (778)
DNA Methyltransferase

>  <Form> (778)
Free Base

>  <URL> (778)
https://www.selleckchem.com/products/zebularine.html

>  <CAS Number> (778)
3690-10-6

>  <ALogP> (778)
-1.747

>  <HBA_Count> (778)
3

>  <HBD_Count> (778)
3

>  <Num_RotatableBonds> (778)
2

>  <Name> (778)
Zebularine.cdx

$$$$
(-)-Blebbistatin.cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (779)
779

>  <Formula> (779)
C18H16N2O2

>  <MolWeight> (779)
292.33184

>  <Item Name> (779)
(-)-Blebbistatin

>  <Catalog Number> (779)
S7099

>  <Synonyms> (779)
N/A

>  <Target> (779)
ATPase

>  <Form> (779)
Free Base

>  <URL> (779)
https://www.selleckchem.com/products/blebbistatin.html

>  <CAS Number> (779)
856925-71-8

>  <ALogP> (779)
2.426

>  <HBA_Count> (779)
2

>  <HBD_Count> (779)
0

>  <Num_RotatableBonds> (779)
1

>  <Name> (779)
(-)-Blebbistatin.cdx

$$$$
GDC-0349.cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (780)
780

>  <Formula> (780)
C24H32N6O3

>  <MolWeight> (780)
452.54928

>  <Item Name> (780)
GDC-0349

>  <Catalog Number> (780)
S8040

>  <Synonyms> (780)
RG7603

>  <Target> (780)
mTOR

>  <Form> (780)
Free Base

>  <URL> (780)
https://www.selleckchem.com/products/gdc-0349.html

>  <CAS Number> (780)
1207360-89-1

>  <ALogP> (780)
1.982

>  <HBA_Count> (780)
5

>  <HBD_Count> (780)
2

>  <Num_RotatableBonds> (780)
5

>  <Name> (780)
GDC-0349.cdx

$$$$
AZD 2461.cdx
csChFnd80/08181710252D

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>  <Mol_ID> (781)
781

>  <Formula> (781)
C22H22FN3O3

>  <MolWeight> (781)
395.4267832

>  <Item Name> (781)
AZD2461

>  <Catalog Number> (781)
S7029

>  <Synonyms> (781)
N/A

>  <Target> (781)
PARP

>  <Form> (781)
Free Base

>  <URL> (781)
https://www.selleckchem.com/products/azd2461.html

>  <CAS Number> (781)
1174043-16-3

>  <ALogP> (781)
1.993

>  <HBA_Count> (781)
4

>  <HBD_Count> (781)
1

>  <Num_RotatableBonds> (781)
4

>  <Name> (781)
AZD 2461.cdx

$$$$
Embelin.cdx
csChFnd80/08181710252D

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>  <Mol_ID> (782)
782

>  <Formula> (782)
C17H26O4

>  <MolWeight> (782)
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>  <Item Name> (782)
Embelin

>  <Catalog Number> (782)
S7025

>  <Synonyms> (782)
Embelic Acid

>  <Target> (782)
IAP

>  <Form> (782)
Free Base

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https://www.selleckchem.com/products/embelin.html

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1243243-89-1

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HDAC

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IDO

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MDBN.cdx
csChFnd80/08181710252D

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C9H7NO4

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MNS (3,4-Methylenedioxy-¦Â-nitrostyrene)

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S4921

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N/A

>  <Target> (817)
Tyrosinase,p97,Syk,Src

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Free Base

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1485-00-3

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MDBN.cdx

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E-64.cdx
csChFnd80/08181710252D

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>  <Mol_ID> (818)
818

>  <Formula> (818)
C15H27N5O5

>  <MolWeight> (818)
357.40538

>  <Item Name> (818)
E-64

>  <Catalog Number> (818)
S7379

>  <Synonyms> (818)
N/A

>  <Target> (818)
Cysteine Protease

>  <Form> (818)
Free Base

>  <URL> (818)
http://www.selleckchem.com/products/e-64.html

>  <CAS Number> (818)
66701-25-5

>  <ALogP> (818)
-0.864

>  <HBA_Count> (818)
4

>  <HBD_Count> (818)
4

>  <Num_RotatableBonds> (818)
12

>  <Name> (818)
E-64.cdx

$$$$
PYR 41.cdx
csChFnd80/08181710252D

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>  <Mol_ID> (819)
819

>  <Formula> (819)
C17H13N3O7

>  <MolWeight> (819)
371.30102

>  <Item Name> (819)
PYR-41

>  <Catalog Number> (819)
S7129

>  <Synonyms> (819)
N/A

>  <Target> (819)
E1 Activating

>  <Form> (819)
Free Base

>  <URL> (819)
http://www.selleckchem.com/products/pyr-41.html

>  <CAS Number> (819)
418805-02-4

>  <ALogP> (819)
1.87

>  <HBA_Count> (819)
5

>  <HBD_Count> (819)
1

>  <Num_RotatableBonds> (819)
6

>  <Name> (819)
PYR 41.cdx

$$$$
Bromosporine.cdx
csChFnd80/08181710252D

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>  <Mol_ID> (820)
820

>  <Formula> (820)
C17H20N6O4S

>  <MolWeight> (820)
404.4435

>  <Item Name> (820)
Bromosporine

>  <Catalog Number> (820)
S7233

>  <Synonyms> (820)
N/A

>  <Target> (820)
Epigenetic Reader Domain

>  <Form> (820)
Free Base

>  <URL> (820)
http://www.selleckchem.com/products/bromosporine.html

>  <ALogP> (820)
1.57

>  <HBA_Count> (820)
7

>  <HBD_Count> (820)
2

>  <Num_RotatableBonds> (820)
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>  <Name> (820)
Bromosporine.cdx

$$$$
NSC 405020.cdx
csChFnd80/08181710252D

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>  <Mol_ID> (821)
821

>  <Formula> (821)
C12H15Cl2NO

>  <MolWeight> (821)
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>  <Item Name> (821)
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S8072

>  <Synonyms> (821)
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MMP

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Free Base

>  <URL> (821)
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>  <CAS Number> (821)
7497-07-6

>  <ALogP> (821)
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1

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1

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NSC 405020.cdx

$$$$
AZD1080.cdx
csChFnd80/08181710252D

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SphK-I2, Sphingosine Kinase Inhibitor 2

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S1P Receptor

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Bcl-2

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p38 MAPK

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untitled.cdx
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Akt

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M  END
>  <Mol_ID> (840)
840

>  <Formula> (840)
C21H19FN4O

>  <MolWeight> (840)
362.4001632

>  <Item Name> (840)
RGFP966

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S7229

>  <Synonyms> (840)
N/A

>  <Target> (840)
HDAC

>  <Form> (840)
Free Base

>  <URL> (840)
http://www.selleckchem.com/products/rgfp966.html

>  <CAS Number> (840)
1396841-57-8

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3.242

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2

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>  <Name> (840)
RGFP966.cdx

$$$$
Ferrostatin-1 (Fer-1).cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (841)
841

>  <Formula> (841)
C15H22N2O2

>  <MolWeight> (841)
262.34738

>  <Item Name> (841)
Ferrostatin-1 (Fer-1)

>  <Catalog Number> (841)
S7243

>  <Synonyms> (841)
N/A

>  <Target> (841)
Ferroptosis

>  <Form> (841)
Free Base

>  <URL> (841)
http://www.selleckchem.com/products/ferrostatin-1-fer-1.html

>  <CAS Number> (841)
347174-05-4

>  <ALogP> (841)
2.954

>  <HBA_Count> (841)
2

>  <HBD_Count> (841)
2

>  <Num_RotatableBonds> (841)
5

>  <Name> (841)
Ferrostatin-1 (Fer-1).cdx

$$$$
AZD2858.cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (842)
842

>  <Formula> (842)
C21H23N7O3S

>  <MolWeight> (842)
453.51742

>  <Item Name> (842)
AZD2858

>  <Catalog Number> (842)
S7253

>  <Synonyms> (842)
N/A

>  <Target> (842)
GSK-3

>  <Form> (842)
Free Base

>  <URL> (842)
http://www.selleckchem.com/products/azd2858.html

>  <CAS Number> (842)
486424-20-8

>  <ALogP> (842)
0.405

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6

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2

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5

>  <Name> (842)
AZD2858.cdx

$$$$
¦Â-Lapachone (ARQ-501).cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (843)
843

>  <Formula> (843)
C15H14O3

>  <MolWeight> (843)
242.26986

>  <Item Name> (843)
Beta-Lapachone

>  <Catalog Number> (843)
S7261

>  <Synonyms> (843)
¦Â-Lapachone, ARQ-501

>  <Target> (843)
Topoisomerase

>  <Form> (843)
Free Base

>  <URL> (843)
http://www.selleckchem.com/products/beta-lapachone.html

>  <CAS Number> (843)
4707-32-8

>  <ALogP> (843)
2.509

>  <HBA_Count> (843)
3

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0

>  <Num_RotatableBonds> (843)
0

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¦Â-Lapachone (ARQ-501).cdx

$$$$
ZM39923 HCl.cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (844)
844

>  <Formula> (844)
C23H26ClNO

>  <MolWeight> (844)
367.91164

>  <Item Name> (844)
ZM 39923 HCl

>  <Catalog Number> (844)
S8004

>  <Synonyms> (844)
N/A

>  <Target> (844)
JAK

>  <Form> (844)
HCl

>  <URL> (844)
http://www.selleckchem.com/products/zm-39923-hcl.html

>  <CAS Number> (844)
1021868-92-7

>  <ALogP> (844)
5.424

>  <HBA_Count> (844)
1

>  <HBD_Count> (844)
0

>  <Num_RotatableBonds> (844)
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>  <Name> (844)
ZM39923 HCl.cdx

$$$$
dynasore .cdx
csChFnd80/08181710252D

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Dehydrogenase

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Free Base

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PluriSln 1(NSC 14613).cdx

$$$$
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csChFnd80/08181710252D

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>  <Mol_ID> (847)
847

>  <Formula> (847)
C28H40BrN7O4

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SGC 0946

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S7079

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N/A

>  <Target> (847)
Histone Methyltransferase

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SGC 0946.cdx

$$$$
Erastin.cdx
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848

>  <Formula> (848)
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>  <MolWeight> (848)
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>  <Item Name> (848)
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>  <Synonyms> (848)
N/A

>  <Target> (848)
Ferroptosis

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Free Base

>  <URL> (848)
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571203-78-6

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Erastin.cdx

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csChFnd80/08181710252D

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850

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>  <Target> (850)
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PI3K/Akt/mTORPI3K
PI3K

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Free Base

>  <URL> (850)
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1159824-67-5

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CZC24832.cdx

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SGI-1027.cdx
csChFnd80/08181710252D

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DNA Methyltransferase Inhibitor II

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DNA Methyltransferase

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ETP-46464.cdx
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852

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mTOR

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M  END
>  <Mol_ID> (853)
853

>  <Formula> (853)
C17H14F2N2

>  <MolWeight> (853)
284.3032664

>  <Item Name> (853)
Golgicide A

>  <Catalog Number> (853)
S7266

>  <Synonyms> (853)
N/A

>  <Target> (853)
ATPase

>  <Form> (853)
Free Base

>  <URL> (853)
http://www.selleckchem.com/products/golgicide-a.html

>  <CAS Number> (853)
1139889-93-2

>  <ALogP> (853)
3.253

>  <HBA_Count> (853)
1

>  <HBD_Count> (853)
1

>  <Num_RotatableBonds> (853)
1

>  <Name> (853)
Golgicide A.cdx

$$$$
XL388.cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (854)
854

>  <Formula> (854)
C23H22FN3O4S

>  <MolWeight> (854)
455.5018832

>  <Item Name> (854)
XL388

>  <Catalog Number> (854)
S7035

>  <Synonyms> (854)
N/A

>  <Target> (854)
mTOR

>  <Form> (854)
Free Base

>  <URL> (854)
http://www.selleckchem.com/products/xl388.html

>  <CAS Number> (854)
1251156-08-7

>  <ALogP> (854)
3.007

>  <HBA_Count> (854)
5

>  <HBD_Count> (854)
1

>  <Num_RotatableBonds> (854)
3

>  <Name> (854)
XL388.cdx

$$$$
CO-1686(AVL-301).cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (855)
855

>  <Formula> (855)
C27H28F3N7O3

>  <MolWeight> (855)
555.5515296

>  <Item Name> (855)
Rociletinib (CO-1686, AVL-301)

>  <Catalog Number> (855)
S7284

>  <Synonyms> (855)
CNX-419, AVL-301

>  <Target> (855)
EGFR

>  <Form> (855)
Free Base

>  <URL> (855)
http://www.selleckchem.com/products/co-1686.html

>  <CAS Number> (855)
1374640-70-6

>  <ALogP> (855)
4.334

>  <HBA_Count> (855)
5

>  <HBD_Count> (855)
3

>  <Num_RotatableBonds> (855)
9

>  <Name> (855)
CO-1686(AVL-301).cdx

$$$$
EHop-016.cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (856)
856

>  <Formula> (856)
C25H30N6O

>  <MolWeight> (856)
430.5453

>  <Item Name> (856)
EHop-016

>  <Catalog Number> (856)
S7319

>  <Synonyms> (856)
N/A

>  <Target> (856)
Rac

>  <Form> (856)
Free Base

>  <URL> (856)
http://www.selleckchem.com/products/ehop-016.html

>  <CAS Number> (856)
1380432-32-5

>  <ALogP> (856)
4.407

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3

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2

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8

>  <Name> (856)
EHop-016.cdx

$$$$
KPT-185.cdx
csChFnd80/08181710252D

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DNA/RNA Synthesis

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Histone Methyltransferase

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HCV Protease

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$$$$
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Raf

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Caspase

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$$$$
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M  END
>  <Mol_ID> (877)
877

>  <Formula> (877)
C15H10Cl2N2O2S

>  <MolWeight> (877)
353.2231

>  <Item Name> (877)
Mdivi-1

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S7162

>  <Synonyms> (877)
N/A

>  <Target> (877)
Dynamin

>  <Form> (877)
Free Base

>  <URL> (877)
http://www.selleckchem.com/products/mdivi-1.html

>  <CAS Number> (877)
338967-87-6

>  <ALogP> (877)
4.943

>  <HBA_Count> (877)
3

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0

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2

>  <Name> (877)
Mdivi-1.cdx

$$$$
MM-102.cdx
csChFnd80/08181710252D

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>  <Mol_ID> (878)
878

>  <Formula> (878)
C35H49F2N7O4

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MM-102

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>  <Synonyms> (878)
HMTase Inhibitor IX

>  <Target> (878)
Histone Methyltransferase

>  <Form> (878)
Free Base

>  <URL> (878)
http://www.selleckchem.com/products/mm-102.html

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1417329-24-8

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4

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6

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17

>  <Name> (878)
MM-102.cdx

$$$$
Pacritinib (SB1518).cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (879)
879

>  <Formula> (879)
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>  <MolWeight> (879)
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>  <Item Name> (879)
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>  <Catalog Number> (879)
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>  <Synonyms> (879)
N/A

>  <Target> (879)
JAK

>  <Form> (879)
Free Base

>  <URL> (879)
http://www.selleckchem.com/products/pacritinib-sb1518.html

>  <CAS Number> (879)
937272-79-2

>  <ALogP> (879)
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>  <Name> (879)
Pacritinib (SB1518).cdx

$$$$
Rilpivirine.cdx
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>  <Mol_ID> (880)
880

>  <Formula> (880)
C22H18N6

>  <MolWeight> (880)
366.41852

>  <Item Name> (880)
Rilpivirine

>  <Catalog Number> (880)
S7303

>  <Synonyms> (880)
R278474, TMC278

>  <Target> (880)
Reverse Transcriptase

>  <Form> (880)
Free Base

>  <URL> (880)
http://www.selleckchem.com/products/rilpivirine.html

>  <CAS Number> (880)
500287-72-9

>  <ALogP> (880)
5.409

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2

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2

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5

>  <Name> (880)
Rilpivirine.cdx

$$$$
JSH-23.cdx
csChFnd80/08181710252D

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>  <Mol_ID> (881)
881

>  <Formula> (881)
C16H20N2

>  <MolWeight> (881)
240.3434

>  <Item Name> (881)
JSH-23

>  <Catalog Number> (881)
S7351

>  <Synonyms> (881)
N/A

>  <Target> (881)
NF-¦ÊB

>  <Form> (881)
Free Base

>  <URL> (881)
http://www.selleckchem.com/products/jsh-23.html

>  <CAS Number> (881)
749886-87-1

>  <ALogP> (881)
3.739

>  <HBA_Count> (881)
0

>  <HBD_Count> (881)
2

>  <Num_RotatableBonds> (881)
5

>  <Name> (881)
JSH-23.cdx

$$$$
Sorafenib.cdx
csChFnd80/08181710252D

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>  <Mol_ID> (882)
882

>  <Formula> (882)
C21H16ClF3N4O3

>  <MolWeight> (882)
464.8249496

>  <Item Name> (882)
Sorafenib

>  <Catalog Number> (882)
S7397

>  <Synonyms> (882)
BAY 43-9006

>  <Target> (882)
Raf

>  <Form> (882)
Free Base

>  <URL> (882)
http://www.selleckchem.com/products/sorafenib.html

>  <CAS Number> (882)
284461-73-0

>  <ALogP> (882)
4.175

>  <HBA_Count> (882)
4

>  <HBD_Count> (882)
3

>  <Num_RotatableBonds> (882)
6

>  <Name> (882)
Sorafenib.cdx

$$$$
RG2833 (RGFP109).cdx
csChFnd80/08181710252D

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>  <Mol_ID> (883)
883

>  <Formula> (883)
C20H25N3O2

>  <MolWeight> (883)
339.4314

>  <Item Name> (883)
RG2833 (RGFP109)

>  <Catalog Number> (883)
S7292

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N/A

>  <Target> (883)
HDAC

>  <Form> (883)
Free Base

>  <URL> (883)
http://www.selleckchem.com/products/rg2833-rgfp109.html

>  <CAS Number> (883)
1215493-56-3

>  <ALogP> (883)
2.895

>  <HBA_Count> (883)
2

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3

>  <Num_RotatableBonds> (883)
8

>  <Name> (883)
RG2833 (RGFP109).cdx

$$$$
PF-562271.cdx
csChFnd80/08181710252D

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>  <Mol_ID> (884)
884

>  <Formula> (884)
C21H21ClF3N7O3S

>  <MolWeight> (884)
543.9497496

>  <Item Name> (884)
PF-562271 HCl

>  <Catalog Number> (884)
S7357

>  <Synonyms> (884)
N/A

>  <Target> (884)
FAK

>  <Form> (884)
Hydrochloride

>  <URL> (884)
http://www.selleckchem.com/products/pf-562271-hcl.html

>  <ALogP> (884)
2.873

>  <HBA_Count> (884)
6

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CAPE, Phenylethyl Caffeate

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NF-¦ÊB

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Free Base

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104594-70-9

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Caffeic acid phenethyl ester(CAPE).cdx

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LGK-974.cdx
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C23H20N6O

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N/A

>  <Target> (890)
Wnt/beta-catenin

>  <Form> (890)
Free Base

>  <URL> (890)
http://www.selleckchem.com/products/lgk-974.html

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1243244-14-5

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LGK-974.cdx

$$$$
AZ20.cdx
csChFnd80/08181710252D

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ATM/ATR

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Free Base

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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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>  <Mol_ID> (893)
893

>  <Formula> (893)
C25H20N4O2S2

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IWP L6

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S7301

>  <Synonyms> (893)
Porcn Inhibitor III

>  <Target> (893)
Wnt/beta-catenin

>  <Form> (893)
Free Base

>  <URL> (893)
http://www.selleckchem.com/products/iwp-l6.html

>  <CAS Number> (893)
1427782-89-5

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4.072

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4

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1

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>  <Name> (893)
LM-3096 IWP L6.cdx

$$$$
SGC-CBP30.cdx
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>  <Mol_ID> (894)
894

>  <Formula> (894)
C28H33ClN4O3

>  <MolWeight> (894)
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>  <Item Name> (894)
SGC-CBP30

>  <Catalog Number> (894)
S7256

>  <Synonyms> (894)
N/A

>  <Target> (894)
Epigenetic Reader Domain

>  <Form> (894)
Free Base

>  <URL> (894)
http://www.selleckchem.com/products/sgc-cbp30.html

>  <ALogP> (894)
5.22

>  <HBA_Count> (894)
5

>  <HBD_Count> (894)
0

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8

>  <Name> (894)
SGC-CBP30.cdx

$$$$
VE-822.cdx
csChFnd80/08181710252D

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>  <Mol_ID> (895)
895

>  <Formula> (895)
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>  <Synonyms> (895)
N/A

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ATM/ATR

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Free Base

>  <URL> (895)
http://www.selleckchem.com/products/ve-822.html

>  <CAS Number> (895)
1232416-25-9

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3.697

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6

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7

>  <Name> (895)
VE-822.cdx

$$$$
LM-3228 AR-A014418.cdx
csChFnd80/08181710252D

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>  <Mol_ID> (896)
896

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>  <Synonyms> (896)
GSK-3¦Â Inhibitor VIII

>  <Target> (896)
GSK-3

>  <Form> (896)
Free Base

>  <URL> (896)
http://www.selleckchem.com/products/ar-a014418.html

>  <CAS Number> (896)
487021-52-3

>  <ALogP> (896)
1.529

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3

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5

>  <Name> (896)
LM-3228 AR-A014418.cdx

$$$$
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M  END
>  <Mol_ID> (901)
901

>  <Formula> (901)
C25H30N2O5

>  <MolWeight> (901)
438.5161

>  <Item Name> (901)
FLI-06

>  <Catalog Number> (901)
S7399

>  <Synonyms> (901)
N/A

>  <Target> (901)
Gamma-secretase

>  <Form> (901)
Free Base

>  <URL> (901)
http://www.selleckchem.com/products/fli-06.html

>  <CAS Number> (901)
313967-18-9

>  <ALogP> (901)
4.32

>  <HBA_Count> (901)
3

>  <HBD_Count> (901)
1

>  <Num_RotatableBonds> (901)
5

>  <Name> (901)
FLI-06.cdx

$$$$
LEE011-2.cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (902)
902

>  <Formula> (902)
C23H30N8O

>  <MolWeight> (902)
434.5373

>  <Item Name> (902)
Ribociclib (LEE011)

>  <Catalog Number> (902)
S7440

>  <Synonyms> (902)
N/A

>  <Target> (902)
CDK

>  <Form> (902)
Free Base

>  <URL> (902)
http://www.selleckchem.com/products/lee011.html

>  <CAS Number> (902)
1211441-98-3

>  <ALogP> (902)
2.9

>  <HBA_Count> (902)
4

>  <HBD_Count> (902)
2

>  <Num_RotatableBonds> (902)
5

>  <Name> (902)
LEE011-2.cdx

$$$$
Atglistatin.cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (903)
903

>  <Formula> (903)
C17H21N3O

>  <MolWeight> (903)
283.36814

>  <Item Name> (903)
Atglistatin

>  <Catalog Number> (903)
S7364

>  <Synonyms> (903)
N/A

>  <Target> (903)
Lipase

>  <Form> (903)
Free Base

>  <URL> (903)
http://www.selleckchem.com/products/atglistatin.html

>  <CAS Number> (903)
1469924-27-3

>  <ALogP> (903)
2.832

>  <HBA_Count> (903)
1

>  <HBD_Count> (903)
1

>  <Num_RotatableBonds> (903)
3

>  <Name> (903)
Atglistatin.cdx

$$$$
LM-3229 ME 0328.cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (904)
904

>  <Formula> (904)
C19H19N3O2

>  <MolWeight> (904)
321.37306

>  <Item Name> (904)
ME0328

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S7438

>  <Synonyms> (904)
N/A

>  <Target> (904)
PARP

>  <Form> (904)
Free Base

>  <URL> (904)
http://www.selleckchem.com/products/me0328.html

>  <CAS Number> (904)
1445251-22-8

>  <ALogP> (904)
2.213

>  <HBA_Count> (904)
3

>  <HBD_Count> (904)
2

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>  <Name> (904)
LM-3229 ME 0328.cdx

$$$$
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csChFnd80/08181710252D

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DNA/RNA Synthesis

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VEGFR

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M  END
>  <Mol_ID> (927)
927

>  <Formula> (927)
C19H18ClN3O4

>  <MolWeight> (927)
387.81692

>  <Item Name> (927)
VER-49009

>  <Catalog Number> (927)
S7458

>  <Synonyms> (927)
CCT0129397

>  <Target> (927)
HSP

>  <Form> (927)
Free Base

>  <URL> (927)
http://www.selleckchem.com/products/ver-49009.html

>  <CAS Number> (927)
940289-57-6

>  <ALogP> (927)
3.751

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3

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4

>  <Num_RotatableBonds> (927)
5

>  <Name> (927)
VER-49009.cdx

$$$$
GS-9973.cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (928)
928

>  <Formula> (928)
C23H21N7O

>  <MolWeight> (928)
411.45914

>  <Item Name> (928)
Entospletinib (GS-9973)

>  <Catalog Number> (928)
S7523

>  <Synonyms> (928)
N/A

>  <Target> (928)
Syk

>  <Form> (928)
Free Base

>  <URL> (928)
http://www.selleckchem.com/products/gs-9973.html

>  <CAS Number> (928)
1229208-44-9

>  <ALogP> (928)
2.949

>  <HBA_Count> (928)
4

>  <HBD_Count> (928)
2

>  <Num_RotatableBonds> (928)
4

>  <Name> (928)
GS-9973.cdx

$$$$
K-Ras(G12C) inhibitor 6.cdx
csChFnd80/08181710252D

 25 26  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> (929)
929

>  <Formula> (929)
C17H22Cl2N2O3S

>  <MolWeight> (929)
405.33918

>  <Item Name> (929)
K-Ras(G12C) inhibitor 6

>  <Catalog Number> (929)
S7333

>  <Synonyms> (929)
N/A

>  <Target> (929)
Rho

>  <Form> (929)
Free Base

>  <URL> (929)
http://www.selleckchem.com/products/k-ras-g12c-inhibitor-6.html

>  <CAS Number> (929)
No

>  <ALogP> (929)
2.441

>  <HBA_Count> (929)
3

>  <HBD_Count> (929)
1

>  <Num_RotatableBonds> (929)
7

>  <Name> (929)
K-Ras(G12C) inhibitor 6.cdx

$$$$
DMH1.cdx
csChFnd80/08181710252D

 29 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (930)
930

>  <Formula> (930)
C24H20N4O

>  <MolWeight> (930)
380.4418

>  <Item Name> (930)
DMH1

>  <Catalog Number> (930)
S7146

>  <Synonyms> (930)
N/A

>  <Target> (930)
TGF-beta/Smad

>  <Form> (930)
Free Base

>  <URL> (930)
http://www.selleckchem.com/products/dmh1.html

>  <CAS Number> (930)
1206711-16-1

>  <ALogP> (930)
4.036

>  <HBA_Count> (930)
4

>  <HBD_Count> (930)
0

>  <Num_RotatableBonds> (930)
4

>  <Name> (930)
DMH1.cdx

$$$$
LDN-212854.cdx
csChFnd80/08181710252D

 31 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (934)
934

>  <Formula> (934)
C53H66N4O20

>  <MolWeight> (934)
1079.10594

>  <Item Name> (934)
Vinorelbine Tartrate

>  <Catalog Number> (934)
S4269

>  <Synonyms> (934)
N/A

>  <Target> (934)
Microtubule Associated

>  <Form> (934)
Tartrate

>  <URL> (934)
http://www.selleckchem.com/products/vinorelbine-tartrate.html

>  <CAS Number> (934)
125317-39-7

>  <ALogP> (934)
-4

>  <HBA_Count> (934)
11

>  <HBD_Count> (934)
5

>  <Num_RotatableBonds> (934)
16

>  <Name> (934)
Vinorelbine tartrate.cdx

$$$$
E-64c (Loxistatin Acid).cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (935)
935

>  <Formula> (935)
C15H26N2O5

>  <MolWeight> (935)
314.37734

>  <Item Name> (935)
Loxistatin Acid (E-64C)

>  <Catalog Number> (935)
S7392

>  <Synonyms> (935)
NSC 694279, EP 475

>  <Target> (935)
Cysteine Protease

>  <Form> (935)
Free Base

>  <URL> (935)
http://www.selleckchem.com/products/loxistatin-acid-e-64c.html

>  <CAS Number> (935)
76684-89-4

>  <ALogP> (935)
1.037

>  <HBA_Count> (935)
4

>  <HBD_Count> (935)
2

>  <Num_RotatableBonds> (935)
9

>  <Name> (935)
E-64c (Loxistatin Acid).cdx

$$$$
Trelagliptin.cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (936)
936

>  <Formula> (936)
C18H20FN5O2

>  <MolWeight> (936)
357.3821032

>  <Item Name> (936)
Trelagliptin

>  <Catalog Number> (936)
S7513

>  <Synonyms> (936)
SYR-472

>  <Target> (936)
DPP-4

>  <Form> (936)
Free Base

>  <URL> (936)
http://www.selleckchem.com/products/trelagliptin.html

>  <CAS Number> (936)
865759-25-7

>  <ALogP> (936)
1.476

>  <HBA_Count> (936)
2

>  <HBD_Count> (936)
1

>  <Num_RotatableBonds> (936)
3

>  <Name> (936)
Trelagliptin.cdx

$$$$
PU-H71.cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (937)
937

>  <Formula> (937)
C18H21IN6O2S

>  <MolWeight> (937)
512.36781

>  <Item Name> (937)
PU-H71

>  <Catalog Number> (937)
S8039

>  <Synonyms> (937)
NSC 750424

>  <Target> (937)
HSP

>  <Form> (937)
Free Base

>  <URL> (937)
http://www.selleckchem.com/products/pu-h71.html

>  <CAS Number> (937)
873436-91-0

>  <ALogP> (937)
3.162

>  <HBA_Count> (937)
5

>  <HBD_Count> (937)
2

>  <Num_RotatableBonds> (937)
7

>  <Name> (937)
PU-H71.cdx

$$$$
NMS-E973.cdx
csChFnd80/08181710252D

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Darapladib.cdx

$$$$
UNC2881.cdx
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M  END
>  <Mol_ID> (965)
965

>  <Formula> (965)
C17H14Br3N5OS

>  <MolWeight> (965)
576.10296

>  <Item Name> (965)
PTC-209 HBr

>  <Catalog Number> (965)
S7539

>  <Synonyms> (965)
N/A

>  <Target> (965)
Others

>  <Form> (965)
Hydrobromide 

>  <URL> (965)
http://www.selleckchem.com/products/ptc-209-hbr.html

>  <CAS Number> (965)
1217022-63-3

>  <ALogP> (965)
5.362

>  <HBA_Count> (965)
4

>  <HBD_Count> (965)
1

>  <Num_RotatableBonds> (965)
4

>  <Name> (965)
PTC-209 HBr.cdx

$$$$
CX-6258 HCl .cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (966)
966

>  <Formula> (966)
C26H25Cl2N3O3

>  <MolWeight> (966)
498.401

>  <Item Name> (966)
CX-6258 HCl

>  <Catalog Number> (966)
S7041

>  <Synonyms> (966)
N/A

>  <Target> (966)
Pim

>  <Form> (966)
Hydrochloride

>  <URL> (966)
http://www.selleckchem.com/products/CX-6258.html

>  <CAS Number> (966)
1353859-00-3

>  <ALogP> (966)
4.416

>  <HBA_Count> (966)
3

>  <HBD_Count> (966)
1

>  <Num_RotatableBonds> (966)
3

>  <Name> (966)
CX-6258 HCl .cdx

$$$$
EHT 1864.cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (967)
967

>  <Formula> (967)
C25H29Cl2F3N2O4S

>  <MolWeight> (967)
581.4749696

>  <Item Name> (967)
EHT 1864 2HCl

>  <Catalog Number> (967)
S7482

>  <Synonyms> (967)
N/A

>  <Target> (967)
Rho

>  <Form> (967)
Dihydrochloride

>  <URL> (967)
http://www.selleckchem.com/products/eht-1864.html

>  <CAS Number> (967)
754240-09-0

>  <ALogP> (967)
4.663

>  <HBA_Count> (967)
5

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0

>  <Num_RotatableBonds> (967)
11

>  <Name> (967)
EHT 1864.cdx

$$$$
EMD 1214063.cdx
csChFnd80/08181710252D

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>  <Mol_ID> (968)
968

>  <Formula> (968)
C29H28N6O2

>  <MolWeight> (968)
492.57162

>  <Item Name> (968)
Tepotinib (EMD 1214063)

>  <Catalog Number> (968)
S7067

>  <Synonyms> (968)
N/A

>  <Target> (968)
c-Met

>  <Form> (968)
Free Base

>  <URL> (968)
http://www.selleckchem.com/products/emd-1214063.html

>  <CAS Number> (968)
1100598-32-0

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EMD 1214063.cdx

$$$$
LDC000067.cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (977)
977

>  <Formula> (977)
C13H13BrN2O4S

>  <MolWeight> (977)
373.22232

>  <Item Name> (977)
(-)-p-Bromotetramisole Oxalate

>  <Catalog Number> (977)
S7383

>  <Synonyms> (977)
L-p-Bromotetramisole Oxalate

>  <Target> (977)
Others

>  <Form> (977)
Oxalate

>  <URL> (977)
http://www.selleckchem.com/products/--p-Bromotetramisole-Oxalate.html

>  <CAS Number> (977)
62284-79-1

>  <ALogP> (977)
2.61

>  <HBA_Count> (977)
3

>  <HBD_Count> (977)
0

>  <Num_RotatableBonds> (977)
2

>  <Name> (977)
(-)-p-Bromotetramisole oxalate.cdx

$$$$
AEBSF hydrochloride .cdx
csChFnd80/08181710252D

 14 13  0  0  0  0  0  0  0  0999 V2000
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  7 12  2  0  0  0  0
  7 13  2  0  0  0  0
M  END
>  <Mol_ID> (978)
978

>  <Formula> (978)
C8H11ClFNO2S

>  <MolWeight> (978)
239.6948432

>  <Item Name> (978)
AEBSF HCl

>  <Catalog Number> (978)
S7378

>  <Synonyms> (978)
N/A

>  <Target> (978)
Serine Protease

>  <Form> (978)
Hydrochloride

>  <URL> (978)
http://www.selleckchem.com/products/aebsf-hcl.html

>  <CAS Number> (978)
30827-99-7

>  <ALogP> (978)
1.261

>  <HBA_Count> (978)
2

>  <HBD_Count> (978)
1

>  <Num_RotatableBonds> (978)
3

>  <Name> (978)
AEBSF hydrochloride .cdx

$$$$
MALT1 inhibitor.cdx
csChFnd80/08181710252D

 29 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (979)
979

>  <Formula> (979)
C19H17Cl3N4O3

>  <MolWeight> (979)
455.72228

>  <Item Name> (979)
MI-2 (MALT1 inhibitor)

>  <Catalog Number> (979)
S7429

>  <Synonyms> (979)
N/A

>  <Target> (979)
MALT

>  <Form> (979)
Free Base

>  <URL> (979)
http://www.selleckchem.com/products/mi-2-malt1-inhibitor.html

>  <CAS Number> (979)
1047953-91-2

>  <ALogP> (979)
4.653

>  <HBA_Count> (979)
5

>  <HBD_Count> (979)
1

>  <Num_RotatableBonds> (979)
8

>  <Name> (979)
MALT1 inhibitor.cdx

$$$$
Refametinib (RDEA119, Bay 86-9766) .cdx
csChFnd80/08181710252D

 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> (980)
980

>  <Formula> (980)
C19H20F3IN2O5S

>  <MolWeight> (980)
572.3371796

>  <Item Name> (980)
Refametinib (RDEA119, Bay 86-9766)

>  <Catalog Number> (980)
S1089

>  <Synonyms> (980)
BAY 869766

>  <Target> (980)
MEK

>  <Form> (980)
Free Base

>  <URL> (980)
http://www.selleckchem.com/products/refametinib-rdea119-bay86-9766.html

>  <CAS Number> (980)
923032-37-5

>  <ALogP> (980)
2.827

>  <HBA_Count> (980)
3

>  <HBD_Count> (980)
4

>  <Num_RotatableBonds> (980)
9

>  <Name> (980)
Refametinib (RDEA119, Bay 86-9766) .cdx

$$$$
TAPI-1.cdx
csChFnd80/08181710252D

 36 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (981)
981

>  <Formula> (981)
C26H37N5O5

>  <MolWeight> (981)
499.60248

>  <Item Name> (981)
TAPI-1

>  <Catalog Number> (981)
S7434

>  <Synonyms> (981)
N/A

>  <Target> (981)
Others

>  <Form> (981)
Free Base

>  <URL> (981)
http://www.selleckchem.com/products/tapi-1.html

>  <CAS Number> (981)
171235-71-5

>  <ALogP> (981)
0.954

>  <HBA_Count> (981)
4

>  <HBD_Count> (981)
5

>  <Num_RotatableBonds> (981)
13

>  <Name> (981)
TAPI-1.cdx

$$$$
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cAMP

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Estrogen/progestogen Receptor

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Bcr-Abl

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PD173955 .cdx

$$$$
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Nelfinavir Mesylate

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HIV Protease

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Mesylate

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2

>  <HBD_Count> (993)
4

>  <Num_RotatableBonds> (993)
10

>  <Name> (993)
Nelfinavir mesylate .cdx

$$$$
Demeclocycline hydrochloride.cdx
csChFnd80/08181710252D

 35 37  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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 14  9  1  0  0  0  0
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 32 33  1  0  0  0  0
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M  END
>  <Mol_ID> (994)
994

>  <Formula> (994)
C21H22Cl2N2O8

>  <MolWeight> (994)
501.31398

>  <Item Name> (994)
Demeclocycline HCl

>  <Catalog Number> (994)
S4279

>  <Synonyms> (994)
N/A

>  <Target> (994)
Antifection

>  <Form> (994)
Hydrochloride

>  <URL> (994)
http://www.selleckchem.com/products/demeclocycline-hci.html

>  <CAS Number> (994)
64-73-3

>  <ALogP> (994)
-0.053

>  <HBA_Count> (994)
3

>  <HBD_Count> (994)
5

>  <Num_RotatableBonds> (994)
2

>  <Name> (994)
Demeclocycline hydrochloride.cdx

$$$$
Cyclobenzaprine HCl.cdx
csChFnd80/08181710252D

 22 23  0  0  0  0  0  0  0  0999 V2000
    2.4249    6.4945    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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M  CFW  17 B_NG_STER 2
M  END
>  <Mol_ID> (995)
995

>  <Formula> (995)
C20H22ClN

>  <MolWeight> (995)
311.84838

>  <Item Name> (995)
Cyclobenzaprine HCl

>  <Catalog Number> (995)
S4283

>  <Synonyms> (995)
N/A

>  <Target> (995)
5-HT Receptor

>  <Form> (995)
Hydrochloride

>  <URL> (995)
http://www.selleckchem.com/products/cyclobenzaprine-hci.html

>  <CAS Number> (995)
6202-23-9

>  <ALogP> (995)
4.709

>  <HBA_Count> (995)
0

>  <HBD_Count> (995)
0

>  <Num_RotatableBonds> (995)
3

>  <Name> (995)
Cyclobenzaprine HCl.cdx

$$$$
SB-3CT.cdx
csChFnd80/08181710252D

 20 22  0  0  0  0  0  0  0  0999 V2000
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 13  8  1  0  0  0  0
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 18 16  1  0  0  0  0
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 14 20  2  0  0  0  0
M  END
>  <Mol_ID> (996)
996

>  <Formula> (996)
C15H14O3S2

>  <MolWeight> (996)
306.39986

>  <Item Name> (996)
SB-3CT

>  <Catalog Number> (996)
S7430

>  <Synonyms> (996)
N/A

>  <Target> (996)
MMP

>  <Form> (996)
Free Base

>  <URL> (996)
http://www.selleckchem.com/products/sb-3ct.html

>  <CAS Number> (996)
292605-14-2

>  <ALogP> (996)
3.377

>  <HBA_Count> (996)
3

>  <HBD_Count> (996)
0

>  <Num_RotatableBonds> (996)
5

>  <Name> (996)
SB-3CT.cdx

$$$$
Anidulafungin.cdx
csChFnd80/08181710252D

 82 88  0  0  0  0  0  0  0  0999 V2000
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   18.7524   14.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9747   15.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9949   16.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7926   17.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5702   16.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2130   17.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4152   16.8336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6376   17.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6578   18.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4555   19.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2331   18.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8759   19.5961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8960   20.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1141   21.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1341   23.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3523   23.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3723   25.1413    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  6  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  1  9  1  6  0  0  0
  3 10  1  0  0  0  0
 11 10  1  1  0  0  0
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 25 26  1  0  0  0  0
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 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 26 32  2  0  0  0  0
 29 33  1  6  0  0  0
 30 34  1  6  0  0  0
 31 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 31  1  0  0  0  0
 37 40  1  0  0  0  0
  7 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 43  1  0  0  0  0
 46 49  1  0  0  0  0
  8 50  2  0  0  0  0
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 51 52  1  0  0  0  0
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 52 54  1  1  0  0  0
 54 55  2  0  0  0  0
 53 56  1  0  0  0  0
 53 57  1  1  0  0  0
 28 58  1  0  0  0  0
 59 58  1  1  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 59  1  0  0  0  0
 54 63  1  0  0  0  0
 61 64  1  6  0  0  0
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 49 66  2  0  0  0  0
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 70 49  1  0  0  0  0
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 75 76  2  0  0  0  0
 76 71  1  0  0  0  0
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 77 78  1  0  0  0  0
 78 79  1  0  0  0  0
 79 80  1  0  0  0  0
 80 81  1  0  0  0  0
 81 82  1  0  0  0  0
M  END
>  <Mol_ID> (997)
997

>  <Formula> (997)
C58H73N7O17

>  <MolWeight> (997)
1140.23692

>  <Item Name> (997)
Anidulafungin (LY303366)

>  <Catalog Number> (997)
S4286

>  <Synonyms> (997)
N/A

>  <Target> (997)
Antifection

>  <Form> (997)
Free Base

>  <URL> (997)
http://www.selleckchem.com/products/anidulafungin-ly303366.html

>  <CAS Number> (997)
166663-25-8

>  <ALogP> (997)
-0.358

>  <HBA_Count> (997)
8

>  <HBD_Count> (997)
14

>  <Num_RotatableBonds> (997)
14

>  <Name> (997)
Anidulafungin.cdx

$$$$
Chloroambucil.cdx
csChFnd80/08181710252D

 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> (998)
998

>  <Formula> (998)
C14H19Cl2NO2

>  <MolWeight> (998)
304.21216

>  <Item Name> (998)
Chloroambucil

>  <Catalog Number> (998)
S4288

>  <Synonyms> (998)
Chlorambucil

>  <Target> (998)
DNA/RNA Synthesis

>  <Form> (998)
Free Base

>  <URL> (998)
http://www.selleckchem.com/products/chloroambucil.html

>  <CAS Number> (998)
305-03-3

>  <ALogP> (998)
3.899

>  <HBA_Count> (998)
1

>  <HBD_Count> (998)
0

>  <Num_RotatableBonds> (998)
9

>  <Name> (998)
Chloroambucil.cdx

$$$$
Bambuterol HCl.cdx
csChFnd80/08181710252D

 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
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    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
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   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> (999)
999

>  <Formula> (999)
C18H30ClN3O5

>  <MolWeight> (999)
403.9009

>  <Item Name> (999)
Bambuterol HCl

>  <Catalog Number> (999)
S4277

>  <Synonyms> (999)
N/A

>  <Target> (999)
Adrenergic Receptor

>  <Form> (999)
Hydrochloride

>  <URL> (999)
http://www.selleckchem.com/products/bambuterol-hci.html

>  <CAS Number> (999)
81732-46-9

>  <ALogP> (999)
2.109

>  <HBA_Count> (999)
4

>  <HBD_Count> (999)
2

>  <Num_RotatableBonds> (999)
8

>  <Name> (999)
Bambuterol HCl.cdx

$$$$
K-Ras(G12C) inhibitor 9.cdx
csChFnd80/08181710252D

 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
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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 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
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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
  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> (1,000)
1000

>  <Formula> (1,000)
C16H21ClIN3O4S

>  <MolWeight> (1,000)
513.77811

>  <Item Name> (1,000)
K-Ras(G12C) inhibitor 9

>  <Catalog Number> (1,000)
S7332

>  <Synonyms> (1,000)
N/A

>  <Target> (1,000)
Rho

>  <Form> (1,000)
Free Base

>  <URL> (1,000)
http://www.selleckchem.com/products/k-ras-g12c-inhibitor9.html

>  <CAS Number> (1,000)
1469337-91-4

>  <ALogP> (1,000)
1.17

>  <HBA_Count> (1,000)
4

>  <HBD_Count> (1,000)
2

>  <Num_RotatableBonds> (1,000)
7

>  <Name> (1,000)
K-Ras(G12C) inhibitor 9.cdx

$$$$
SH-4-54.cdx
csChFnd80/08181710252D

 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
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    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
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STAT

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Free Base

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SH-4-54.cdx

$$$$
Zotarolimus.cdx
csChFnd80/08181710252D

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mTOR

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Zotarolimus.cdx

$$$$
Rotigotine.cdx
csChFnd80/08181710252D

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Dopamine Receptor

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99755-59-6

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Rotigotine.cdx

$$$$
PD 151746 .cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (1,008)
1008

>  <Formula> (1,008)
C23H34N3Na2O10P

>  <MolWeight> (1,008)
589.483461

>  <Item Name> (1,008)
Phosphoramidon Disodium Salt

>  <Catalog Number> (1,008)
S7382

>  <Synonyms> (1,008)
N/A

>  <Target> (1,008)
Others

>  <Form> (1,008)
Disodium Salt

>  <URL> (1,008)
http://www.selleckchem.com/products/phosphoramidon-disodium-salt.html

>  <CAS Number> (1,008)
164204-38-0

>  <ALogP> (1,008)
0.472

>  <HBA_Count> (1,008)
4

>  <HBD_Count> (1,008)
6

>  <Num_RotatableBonds> (1,008)
11

>  <Name> (1,008)
Phosphoramidon disodium salt.cdx

$$$$
Digoxin .cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (1,009)
1009

>  <Formula> (1,009)
C41H64O14

>  <MolWeight> (1,009)
780.93846

>  <Item Name> (1,009)
Digoxin

>  <Catalog Number> (1,009)
S4290

>  <Synonyms> (1,009)
N/A

>  <Target> (1,009)
Sodium Channel

>  <Form> (1,009)
Free Base

>  <URL> (1,009)
http://www.selleckchem.com/products/digoxin.html

>  <CAS Number> (1,009)
20830-75-5

>  <ALogP> (1,009)
1.999

>  <HBA_Count> (1,009)
8

>  <HBD_Count> (1,009)
5

>  <Num_RotatableBonds> (1,009)
7

>  <Name> (1,009)
Digoxin .cdx

$$$$
Dicoumarol.cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (1,010)
1010

>  <Formula> (1,010)
C19H12O6

>  <MolWeight> (1,010)
336.29498

>  <Item Name> (1,010)
Dicoumarol

>  <Catalog Number> (1,010)
S4299

>  <Synonyms> (1,010)
Dicumarol

>  <Target> (1,010)
Others

>  <Form> (1,010)
Free Base

>  <URL> (1,010)
http://www.selleckchem.com/products/dicoumarol.html

>  <CAS Number> (1,010)
66-76-2

>  <ALogP> (1,010)
2.789

>  <HBA_Count> (1,010)
4

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2

>  <Num_RotatableBonds> (1,010)
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>  <Name> (1,010)
Dicoumarol.cdx

$$$$
SF1670 (PTEN inhibitor).cdx
csChFnd80/08181710252D

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csChFnd80/08181710252D

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M  END
>  <Mol_ID> (1,015)
1015

>  <Formula> (1,015)
C15H13N3OS2

>  <MolWeight> (1,015)
315.41322

>  <Item Name> (1,015)
Optovin

>  <Catalog Number> (1,015)
S8073

>  <Synonyms> (1,015)
N/A

>  <Target> (1,015)
Calcium Channel

>  <Form> (1,015)
Free Base

>  <URL> (1,015)
http://www.selleckchem.com/products/optovin.html

>  <CAS Number> (1,015)
348575-88-2

>  <ALogP> (1,015)
2.858

>  <HBA_Count> (1,015)
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>  <HBD_Count> (1,015)
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>  <Name> (1,015)
Optovin.cdx

$$$$
Meclofenamate sodium.cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (1,016)
1016

>  <Formula> (1,016)
C14H10Cl2NNaO2

>  <MolWeight> (1,016)
318.13047

>  <Item Name> (1,016)
Meclofenamate sodium

>  <Catalog Number> (1,016)
S4295

>  <Synonyms> (1,016)
N/A

>  <Target> (1,016)
COX

>  <Form> (1,016)
Sodium Salt

>  <URL> (1,016)
http://www.selleckchem.com/products/meclofenamate-sodium.html

>  <CAS Number> (1,016)
6385-02-0

>  <ALogP> (1,016)
4.915

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2

>  <HBD_Count> (1,016)
1

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4

>  <Name> (1,016)
Meclofenamate sodium.cdx

$$$$
Mefloquine hydrochloride.cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (1,017)
1017

>  <Formula> (1,017)
C17H17ClF6N2O

>  <MolWeight> (1,017)
414.7730992

>  <Item Name> (1,017)
Mefloquine HCl

>  <Catalog Number> (1,017)
S4420

>  <Synonyms> (1,017)
N/A

>  <Target> (1,017)
Antifection

>  <Form> (1,017)
Hydrochloride

>  <URL> (1,017)
http://www.selleckchem.com/products/mefloquine-hcl.html

>  <CAS Number> (1,017)
51773-92-3

>  <ALogP> (1,017)
4.684

>  <HBA_Count> (1,017)
1

>  <HBD_Count> (1,017)
2

>  <Num_RotatableBonds> (1,017)
4

>  <Name> (1,017)
Mefloquine hydrochloride.cdx

$$$$
NVP-HSP990(HSP990) .cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (1,018)
1018

>  <Formula> (1,018)
C20H18FN5O2

>  <MolWeight> (1,018)
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>  <Item Name> (1,018)
HSP990 (NVP-HSP990)

>  <Catalog Number> (1,018)
S7097

>  <Synonyms> (1,018)
N/A

>  <Target> (1,018)
HSP (e.g. HSP90)

>  <Form> (1,018)
Free Base

>  <URL> (1,018)
http://www.selleckchem.com/products/hsp990-nvp-hsp990.html

>  <CAS Number> (1,018)
934343-74-5

>  <ALogP> (1,018)
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>  <Name> (1,018)
NVP-HSP990(HSP990) .cdx

$$$$
3-deazaneplanocin A (DZNeP).cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (1,019)
1019

>  <Formula> (1,019)
C12H15ClN4O3

>  <MolWeight> (1,019)
298.7255

>  <Item Name> (1,019)
3-deazaneplanocin A (DZNeP) HCl

>  <Catalog Number> (1,019)
S7120

>  <Synonyms> (1,019)
N/A

>  <Target> (1,019)
Histone Methyltransferase

>  <Form> (1,019)
Hydrochloride 

>  <URL> (1,019)
http://www.selleckchem.com/products/3-deazaneplanocin-a-dznep.html

>  <CAS Number> (1,019)
120964-45-6

>  <ALogP> (1,019)
-0.776

>  <HBA_Count> (1,019)
2

>  <HBD_Count> (1,019)
4

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>  <Name> (1,019)
3-deazaneplanocin A (DZNeP).cdx

$$$$
Aliskiren hemifumarate.cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (1,020)
1020

>  <Formula> (1,020)
C64H110N6O16

>  <MolWeight> (1,020)
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>  <Item Name> (1,020)
Aliskiren Hemifumarate

>  <Catalog Number> (1,020)
S2199

>  <Synonyms> (1,020)
N/A

>  <Target> (1,020)
RAAS

>  <Form> (1,020)
fumarate salt

>  <URL> (1,020)
http://www.selleckchem.com/products/Aliskiren-hemifumarate.html

>  <CAS Number> (1,020)
173334-58-2

>  <ALogP> (1,020)
1.735

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8

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40

>  <Name> (1,020)
Aliskiren hemifumarate.cdx

$$$$
BIBW2992 (Afatinib).cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (1,021)
1021

>  <Formula> (1,021)
C24H25ClFN5O3

>  <MolWeight> (1,021)
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>  <Item Name> (1,021)
Afatinib (BIBW2992)

>  <Catalog Number> (1,021)
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>  <Synonyms> (1,021)
N/A

>  <Target> (1,021)
EGFR

>  <Form> (1,021)
Free Base

>  <URL> (1,021)
http://www.selleckchem.com/products/BIBW2992.html

>  <CAS Number> (1,021)
439081-18-2

>  <ALogP> (1,021)
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>  <HBA_Count> (1,021)
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>  <HBD_Count> (1,021)
2

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8

>  <Name> (1,021)
BIBW2992 (Afatinib).cdx

$$$$
Nebivolol HCl (R-067555).cdx
csChFnd80/08181710252D

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   14.5240    2.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    2.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    4.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.9559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9488    2.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1613    2.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1613    4.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9488    4.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.3510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0479    3.2684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3216    3.2660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3695    2.1583    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    6.3486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5096    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
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
  9 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  2  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
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 12 27  1  1  0  0  0
  9 28  1  1  0  0  0
 17 29  1  1  0  0  0
 24 30  1  0  0  0  0
 16 31  1  6  0  0  0
M  END
>  <Mol_ID> (1,022)
1022

>  <Formula> (1,022)
C22H26ClF2NO4

>  <MolWeight> (1,022)
441.8959464

>  <Item Name> (1,022)
Nebivolol HCl

>  <Catalog Number> (1,022)
S1549

>  <Synonyms> (1,022)
N/A

>  <Target> (1,022)
Adrenergic Receptor

>  <Form> (1,022)
Hydrochloride

>  <URL> (1,022)
http://www.selleckchem.com/products/Nebivolol(Bystolic).html

>  <CAS Number> (1,022)
152520-56-4

>  <ALogP> (1,022)
3.939

>  <HBA_Count> (1,022)
2

>  <HBD_Count> (1,022)
3

>  <Num_RotatableBonds> (1,022)
6

>  <Name> (1,022)
Nebivolol HCl (R-067555).cdx

$$$$
Ouabain Octahydrate.cdx
csChFnd80/08181710252D

 51 48  0  0  0  0  0  0  0  0999 V2000
    9.0948    4.5316    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2785    5.1587    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0574    3.1348    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8996    5.1899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0596    5.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4579    4.4833    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2516    6.5794    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2458    2.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8430    2.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6137    4.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6822    5.1751    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4516    3.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5223    7.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6399    3.1278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7160    6.5783    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0453    4.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8118    3.7682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0783    6.9892    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.8824    5.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5452    8.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7288    9.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9292    8.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5596   10.6017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9486   10.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0860   10.9662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2912    3.8403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5729    6.0162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7053    5.8803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7019    7.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0428    1.7444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4480    2.4210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1621    2.4588    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4696    1.2335    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5623    3.6593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0702    1.2753    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1313    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1361    3.7027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3893    2.4973    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3014    0.0483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4421    4.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8307    6.5738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0405    7.2794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.4949   31.6810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.7470   31.6810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.6210   21.9331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8731   21.9331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.3689   21.9331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9991   31.6810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.6714   12.1852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9235   12.1852    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
  1  5  1  1  0  0  0
  2 26  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3 30  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 28  1  1  0  0  0
  4 10  1  0  0  0  0
  6 27  1  1  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  1  0  0  0
 13 15  1  0  0  0  0
 14 31  1  1  0  0  0
 15 18  1  0  0  0  0
 15 29  1  1  0  0  0
 16 19  1  0  0  0  0
 18 20  1  1  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  1  0  0  0
 33 36  1  6  0  0  0
 34 37  1  0  0  0  0
 35 38  1  0  0  0  0
 35 39  1  6  0  0  0
 37 40  1  6  0  0  0
 37 38  1  0  0  0  0
 38 41  1  1  0  0  0
  5 42  1  0  0  0  0
  7 43  1  6  0  0  0
 10 14  1  0  0  0  0
 35 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,023)
1023

>  <Formula> (1,023)
C29H60O20

>  <MolWeight> (1,023)
728.7747

>  <Item Name> (1,023)
Ouabain

>  <Catalog Number> (1,023)
S4016

>  <Synonyms> (1,023)
N/A

>  <Target> (1,023)
Sodium Channel

>  <Form> (1,023)
8hydrate

>  <URL> (1,023)
http://www.selleckchem.com/products/ouabain.html

>  <CAS Number> (1,023)
630-60-4

>  <ALogP> (1,023)
-3.829

>  <HBA_Count> (1,023)
4

>  <HBD_Count> (1,023)
6

>  <Num_RotatableBonds> (1,023)
4

>  <Name> (1,023)
Ouabain Octahydrate.cdx

$$$$
Rosuvastatin calcium.cdx
csChFnd80/08181710252D

 67 68  0  0  0  0  0  0  0  0999 V2000
    2.6124    4.9098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8291    2.8024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0457    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0457    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8291    5.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8291    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6167    7.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0415    7.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2582    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2582    7.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4706    7.7146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4706    9.1146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6831    7.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8955    7.7146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1079    7.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3204    7.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5328    7.0146    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.3204    9.1146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   28.1039    4.9098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.1039    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8872    2.8024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.6706    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.6748    7.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4581    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4581    7.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2457    7.7146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.2457    9.1146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0333    7.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.0248    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0248    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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N/A

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JAK

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Temsirolimus.cdx
csChFnd80/08181710252D

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csChFnd80/08181710252D

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csChFnd80/08181710252D

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JAK

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$$$$
Mupirocin .cdx
csChFnd80/08181710252D

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csChFnd80/08181710252D

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LCL161.cdx
csChFnd80/08181710252D

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 30 34  2  0  0  0  0
 31 35  1  1  0  0  0
M  END
>  <Mol_ID> (1,036)
1036

>  <Formula> (1,036)
C26H33FN4O3S

>  <MolWeight> (1,036)
500.6286232

>  <Item Name> (1,036)
LCL161

>  <Catalog Number> (1,036)
S7009

>  <Synonyms> (1,036)
N/A

>  <Target> (1,036)
IAP

>  <Form> (1,036)
Free Base

>  <URL> (1,036)
http://www.selleckchem.com/products/lcl161.html

>  <CAS Number> (1,036)
1005342-46-0

>  <ALogP> (1,036)
3.785

>  <HBA_Count> (1,036)
4

>  <HBD_Count> (1,036)
2

>  <Num_RotatableBonds> (1,036)
8

>  <Name> (1,036)
LCL161.cdx

$$$$
K-Ras(G12C) inhibitor 12.cdx
csChFnd80/08181710252D

 23 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,037)
1037

>  <Formula> (1,037)
C15H17ClIN3O3

>  <MolWeight> (1,037)
449.67125

>  <Item Name> (1,037)
K-Ras(G12C) inhibitor 12

>  <Catalog Number> (1,037)
S7331

>  <Synonyms> (1,037)
N/A

>  <Target> (1,037)
Rho

>  <Form> (1,037)
Free Base

>  <URL> (1,037)
http://www.selleckchem.com/products/k-ras-g12c-inhibitor-12.html

>  <CAS Number> (1,037)
1469337-95-8

>  <ALogP> (1,037)
1.819

>  <HBA_Count> (1,037)
2

>  <HBD_Count> (1,037)
2

>  <Num_RotatableBonds> (1,037)
4

>  <Name> (1,037)
K-Ras(G12C) inhibitor 12.cdx

$$$$
Tasquinimod .cdx
csChFnd80/08181710252D

 29 31  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> (1,038)
1038

>  <Formula> (1,038)
C20H17F3N2O4

>  <MolWeight> (1,038)
406.3551896

>  <Item Name> (1,038)
Tasquinimod

>  <Catalog Number> (1,038)
S7617

>  <Synonyms> (1,038)
ABR-215050

>  <Target> (1,038)
HDAC

>  <Form> (1,038)
Free Base

>  <URL> (1,038)
http://www.selleckchem.com/products/tasquinimod.html

>  <CAS Number> (1,038)
254964-60-8

>  <ALogP> (1,038)
2.797

>  <HBA_Count> (1,038)
3

>  <HBD_Count> (1,038)
1

>  <Num_RotatableBonds> (1,038)
4

>  <Name> (1,038)
Tasquinimod .cdx

$$$$
AGK 2.cdx
csChFnd80/08181710252D

 30 33  0  0  0  0  0  0  0  0999 V2000
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 25 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,039)
1039

>  <Formula> (1,039)
C23H13Cl2N3O2

>  <MolWeight> (1,039)
434.27422

>  <Item Name> (1,039)
AGK2

>  <Catalog Number> (1,039)
S7577

>  <Synonyms> (1,039)
N/A

>  <Target> (1,039)
Sirtuin

>  <Form> (1,039)
Free Base

>  <URL> (1,039)
http://www.selleckchem.com/products/agk2.html

>  <CAS Number> (1,039)
304896-28-4

>  <ALogP> (1,039)
5.641

>  <HBA_Count> (1,039)
3

>  <HBD_Count> (1,039)
1

>  <Num_RotatableBonds> (1,039)
4

>  <Name> (1,039)
AGK 2.cdx

$$$$
Anacardic Acid.cdx
csChFnd80/08181710252D

 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
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M  END
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1040

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C22H36O3

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348.51944

>  <Item Name> (1,040)
Anacardic Acid

>  <Catalog Number> (1,040)
S7582

>  <Synonyms> (1,040)
6-pentadecylsalicylic Acid

>  <Target> (1,040)
Histone Acetyltransferase

>  <Form> (1,040)
Free Base

>  <URL> (1,040)
http://www.selleckchem.com/products/anacardic-acid.html

>  <CAS Number> (1,040)
16611-84-0

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Anacardic Acid.cdx

$$$$
GNF5837.cdx
csChFnd80/08181710252D

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>  <Mol_ID> (1,041)
1041

>  <Formula> (1,041)
C28H21F4N5O2

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>  <Item Name> (1,041)
GNF-5837

>  <Catalog Number> (1,041)
S7519

>  <Synonyms> (1,041)
N/A

>  <Target> (1,041)
Trk receptor

>  <Form> (1,041)
Free Base

>  <URL> (1,041)
http://www.selleckchem.com/products/gnf-5837.html

>  <CAS Number> (1,041)
1033769-28-6

>  <ALogP> (1,041)
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>  <Name> (1,041)
GNF5837.cdx

$$$$
PD128907.cdx
csChFnd80/08181710252D

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>  <Mol_ID> (1,042)
1042

>  <Formula> (1,042)
C14H20ClNO3

>  <MolWeight> (1,042)
285.7665

>  <Item Name> (1,042)
PD128907 HCl

>  <Catalog Number> (1,042)
S2168

>  <Synonyms> (1,042)
PD128907

>  <Target> (1,042)
Dopamine Receptor

>  <Form> (1,042)
Hydrochloride 

>  <URL> (1,042)
http://www.selleckchem.com/products/PD-128907.html

>  <CAS Number> (1,042)
112960-16-4

>  <ALogP> (1,042)
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1

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2

>  <Name> (1,042)
PD128907.cdx

$$$$
WS6 .cdx
csChFnd80/08181710252D

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hydrobromide salt

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levobupivacaine hydrochloride.cdx
csChFnd80/08181710252D

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Sodium Channel

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$$$$
WS3.cdx
csChFnd80/08181710252D

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$$$$
Cerdulatinib (PRT-062070).cdx
csChFnd80/08181710252D

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$$$$
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csChFnd80/08181710252D

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Histone Methyltransferase

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BRD4770.cdx

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csChFnd80/08181710252D

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HIF

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$$$$
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M  END
>  <Mol_ID> (1,105)
1105

>  <Formula> (1,105)
C22H30ClN3O3S2

>  <MolWeight> (1,105)
484.0749

>  <Item Name> (1,105)
FTI 277 HCl

>  <Catalog Number> (1,105)
S7465

>  <Synonyms> (1,105)
N/A

>  <Target> (1,105)
Transferase

>  <Form> (1,105)
hydrochloride salt

>  <URL> (1,105)
http://www.selleckchem.com/products/fti-277-hcl.html

>  <CAS Number> (1,105)
180977-34-8

>  <ALogP> (1,105)
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FTI 277 HCl.cdx

$$$$
GKT137831.cdx
csChFnd80/08181710252D

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>  <Mol_ID> (1,106)
1106

>  <Formula> (1,106)
C21H19ClN4O2

>  <MolWeight> (1,106)
394.85416

>  <Item Name> (1,106)
GKT137831

>  <Catalog Number> (1,106)
S7171

>  <Synonyms> (1,106)
N/A

>  <Target> (1,106)
NADPH oxidase

>  <Form> (1,106)
Free Base

>  <URL> (1,106)
http://www.selleckchem.com/products/gkt137831.html

>  <CAS Number> (1,106)
1218942-37-0

>  <ALogP> (1,106)
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3

>  <Name> (1,106)
GKT137831.cdx

$$$$
SBE 13 hydrochloride.cdx
csChFnd80/08181710252D

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>  <Mol_ID> (1,107)
1107

>  <Formula> (1,107)
C24H28Cl2N2O4

>  <MolWeight> (1,107)
479.39612

>  <Item Name> (1,107)
SBE 13 HCl

>  <Catalog Number> (1,107)
S7720

>  <Synonyms> (1,107)
N/A

>  <Target> (1,107)
PLK

>  <Form> (1,107)
Hydrochloride

>  <URL> (1,107)
http://www.selleckchem.com/products/sbe-13-hcl.html

>  <CAS Number> (1,107)
1052532-15-6

>  <ALogP> (1,107)
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>  <Name> (1,107)
SBE 13 hydrochloride.cdx

$$$$
Bikinin.cdx
csChFnd80/08181710252D

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>  <Mol_ID> (1,108)
1108

>  <Formula> (1,108)
C9H9BrN2O3

>  <MolWeight> (1,108)
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Bikinin

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S7722

>  <Synonyms> (1,108)
N/A

>  <Target> (1,108)
GSK-3

>  <Form> (1,108)
Free Base

>  <URL> (1,108)
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>  <CAS Number> (1,108)
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>  <ALogP> (1,108)
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>  <Name> (1,108)
Bikinin.cdx

$$$$
SD208.cdx
csChFnd80/08181710252D

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>  <Mol_ID> (1,109)
1109

>  <Formula> (1,109)
C17H10ClFN6

>  <MolWeight> (1,109)
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>  <Item Name> (1,109)
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>  <Catalog Number> (1,109)
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>  <Synonyms> (1,109)
N/A

>  <Target> (1,109)
TGF-beta/Smad

>  <Form> (1,109)
Free Base

>  <URL> (1,109)
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>  <CAS Number> (1,109)
627536-09-8

>  <ALogP> (1,109)
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>  <Name> (1,109)
SD208.cdx

$$$$
LFM-A13.cdx
csChFnd80/08181710252D

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csChFnd80/08181710252D

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C21H22Cl2FN5O

>  <MolWeight> (1,132)
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>  <Item Name> (1,132)
Crizotinib (PF-02341066)

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S1068

>  <Synonyms> (1,132)
N/A

>  <Target> (1,132)
c-Met, ALK

>  <Form> (1,132)
Free Base

>  <URL> (1,132)
http://www.selleckchem.com/products/PF-2341066.html

>  <CAS Number> (1,132)
877399-52-5, 877399-53-6 (acetate)

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PF-2341066.cdx

$$$$
PD-0332991 hydrochloride.cdx
csChFnd80/08181710252D

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>  <Mol_ID> (1,133)
1133

>  <Formula> (1,133)
C24H30ClN7O2

>  <MolWeight> (1,133)
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PD 0332991 (Palbociclib) HCl

>  <Catalog Number> (1,133)
S1116

>  <Synonyms> (1,133)
N/A

>  <Target> (1,133)
CDK

>  <Form> (1,133)
Hydrochloride

>  <URL> (1,133)
http://www.selleckchem.com/products/PD-0332991.html

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827022-32-2, 571190-30-2 (free base)

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PD-0332991 hydrochloride.cdx

$$$$
S-crizotinib.cdx
csChFnd80/08181710252D

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>  <Mol_ID> (1,134)
1134

>  <Formula> (1,134)
C21H22Cl2FN5O

>  <MolWeight> (1,134)
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(S)-crizotinib

>  <Catalog Number> (1,134)
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N/A

>  <Target> (1,134)
MTH1

>  <Form> (1,134)
Free Base

>  <URL> (1,134)
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>  <CAS Number> (1,134)
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>  <ALogP> (1,134)
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S-crizotinib.cdx

$$$$
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csChFnd80/08181710252D

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>  <Mol_ID> (1,135)
1135

>  <Formula> (1,135)
C15H11NO3S2

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S7771

>  <Synonyms> (1,135)
N/A

>  <Target> (1,135)
Others

>  <Form> (1,135)
Free Base

>  <URL> (1,135)
http://www.selleckchem.com/products/stf-083010.html

>  <CAS Number> (1,135)
307543-71-1

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STF-083010.cdx

$$$$
FRAX597.cdx
csChFnd80/08181710252D

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csChFnd80/08181710252D

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TGF-beta/Smad

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$$$$
Purvalanol A.cdx
csChFnd80/08181710252D

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CDK

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csChFnd80/08181710252D

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NU1025.cdx
csChFnd80/08181710252D

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c-Met

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>  <Formula> (1,181)
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KN-93 Phosphate

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>  <Target> (1,181)
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

>  <Form> (1,182)
 phosphate &monohydrate

>  <URL> (1,182)
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Gamma-secretase

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$$$$
PD-L1 inhibitor 2.cdx
csChFnd80/08181710252D

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PD-1/PD-L1

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PD-L1 inhibitor 2.cdx

$$$$
Tiplaxtinin(PAI-039).cdx
csChFnd80/08181710252D

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>  <Target> (1,201)
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Tiplaxtinin(PAI-039).cdx

$$$$
GSK2801.cdx
csChFnd80/08181710252D

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csChFnd80/08181710252D

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>  <Formula> (1,237)
C22H18Cl2N8

>  <MolWeight> (1,237)
465.33792

>  <Item Name> (1,237)
CHIR-99021

>  <Catalog Number> (1,237)
S1263

>  <Synonyms> (1,237)
CT99021

>  <Target> (1,237)
GSK-3

>  <Form> (1,237)
free base

>  <URL> (1,237)
http://selleckchem.com/products/CHIR-99021.html

>  <CAS Number> (1,237)
252917-06-9

>  <ALogP> (1,237)
4.476

>  <HBA_Count> (1,237)
4

>  <HBD_Count> (1,237)
3

>  <Num_RotatableBonds> (1,237)
7

>  <Name> (1,237)
CHIR-99021.cdx

$$$$
Ticlopidine hydrochloride.cdx
csChFnd80/08181710252D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.1544    4.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5793    4.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,238)
1238

>  <Formula> (1,238)
C14H15Cl2NS

>  <MolWeight> (1,238)
300.2466

>  <Item Name> (1,238)
Ticlopidine hydrochloride

>  <Catalog Number> (1,238)
S1984

>  <Synonyms> (1,238)
N/A

>  <Target> (1,238)
P2 Receptor

>  <Form> (1,238)
Hydrochloride

>  <URL> (1,238)
http://www.selleckchem.com/products/ticlopidine-hydrochloride.html

>  <CAS Number> (1,238)
53885-35-1

>  <ALogP> (1,238)
4.275

>  <HBA_Count> (1,238)
0

>  <HBD_Count> (1,238)
0

>  <Num_RotatableBonds> (1,238)
2

>  <Name> (1,238)
Ticlopidine hydrochloride.cdx

$$$$
Disodium Cromoglycate.cdx
csChFnd80/08181710252D

 36 37  0  0  0  0  0  0  0  0999 V2000
    3.6289   11.8854    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
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    4.8413    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2620    9.7879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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   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
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  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
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  8  9  2  0  0  0  0
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 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
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 23 24  2  0  0  0  0
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 25 27  1  0  0  0  0
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 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> (1,239)
1239

>  <Formula> (1,239)
C23H14Na2O11

>  <MolWeight> (1,239)
512.3302

>  <Item Name> (1,239)
Disodium Cromoglycate

>  <Catalog Number> (1,239)
S1911

>  <Synonyms> (1,239)
Gynazole

>  <Target> (1,239)
Calcium Channel

>  <Form> (1,239)
Disodium Salt

>  <URL> (1,239)
http://www.selleckchem.com/products/disodium-Cromoglycate.html

>  <CAS Number> (1,239)
15826-37-6

>  <ALogP> (1,239)
-1.178

>  <HBA_Count> (1,239)
6

>  <HBD_Count> (1,239)
1

>  <Num_RotatableBonds> (1,239)
8

>  <Name> (1,239)
Disodium Cromoglycate.cdx

$$$$
Imiquimod.cdx
csChFnd80/08181710252D

 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
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    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
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    2.4249    6.8715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6981    2.3636    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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  8  9  1  0  0  0  0
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 10  3  1  0  0  0  0
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 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
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 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,240)
1240

>  <Formula> (1,240)
C14H16N4

>  <MolWeight> (1,240)
240.30364

>  <Item Name> (1,240)
Imiquimod

>  <Catalog Number> (1,240)
S1211

>  <Synonyms> (1,240)
Aldara

>  <Target> (1,240)
Immunology & Inflammation related

>  <Form> (1,240)
Free Base

>  <URL> (1,240)
http://www.selleckchem.com/products/Imiquimod.html

>  <CAS Number> (1,240)
99011-02-6

>  <ALogP> (1,240)
2.722

>  <HBA_Count> (1,240)
2

>  <HBD_Count> (1,240)
1

>  <Num_RotatableBonds> (1,240)
2

$$$$
Tranexamic acid.cdx
csChFnd80/08181710252D

 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
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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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  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> (1,241)
1241

>  <Formula> (1,241)
C8H15NO2

>  <MolWeight> (1,241)
157.2102

>  <Item Name> (1,241)
Tranexamic acid (Transamin)

>  <Catalog Number> (1,241)
S1875

>  <Synonyms> (1,241)
Cyklokapron

>  <Form> (1,241)
Free Base

>  <URL> (1,241)
http://www.selleckchem.com/products/tranexamic-acid-transamin.html

>  <CAS Number> (1,241)
1197-18-8

>  <ALogP> (1,241)
-1.753

>  <HBA_Count> (1,241)
1

>  <HBD_Count> (1,241)
1

>  <Num_RotatableBonds> (1,241)
2

>  <Name> (1,241)
Tranexamic acid.cdx

$$$$
Flubendazole.cdx
csChFnd80/08181710252D

 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
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    1.2082    4.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    4.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    3.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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 14  4  1  0  0  0  0
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M  END
>  <Mol_ID> (1,242)
1242

>  <Formula> (1,242)
C16H12FN3O3

>  <MolWeight> (1,242)
313.2831832

>  <Item Name> (1,242)
Flubendazole (Flutelmium)

>  <Catalog Number> (1,242)
S1837

>  <Synonyms> (1,242)
N/A

>  <Target> (1,242)
Others

>  <Form> (1,242)
Free Base

>  <URL> (1,242)
http://www.selleckchem.com/products/flubendazole-flutelmium.html

>  <CAS Number> (1,242)
31430-15-6

>  <ALogP> (1,242)
3.26

>  <HBA_Count> (1,242)
4

>  <HBD_Count> (1,242)
2

>  <Num_RotatableBonds> (1,242)
4

>  <Name> (1,242)
Flubendazole.cdx

$$$$
NADIDE.cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (1,243)
1243

>  <Formula> (1,243)
C21H27N7O14P2

>  <MolWeight> (1,243)
663.425102

>  <Item Name> (1,243)
NAD+

>  <Catalog Number> (1,243)
S2518

>  <Synonyms> (1,243)
N/A

>  <Target> (1,243)
Others

>  <Form> (1,243)
Free Base

>  <URL> (1,243)
http://www.selleckchem.com/products/nad.html

>  <CAS Number> (1,243)
53-84-9

>  <ALogP> (1,243)
-4.524

>  <HBA_Count> (1,243)
9

>  <HBD_Count> (1,243)
6

>  <Num_RotatableBonds> (1,243)
11

>  <Name> (1,243)
NADIDE.cdx

$$$$
Streptomycin sulfate.cdx
csChFnd80/08181710252D

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$$$$
Leucovorin Calcium.cdx
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Leucovorin Calcium Pentahydrate

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$$$$
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NOS

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HCl

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Thiamine hydrochloride.cdx
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    6.9585    7.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9268    2.2395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8637    8.2752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0902    6.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8777    1.7781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6780    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6371    8.2752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1936    1.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5288    9.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9810    8.2752    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  2  0  0  0  0
  2  5  2  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  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 15  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 19  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 18 25  1  6  0  0  0
 18 20  1  0  0  0  0
 19 26  1  0  0  0  0
 20 27  1  6  0  0  0
 21 28  1  0  0  0  0
 23 24  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,258)
1258

>  <Formula> (1,258)
C23H28O6

>  <MolWeight> (1,258)
400.46482

>  <Item Name> (1,258)
Schisandrin B

>  <Catalog Number> (1,258)
S3600

>  <Synonyms> (1,258)
N/A

>  <Target> (1,258)
Others

>  <Form> (1,258)
Free Base

>  <URL> (1,258)
http://www.selleckchem.com/products/schisandrin-b.html

>  <CAS Number> (1,258)
61281-37-6

>  <ALogP> (1,258)
5.067

>  <HBA_Count> (1,258)
6

>  <HBD_Count> (1,258)
0

>  <Num_RotatableBonds> (1,258)
4

>  <Name> (1,258)
Schisandrin B.cdx

$$$$
L-NAME HCl.cdx
csChFnd80/08181710252D

 17 15  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.0850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.4850    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    3.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.4850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.5850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.5850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.2850    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.6995    6.6850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.5850    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.6995    2.4850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2274    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  6  0  0  0
  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
  1  9  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 11 12  1  0  0  0  0
 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> (1,259)
1259

>  <Formula> (1,259)
C7H16ClN5O4

>  <MolWeight> (1,259)
269.68604

>  <Item Name> (1,259)
L-NAME HCl

>  <Catalog Number> (1,259)
S2877

>  <Synonyms> (1,259)
N/A

>  <Target> (1,259)
NOS

>  <Form> (1,259)
Hydrochloride

>  <URL> (1,259)
http://www.selleckchem.com/products/l-name-hcl.html

>  <CAS Number> (1,259)
51298-62-5

>  <ALogP> (1,259)
1.463

>  <HBA_Count> (1,259)
2

>  <HBD_Count> (1,259)
3

>  <Num_RotatableBonds> (1,259)
9

>  <Name> (1,259)
L-NAME HCl.cdx

$$$$
Hygromycin B.cdx
csChFnd80/08181710252D

 40 43  0  0  0  0  0  0  0  0999 V2000
    1.2082    8.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.1856    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    6.4856    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    7.1856    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    8.5856    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    9.2856    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207   10.6808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.2832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.0905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.4881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.0929    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6180    4.4121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5961    3.0122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7973    2.2933    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0206    2.9741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0426    4.3740    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3451    2.5206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1857    3.6402    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3451    4.7856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3770    2.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1799    3.0502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7754    0.8983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2049    5.7596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7206    1.7617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8758    2.4221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   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
    8.8758    4.8583    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1733    6.0637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9709    6.0679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3808    3.6402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9709    1.2125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3660    1.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0612    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2709    0.0056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9954    5.8333    0.0000 H   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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  6  0  0  0
  2  8  1  6  0  0  0
  5  9  1  1  0  0  0
  3 10  1  1  0  0  0
  4 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
 16 17  1  0  0  0  0
 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
 28 29  1  0  0  0  0
 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> (1,260)
1260

>  <Formula> (1,260)
C20H37N3O13

>  <MolWeight> (1,260)
527.52008

>  <Item Name> (1,260)
Hygromycin B

>  <Catalog Number> (1,260)
S2908

>  <Synonyms> (1,260)
N/A

>  <Target> (1,260)
Antifection

>  <Form> (1,260)
Free Base

>  <URL> (1,260)
http://www.selleckchem.com/products/hygromycin-b.html

>  <CAS Number> (1,260)
31282-04-9

>  <ALogP> (1,260)
-5.97

>  <HBA_Count> (1,260)
5

>  <HBD_Count> (1,260)
11

>  <Num_RotatableBonds> (1,260)
6

>  <Name> (1,260)
Hygromycin B.cdx

$$$$
Amikacin sulfate.cdx
csChFnd80/08181710252D

 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
    5.5784   10.6070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    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
    4.1870   10.5877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3676    5.6760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9471   13.1775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2726   10.5877    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   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
    5.5784    5.6760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6817    4.4578    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7591    5.6760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4589   11.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2726    9.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2254   13.0116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1032   11.8061    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2902    4.4578    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1870    5.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3676    3.2523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6772   10.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330   14.2363    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3913   13.0116    0.0000 C   0  0  2  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
    2.1415   14.2363    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1870   15.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.0116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.9467    6.1955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3467    6.1955    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.3467    7.5955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3467    4.7955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7418    6.1955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5075    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9075    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.9075    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9075    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3026    1.4000    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  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  9  4  1  6  0  0  0
  5 10  1  0  0  0  0
  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
  9 14  1  0  0  0  0
 10 15  1  1  0  0  0
 11 16  1  0  0  0  0
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 18 12  1  6  0  0  0
 13 19  1  0  0  0  0
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 16 23  1  6  0  0  0
 18 24  1  0  0  0  0
 18 25  1  0  0  0  0
 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> (1,261)
1261

>  <Formula> (1,261)
C22H47N5O21S2

>  <MolWeight> (1,261)
781.75948

>  <Item Name> (1,261)
Amikacin disulfate

>  <Catalog Number> (1,261)
S3065

>  <Synonyms> (1,261)
N/A

>  <Target> (1,261)
Antifection

>  <Form> (1,261)
Sulfate

>  <URL> (1,261)
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Amikacin sulfate.cdx

$$$$
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Antifection

>  <Form> (1,262)
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$$$$
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$$$$
LIQUID PRED (Lisinopril).cdx
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$$$$
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M  END
>  <Mol_ID> (1,266)
1266

>  <Formula> (1,266)
C22H33N3O6

>  <MolWeight> (1,266)
435.51392

>  <Item Name> (1,266)
Cilazapril monohydrate (Inhibace)

>  <Catalog Number> (1,266)
S2081

>  <Synonyms> (1,266)
N/A

>  <Target> (1,266)
RAAS

>  <Form> (1,266)
Monohydrate

>  <URL> (1,266)
http://www.selleckchem.com/products/cilazapril-monohydrate-inhibace.html

>  <CAS Number> (1,266)
92077-78-6

>  <ALogP> (1,266)
-0.922

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>  <Name> (1,266)
Cilazapril monohydrate.cdx

$$$$
Fosinopril sodium.cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (1,267)
1267

>  <Formula> (1,267)
C30H45NNaO7P

>  <MolWeight> (1,267)
585.644331

>  <Item Name> (1,267)
Fosinopril sodium (Monopril)

>  <Catalog Number> (1,267)
S2095

>  <Synonyms> (1,267)
N/A

>  <Target> (1,267)
RAAS

>  <Form> (1,267)
Sodium Salt 

>  <URL> (1,267)
http://www.selleckchem.com/products/fosinopril-sodium-monopril.html

>  <CAS Number> (1,267)
88889-14-9

>  <ALogP> (1,267)
4.129

>  <HBA_Count> (1,267)
5

>  <HBD_Count> (1,267)
0

>  <Num_RotatableBonds> (1,267)
15

>  <Name> (1,267)
Fosinopril sodium.cdx

$$$$
Dichlorphenamide.cdx
csChFnd80/08181710252D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.3951    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,268)
1268

>  <Formula> (1,268)
C6H6Cl2N2O4S2

>  <MolWeight> (1,268)
305.15884

>  <Item Name> (1,268)
Dichlorphenamide (Diclofenamide)

>  <Catalog Number> (1,268)
S2177

>  <Synonyms> (1,268)
Diclofenamide

>  <Target> (1,268)
Others

>  <Form> (1,268)
Free Base

>  <URL> (1,268)
http://www.selleckchem.com/products/Dichlorphenamide(Diclofenamide).html

>  <CAS Number> (1,268)
120-97-8

>  <ALogP> (1,268)
0.569

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4

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2

>  <Num_RotatableBonds> (1,268)
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>  <Name> (1,268)
Dichlorphenamide.cdx

$$$$
Tobramycin.cdx
csChFnd80/08181710252D

 34 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,269)
1269

>  <Formula> (1,269)
C18H37N5O9

>  <MolWeight> (1,269)
467.51448

>  <Item Name> (1,269)
Tobramycin

>  <Catalog Number> (1,269)
S2514

>  <Synonyms> (1,269)
N/A

>  <Target> (1,269)
Antifection

>  <Form> (1,269)
Free Base

>  <URL> (1,269)
http://www.selleckchem.com/products/Tobramycin(free-base).html

>  <CAS Number> (1,269)
32986-56-4

>  <ALogP> (1,269)
-6.86

>  <HBA_Count> (1,269)
4

>  <HBD_Count> (1,269)
10

>  <Num_RotatableBonds> (1,269)
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>  <Name> (1,269)
Tobramycin.cdx

$$$$
Vancomycin hydrochloride.cdx
csChFnd80/08181710252D

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C66H76Cl3N9O24

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Vancomycin HCl (Vancocin)

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S2575

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N/A

>  <Target> (1,270)
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HCl

>  <URL> (1,270)
http://www.selleckchem.com/products/vancomycin-hydrochloride-vancocin.html

>  <CAS Number> (1,270)
1404-93-9

>  <ALogP> (1,270)
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>  <Name> (1,270)
Vancomycin hydrochloride.cdx

$$$$
PJ34.cdx
csChFnd80/08181710252D

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PARP

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http://www.selleckchem.com/products/pj34.html

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344458-15-7

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PJ34.cdx

$$$$
Clevudine.cdx
csChFnd80/08181710252D

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>  <Item Name> (1,282)
Gabapentin Hydrochloride

>  <Catalog Number> (1,282)
S1338

>  <Synonyms> (1,282)
Gabarone, Neurontin

>  <Target> (1,282)
GABA Receptor

>  <Form> (1,282)
Hydrochloride

>  <URL> (1,282)
http://www.selleckchem.com/products/Gabapentin.html

>  <CAS Number> (1,282)
60142-95-2

>  <ALogP> (1,282)
-1.104

>  <HBA_Count> (1,282)
1

>  <HBD_Count> (1,282)
1

>  <Num_RotatableBonds> (1,282)
3

>  <Name> (1,282)
Gabapentin hcl.cdx

$$$$
Galanthamine hydrobromide.cdx
csChFnd80/08181710252D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.1927    4.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    5.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    5.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3927    4.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    2.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    2.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5621    4.4562    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7085    5.8486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4295    6.4180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6947    3.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9737    4.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1200    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9874    6.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    6.5858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3946    6.1626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    1.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2621    3.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2621    1.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5450    1.3779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7634    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6984    2.2839    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
  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
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9  2  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  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
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  1  1  0  0  0
  6 17  1  0  0  0  0
  7 18  1  6  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,283)
1283

>  <Formula> (1,283)
C17H22BrNO3

>  <MolWeight> (1,283)
368.26548

>  <Item Name> (1,283)
Galanthamine hydrobromide

>  <Catalog Number> (1,283)
S1339

>  <Synonyms> (1,283)
Reminyl

>  <Target> (1,283)
AChR
mAChRs

>  <Form> (1,283)
Hydrobromide

>  <URL> (1,283)
http://www.selleckchem.com/products/Galanthamine-hydrobromide.html

>  <CAS Number> (1,283)
1953-04-4

>  <ALogP> (1,283)
1.933

>  <HBA_Count> (1,283)
2

>  <HBD_Count> (1,283)
1

>  <Num_RotatableBonds> (1,283)
1

>  <Name> (1,283)
Galanthamine hydrobromide.cdx

$$$$
Dorzolamide HCL.cdx
csChFnd80/08181710252D

 20 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.0124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9646    1.4798    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    3.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.4076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    2.6124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5826    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106    0.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5570    2.4534    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  2  0  0  0  0
  5  6  1  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
  6 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  1  0  0  0  0
  2 17  1  1  0  0  0
  3 18  2  0  0  0  0
  3 19  2  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,284)
1284

>  <Formula> (1,284)
C10H17ClN2O4S3

>  <MolWeight> (1,284)
360.90098

>  <Item Name> (1,284)
Dorzolamide HCL

>  <Catalog Number> (1,284)
S1375

>  <Synonyms> (1,284)
Trusopt, Cosopt

>  <Target> (1,284)
Carbonic Anhydrase

>  <Form> (1,284)
Hydrochloride

>  <URL> (1,284)
http://www.selleckchem.com/products/Dorzolamide-HCL.html

>  <CAS Number> (1,284)
130693-82-2

>  <ALogP> (1,284)
0.527

>  <HBA_Count> (1,284)
4

>  <HBD_Count> (1,284)
2

>  <Num_RotatableBonds> (1,284)
3

>  <Name> (1,284)
Dorzolamide HCL.cdx

$$$$
Mizoribine.cdx
csChFnd80/08181710252D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.1414    3.2474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7891    3.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0266    2.4356    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9077    1.3476    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2147    1.8493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2256    4.1254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6334    2.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5466    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3847    1.0895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5779    3.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3404    4.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3670    6.2533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4935    3.8401    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
  3  7  1  1  0  0  0
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  4  9  1  6  0  0  0
  5 10  1  6  0  0  0
  6 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  6  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
>  <Mol_ID> (1,285)
1285

>  <Formula> (1,285)
C9H13N3O6

>  <MolWeight> (1,285)
259.21602

>  <Item Name> (1,285)
Mizoribine (Bredinin)

>  <Catalog Number> (1,285)
S1384

>  <Synonyms> (1,285)
HE 69

>  <Target> (1,285)
DNA/RNA Synthesis

>  <Form> (1,285)
Free Base

>  <URL> (1,285)
http://www.selleckchem.com/products/Mizoribine.html

>  <CAS Number> (1,285)
50924-49-7

>  <ALogP> (1,285)
-2.409

>  <HBA_Count> (1,285)
3

>  <HBD_Count> (1,285)
5

>  <Num_RotatableBonds> (1,285)
3

>  <Name> (1,285)
Mizoribine.cdx

$$$$
Varenicline tartrate.cdx
csChFnd80/08181710252D

 26 28  0  0  0  0  0  0  0  0999 V2000
   11.9597    2.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1721    3.1637    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7515    3.1612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9597    1.0685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3804    2.4661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5886    3.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7968    2.4661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1721    4.5588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3804    1.0709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5886    4.5588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6875    1.5303    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3846    1.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9829    2.2843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2659    2.8430    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6875    4.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5515    2.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9952    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3055    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1859    3.4352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  2  0  0  0  0
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  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  6  0  0  0
  5  9  1  6  0  0  0
  6 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
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 14 16  1  0  0  0  0
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 16 18  1  0  0  0  0
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 13 19  1  0  0  0  0
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 20 21  1  0  0  0  0
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 22 12  1  0  0  0  0
 20 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
M  END
>  <Mol_ID> (1,286)
1286

>  <Formula> (1,286)
C17H19N3O6

>  <MolWeight> (1,286)
361.34926

>  <Item Name> (1,286)
Varenicline tartrate

>  <Catalog Number> (1,286)
S1440

>  <Synonyms> (1,286)
Chantix, Champix

>  <Target> (1,286)
AChR

>  <Form> (1,286)
Tartrate

>  <URL> (1,286)
http://www.selleckchem.com/products/Varenicline-tartrate.html

>  <CAS Number> (1,286)
375815-87-5

>  <ALogP> (1,286)
-3.33

>  <HBA_Count> (1,286)
4

>  <HBD_Count> (1,286)
3

>  <Num_RotatableBonds> (1,286)
3

>  <Name> (1,286)
Varenicline tartrate.cdx

$$$$
ACEON (perindopril erbumine).cdx
csChFnd80/08181710252D

 33 33  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6289    2.1944    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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   11.5470    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4838    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0512    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9124    4.7968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7082    0.6890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0938    5.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3062    6.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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Perindopril Erbumine (Aceon)

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Perindopril, Coversyl

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RAAS

>  <Form> (1,287)
t-Butylamine

>  <URL> (1,287)
http://www.selleckchem.com/products/Perindopril-Erbumine(Aceon).html

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107133-36-8

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ACEON (perindopril erbumine).cdx

$$$$
NEOPROFEN (ibuprofen lysine).cdx
csChFnd80/08181710252D

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Ibuprofen Lysine (NeoProfen)

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S1518

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NeoProfen

>  <Target> (1,288)
COX

>  <Form> (1,288)
Lysine

>  <URL> (1,288)
http://www.selleckchem.com/products/Ibuprofen-Lysine(Motrin).html

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57469-77-9

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NEOPROFEN (ibuprofen lysine).cdx

$$$$
P529.cdx
csChFnd80/08181710252D

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>  <Item Name> (1,289)
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P529

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mTOR

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Free Base

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http://www.selleckchem.com/products/Palomid-529-P529.html

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>  <Name> (1,289)
P529.cdx

$$$$

csChFnd80/08181710252D

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Abacavir sulfate

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S3165

>  <Synonyms> (1,290)
N/A

>  <Target> (1,290)
Reverse Transcriptase

>  <Form> (1,290)
Sulfate

>  <URL> (1,290)
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>  <CAS Number> (1,290)
188062-50-2

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8

$$$$
Oxacillin sodium monohydrate.cdx
csChFnd80/08181710252D

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C4H7NaO2

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Sodium butyrate

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S1999

>  <Synonyms> (1,297)
Butyric acid sodium salt

>  <Target> (1,297)
HDAC

>  <Form> (1,297)
Sodium Salt

>  <URL> (1,297)
http://www.selleckchem.com/products/Sodium-butyrate.html

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$$$$
Sodium orthovanadate.cdx
csChFnd80/08181710252D

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Na3O4V

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Sodium orthovanadate

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S2000

>  <Synonyms> (1,298)
N/A

>  <Target> (1,298)
ATPase

>  <Form> (1,298)
Sodium Salt

>  <URL> (1,298)
http://www.selleckchem.com/products/Sodium-orthovanadate.html

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13721-39-6

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Sodium orthovanadate.cdx

$$$$
Taurine.cdx
csChFnd80/08181710252D

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C2H7NO3S

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Taurine

>  <Catalog Number> (1,299)
S2008

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2-Aminoethanesulfonic acid

>  <Target> (1,299)
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>  <Form> (1,299)
Free Base

>  <URL> (1,299)
http://www.selleckchem.com/products/Taurine.html

>  <CAS Number> (1,299)
107-35-7

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Taurine.cdx

$$$$
Tanshinone I.cdx
csChFnd80/08181710252D

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1300

>  <Formula> (1,300)
C18H12O3

>  <MolWeight> (1,300)
276.28608

>  <Item Name> (1,300)
Tanshinone I

>  <Catalog Number> (1,300)
S2364

>  <Synonyms> (1,300)
N/A

>  <Target> (1,300)
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>  <Form> (1,300)
Free Base

>  <URL> (1,300)
http://www.selleckchem.com/products/Tanshinone-I.html

>  <CAS Number> (1,300)
568-73-0

>  <ALogP> (1,300)
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Tanshinone I.cdx

$$$$
Lappaconite Hydrobromide.cdx
csChFnd80/08181710252D

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1301

>  <Formula> (1,301)
C32H45BrN2O8

>  <MolWeight> (1,301)
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Lappaconite Hydrobromide

>  <Catalog Number> (1,301)
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>  <Target> (1,301)
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>  <URL> (1,301)
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Lappaconite Hydrobromide.cdx

$$$$
Fudosteine.cdx
csChFnd80/08181710252D

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>  <Formula> (1,302)
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Fudosteine

>  <Catalog Number> (1,302)
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Fudosteine.cdx

$$$$
NEURONTIN (gabapentin).cdx
csChFnd80/08181710252D

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Fanatrex, Gabarone, Neurontin

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GABA Receptor

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Free Base

>  <URL> (1,303)
http://www.selleckchem.com/products/Gabapentin(Neurontin).html

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60142-96-3

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$$$$
Creatinine.cdx
csChFnd80/08181710252D

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Creatinine.cdx

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Neratinib.cdx
csChFnd80/08181710252D

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>  <Target> (1,305)
HER2, EGFR

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698387-09-6

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$$$$
Daphnetin.cdx
csChFnd80/08181710252D

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C9H6O4

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DNA/RNA Synthesis

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Daphnetin.cdx

$$$$
SB743921.cdx
csChFnd80/08181710252D

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SB 743921HCl

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Kinesin

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Hydrochloride

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$$$$
dihydroartemisinin.cdx
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>  <Target> (1,308)
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71939-50-9

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dihydroartemisinin.cdx

$$$$
Glycyrrhizic acid.cdx
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Glycyrrhizin (Glycyrrhizic Acid)

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N/A

>  <Target> (1,309)
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Free Base

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Glycyrrhizic acid.cdx

$$$$
Limonin.cdx
csChFnd80/08181710252D

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C26H30O8

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Limonin.cdx

$$$$
Oridonin.cdx
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M  END
>  <Mol_ID> (1,311)
1311

>  <Formula> (1,311)
C20H28O6

>  <MolWeight> (1,311)
364.43272

>  <Item Name> (1,311)
Oridonin (Isodonol)

>  <Catalog Number> (1,311)
S2335

>  <Synonyms> (1,311)
Isodonol

>  <Target> (1,311)
Others

>  <Form> (1,311)
Free Base

>  <URL> (1,311)
http://www.selleckchem.com/products/Oridonin(Isodonol).html

>  <CAS Number> (1,311)
28957-04-2

>  <ALogP> (1,311)
0.2

>  <HBA_Count> (1,311)
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>  <HBD_Count> (1,311)
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0

>  <Name> (1,311)
Oridonin.cdx

$$$$
Dihydromyricetin.cdx
csChFnd80/08181710252D

 23 25  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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 17 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,312)
1312

>  <Formula> (1,312)
C15H12O8

>  <MolWeight> (1,312)
320.25098

>  <Item Name> (1,312)
Dihydromyricetin (Ampeloptin)

>  <Catalog Number> (1,312)
S2399

>  <Synonyms> (1,312)
Ampeloptin, Ampelopsin,(+)-Ampelopsin, (+)-Dihydromyricetin

>  <Target> (1,312)
Others

>  <Form> (1,312)
Free Base

>  <URL> (1,312)
http://www.selleckchem.com/products/Dihydromyricetin-Ampeloptin.html

>  <CAS Number> (1,312)
27200-12-0

>  <ALogP> (1,312)
1.237

>  <HBA_Count> (1,312)
2

>  <HBD_Count> (1,312)
6

>  <Num_RotatableBonds> (1,312)
1

>  <Name> (1,312)
Dihydromyricetin.cdx

$$$$
Sophocarpine.cdx
csChFnd80/08181710252D

 22 25  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
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    4.8497    0.6951    0.0000 H   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
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 10  5  1  0  0  0  0
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  8 22  1  6  0  0  0
M  END
>  <Mol_ID> (1,313)
1313

>  <Formula> (1,313)
C15H22N2O

>  <MolWeight> (1,313)
246.34798

>  <Item Name> (1,313)
Sophocarpine

>  <Catalog Number> (1,313)
S2405

>  <Synonyms> (1,313)
N/A

>  <Target> (1,313)
Others

>  <Form> (1,313)
Free Base

>  <URL> (1,313)
http://www.selleckchem.com/products/Sophocarpine.html

>  <CAS Number> (1,313)
6483-15-4

>  <ALogP> (1,313)
1.394

>  <HBA_Count> (1,313)
1

>  <HBD_Count> (1,313)
0

>  <Num_RotatableBonds> (1,313)
0

>  <Name> (1,313)
Sophocarpine.cdx

$$$$
Donepezil HCl.cdx
csChFnd80/08181710252D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.7927    1.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    1.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0927    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4085    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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   13.6662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8787    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.0911    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
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 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,314)
1314

>  <Formula> (1,314)
C24H30ClNO3

>  <MolWeight> (1,314)
415.9529

>  <Item Name> (1,314)
Donepezil HCl (Aricept)

>  <Catalog Number> (1,314)
S2462

>  <Synonyms> (1,314)
N/A

>  <Target> (1,314)
AChR

>  <Form> (1,314)
Hydrochloride

>  <URL> (1,314)
http://www.selleckchem.com/products/Donepezil-hydrochloride(Aricept).html

>  <CAS Number> (1,314)
120011-70-3

>  <ALogP> (1,314)
4.951

>  <HBA_Count> (1,314)
3

>  <HBD_Count> (1,314)
0

>  <Num_RotatableBonds> (1,314)
6

>  <Name> (1,314)
Donepezil HCl.cdx

$$$$
Neostigmine bromide.cdx
csChFnd80/08181710252D

 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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  2  3  1  0  0  0  0
  3  4  2  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> (1,315)
1315

>  <Formula> (1,315)
C12H19BrN2O2

>  <MolWeight> (1,315)
303.19546

>  <Item Name> (1,315)
Neostigmine bromide (Prostigmin)

>  <Catalog Number> (1,315)
S2490

>  <Synonyms> (1,315)
Prostigmin, Vagostigmin

>  <Target> (1,315)
AChR

>  <Form> (1,315)
Bromide

>  <URL> (1,315)
http://www.selleckchem.com/products/Neostigmine-bromide(Prostigmin).html

>  <CAS Number> (1,315)
114-80-7

>  <ALogP> (1,315)
-1.907

>  <HBA_Count> (1,315)
2

>  <HBD_Count> (1,315)
0

>  <Num_RotatableBonds> (1,315)
3

>  <Name> (1,315)
Neostigmine bromide.cdx

$$$$
Salbutamol sulfate.cdx
csChFnd80/08181710252D

 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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Aurora Kinase

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Calcium levofolinate.cdx
csChFnd80/08181710252D

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ADONITOL.cdx
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ADONITOL.cdx

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C10H14N5Na2O13P3

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ATP (Adenosine-Triphosphate)

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Disodium Salt

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987-65-5

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ATP disodium salt.cdx

$$$$
Procarbazine Hydrochloride.cdx
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   10.9204    1.5829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1487    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
  1  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  1  0  0  0  0
  7 12  2  0  0  0  0
  4 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
M  END
>  <Mol_ID> (1,329)
1329

>  <Formula> (1,329)
C12H20ClN3O

>  <MolWeight> (1,329)
257.7597

>  <Item Name> (1,329)
Procarbazine hydrochloride (Matulane)

>  <Catalog Number> (1,329)
S1995

>  <Synonyms> (1,329)
N/A

>  <Target> (1,329)
DNA/RNA

>  <Form> (1,329)
Hydrochloride

>  <URL> (1,329)
http://www.selleckchem.com/products/procarbazine-hydrochloride-matulane.html

>  <CAS Number> (1,329)
366-70-1

>  <ALogP> (1,329)
1.12

>  <HBA_Count> (1,329)
1

>  <HBD_Count> (1,329)
3

>  <Num_RotatableBonds> (1,329)
5

>  <Name> (1,329)
Procarbazine Hydrochloride.cdx

$$$$
SULFAPYRIDINE (sulfapyridine).cdx
csChFnd80/08181710252D

 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 N   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 S   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
    4.1413    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0976    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    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    4.8951    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
  5  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
  9 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  9  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,330)
1330

>  <Formula> (1,330)
C11H11N3O2S

>  <MolWeight> (1,330)
249.28894

>  <Item Name> (1,330)
Sulfapyridine (Dagenan)

>  <Catalog Number> (1,330)
S1617

>  <Synonyms> (1,330)
Coccoclase, Eubasin, Eubasinum, Haptocil

>  <Target> (1,330)
Antifection

>  <Form> (1,330)
Free Base

>  <URL> (1,330)
http://www.selleckchem.com/products/Sulfapyridine(Dagenan).html

>  <CAS Number> (1,330)
144-83-2

>  <ALogP> (1,330)
0.959

>  <HBA_Count> (1,330)
3

>  <HBD_Count> (1,330)
2

>  <Num_RotatableBonds> (1,330)
3

>  <Name> (1,330)
SULFAPYRIDINE (sulfapyridine).cdx

$$$$
RGD peptide.cdx
csChFnd80/08181710252D

 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> (1,331)
1331

>  <Formula> (1,331)
C12H22N6O6

>  <MolWeight> (1,331)
346.33968

>  <Item Name> (1,331)
RGD (Arg-Gly-Asp) Peptides

>  <Catalog Number> (1,331)
S8008

>  <Synonyms> (1,331)
Arginine-Glycine-Aspartic Acid

>  <Target> (1,331)
Integrase

>  <Form> (1,331)
Free Base

>  <URL> (1,331)
http://www.selleckchem.com/products/rgd-arg-gly-asp-peptides.html

>  <CAS Number> (1,331)
99896-85-2

>  <ALogP> (1,331)
-5.846

>  <HBA_Count> (1,331)
4

>  <HBD_Count> (1,331)
5

>  <Num_RotatableBonds> (1,331)
12

>  <Name> (1,331)
RGD peptide.cdx

$$$$
N6-methyladenosine.cdx
csChFnd80/08181710252D

 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> (1,332)
1332

>  <Formula> (1,332)
C11H15N5O4

>  <MolWeight> (1,332)
281.2679

>  <Item Name> (1,332)
N6-methyladenosine (m6A)

>  <Catalog Number> (1,332)
S3190

>  <Synonyms> (1,332)
N/A

>  <Target> (1,332)
Others

>  <Form> (1,332)
Free Base

>  <URL> (1,332)
http://www.selleckchem.com/products/n6-methyladenosine.html

>  <CAS Number> (1,332)
1867-73-8

>  <ALogP> (1,332)
-1.326

>  <HBA_Count> (1,332)
4

>  <HBD_Count> (1,332)
4

>  <Num_RotatableBonds> (1,332)
3

>  <Name> (1,332)
N6-methyladenosine.cdx

$$$$
Doxycycline Hydrochloride.cdx
csChFnd80/08181710252D

 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> (1,333)
1333

>  <Formula> (1,333)
C22H25ClN2O8

>  <MolWeight> (1,333)
480.8955

>  <Item Name> (1,333)
Doxycycline HCl

>  <Catalog Number> (1,333)
S4005

>  <Synonyms> (1,333)
N/A

>  <Target> (1,333)
Others

>  <Form> (1,333)
hydrochloride

>  <URL> (1,333)
http://www.selleckchem.com/products/doxycycline-hcl.html

>  <CAS Number> (1,333)
10592-13-9

>  <ALogP> (1,333)
-0.369

>  <HBA_Count> (1,333)
3

>  <HBD_Count> (1,333)
5

>  <Num_RotatableBonds> (1,333)
2

>  <Name> (1,333)
Doxycycline Hydrochloride.cdx

$$$$
Sodium Fluorophosphate.cdx
csChFnd80/08181710252D

  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> (1,334)
1334

>  <Formula> (1,334)
FNa2O3P

>  <MolWeight> (1,334)
143.9499042

>  <Item Name> (1,334)
Sodium Monofluorophosphate

>  <Catalog Number> (1,334)
S4013

>  <Synonyms> (1,334)
Sodium Fluorophosphate

>  <Target> (1,334)
phosphatase
Others

>  <Form> (1,334)
Disodium salt

>  <URL> (1,334)
http://www.selleckchem.com/products/sodium-monofluorophosphate.html

>  <CAS Number> (1,334)
10163-15-2

>  <ALogP> (1,334)
-2.357

>  <HBA_Count> (1,334)
0

>  <HBD_Count> (1,334)
0

>  <Num_RotatableBonds> (1,334)
0

>  <Name> (1,334)
Sodium Fluorophosphate.cdx

$$$$
netilmicin sulfate.cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (1,335)
1335

>  <Formula> (1,335)
C42H92N10O34S5

>  <MolWeight> (1,335)
1441.55148

>  <Item Name> (1,335)
Netilmicin Sulfate

>  <Catalog Number> (1,335)
S4052

>  <Synonyms> (1,335)
N/A

>  <Target> (1,335)
Antifection

>  <Form> (1,335)
Sulfate

>  <URL> (1,335)
http://www.selleckchem.com/products/netilmicin-sulfate.html

>  <CAS Number> (1,335)
7664-93-9

>  <ALogP> (1,335)
-10.844

>  <HBA_Count> (1,335)
8

>  <HBD_Count> (1,335)
14

>  <Num_RotatableBonds> (1,335)
16

>  <Name> (1,335)
netilmicin sulfate.cdx

$$$$
Pirarubicin.cdx
csChFnd80/08181710252D

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C32H37NO12

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S1393

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>  <Target> (1,336)
Topoisomerase

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Free Base

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Hydroxylase

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Free Base

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Mildronate.cdx

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csChFnd80/08181710252D

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>  <Formula> (1,338)
C14H34Cl2N2O6

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Succinylcholine Chloride Dihydrate

>  <Catalog Number> (1,338)
S4121

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Suxamethonium Chloride Dihydrate

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AChR

>  <Form> (1,338)
Chloride dihydrate

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6101-15-1

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Succinylcholine Chloride Dihydrate.cdx

$$$$
Terbutaline sulfate.cdx
csChFnd80/08181710252D

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>  <Formula> (1,339)
C24H40N2O10S

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Terbutaline Sulfate

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>  <Target> (1,339)
Adrenergic Receptor

>  <Form> (1,339)
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>  <URL> (1,339)
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Terbutaline sulfate.cdx

$$$$
GM6001 (galardin, ilomastat).cdx
csChFnd80/08181710252D

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>  <Formula> (1,340)
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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
csChFnd80/08181710252D

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A   39
3.5H2O
M  END
>  <Mol_ID> (1,341)
1341

>  <Formula> (1,341)
C18H16N8Na2O7RS3

>  <MolWeight> (1,341)
598.54358

>  <Item Name> (1,341)
Ceftriaxone Sodium Trihydrate

>  <Catalog Number> (1,341)
S4158

>  <Synonyms> (1,341)
N/A

>  <Target> (1,341)
Antifection

>  <Form> (1,341)
Free Base

>  <URL> (1,341)
http://www.selleckchem.com/products/ceftriaxone-sodium-trihydrate.html

>  <CAS Number> (1,341)
104376-79-6

>  <ALogP> (1,341)
-1.716

>  <HBA_Count> (1,341)
8

>  <HBD_Count> (1,341)
2

>  <Num_RotatableBonds> (1,341)
8

>  <Name> (1,341)
Ceftriaxone sodium trihydrate.cdx

$$$$
Chloroquine phosphate.cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (1,342)
1342

>  <Formula> (1,342)
C18H32ClN3O8P2

>  <MolWeight> (1,342)
515.862502

>  <Item Name> (1,342)
Chloroquine Phosphate

>  <Catalog Number> (1,342)
S4157

>  <Synonyms> (1,342)
N/A

>  <Target> (1,342)
Others

>  <Form> (1,342)
Diphosphate

>  <URL> (1,342)
http://www.selleckchem.com/products/chloroquine-phosphate.html

>  <CAS Number> (1,342)
50-63-5

>  <ALogP> (1,342)
3.408

>  <HBA_Count> (1,342)
1

>  <HBD_Count> (1,342)
1

>  <Num_RotatableBonds> (1,342)
8

>  <Name> (1,342)
Chloroquine phosphate.cdx

$$$$
Eprazinone 2HCl.cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (1,343)
1343

>  <Formula> (1,343)
C24H34Cl2N2O2

>  <MolWeight> (1,343)
453.44496

>  <Item Name> (1,343)
Eprazinone 2HCl

>  <Catalog Number> (1,343)
S4137

>  <Synonyms> (1,343)
N/A

>  <Target> (1,343)
Free Base

>  <Form> (1,343)
Dihydrochloride

>  <URL> (1,343)
http://www.selleckchem.com/products/eprazinone-2hcl.html

>  <CAS Number> (1,343)
10402-53-6

>  <ALogP> (1,343)
4.838

>  <HBA_Count> (1,343)
2

>  <HBD_Count> (1,343)
0

>  <Num_RotatableBonds> (1,343)
9

>  <Name> (1,343)
Eprazinone 2HCl.cdx

$$$$
Sodium gluconate.cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (1,344)
1344

>  <Formula> (1,344)
C6H11NaO7

>  <MolWeight> (1,344)
218.13711

>  <Item Name> (1,344)
Sodium Gluconate

>  <Catalog Number> (1,344)
S4174

>  <Synonyms> (1,344)
N/A

>  <Target> (1,344)
Others

>  <Form> (1,344)
Sodium salt

>  <URL> (1,344)
http://www.selleckchem.com/products/sodium-gluconate.html

>  <CAS Number> (1,344)
527-07-1

>  <ALogP> (1,344)
-4.287

>  <HBA_Count> (1,344)
0

>  <HBD_Count> (1,344)
5

>  <Num_RotatableBonds> (1,344)
5

>  <Name> (1,344)
Sodium gluconate.cdx

$$$$
Capreomycin Sulfate.cdx
csChFnd80/08181710252D

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xH2SO4
M  END
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1405-37-4

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Capreomycin Sulfate.cdx

$$$$
Nefopam HCl.cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (1,346)
1346

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C17H20ClNO

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S4180

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N/A

>  <Target> (1,346)
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Hydrochloride

>  <URL> (1,346)
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23327-57-3

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Nefopam HCl.cdx

$$$$
Paromomycin Sulfate.cdx
csChFnd80/08181710252D

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1347

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C23H47N5O18S

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Paromomycin Sulfate

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S4183

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Antifection

>  <Form> (1,347)
Sulfate

>  <URL> (1,347)
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>  <CAS Number> (1,347)
1263-89-4

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Paromomycin Sulfate.cdx

$$$$

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M  END
>  <Mol_ID> (1,348)
1348

>  <Formula> (1,348)
C26H24N6O4S

>  <MolWeight> (1,348)
516.57156

>  <Item Name> (1,348)
Proflavine Hemisulfate

>  <Catalog Number> (1,348)
S4236

>  <Synonyms> (1,348)
N/A

>  <Target> (1,348)
Antifection

>  <Form> (1,348)
Sulfate

>  <URL> (1,348)
http://www.selleckchem.com/products/proflavine-hemisulfate.html

>  <CAS Number> (1,348)
1811-28-5

>  <ALogP> (1,348)
3.113

>  <HBA_Count> (1,348)
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>  <HBD_Count> (1,348)
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0

$$$$
Bismuth subcitrate potassium.cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (1,349)
1349

>  <Formula> (1,349)
C12H10BiK5O14+2

>  <MolWeight> (1,349)
782.67128

>  <Item Name> (1,349)
Bismuth Subcitrate Potassium

>  <Catalog Number> (1,349)
S4093

>  <Synonyms> (1,349)
N/A

>  <Target> (1,349)
Antifection

>  <Form> (1,349)
Potassium salt

>  <URL> (1,349)
http://www.selleckchem.com/products/bismuth-subcitrate-potassium.html

>  <CAS Number> (1,349)
880149-29-1

>  <ALogP> (1,349)
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Bismuth subcitrate potassium.cdx

$$$$
Clodronate disodium.cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (1,350)
1350

>  <Formula> (1,350)
CH2Cl2Na2O6P2

>  <MolWeight> (1,350)
288.856042

>  <Item Name> (1,350)
Clodronate Disodium

>  <Catalog Number> (1,350)
S4108

>  <Synonyms> (1,350)
N/A

>  <Target> (1,350)
Others

>  <Form> (1,350)
Disodium salt

>  <URL> (1,350)
http://www.selleckchem.com/products/clodronate-disodium.html

>  <CAS Number> (1,350)
22560-50-5, 10596-23-3(free base)

>  <ALogP> (1,350)
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>  <HBA_Count> (1,350)
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>  <Name> (1,350)
Clodronate disodium.cdx

$$$$
Ribostamycin Sulfate.cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (1,351)
1351

>  <Formula> (1,351)
C17H36N4O14S

>  <MolWeight> (1,351)
552.55114

>  <Item Name> (1,351)
Ribostamycin Sulfate

>  <Catalog Number> (1,351)
S4215

>  <Synonyms> (1,351)
N/A

>  <Target> (1,351)
Antifection

>  <Form> (1,351)
Sulfate

>  <URL> (1,351)
http://www.selleckchem.com/products/ribostamycin-sulfate.html

>  <CAS Number> (1,351)
53797-35-6

>  <ALogP> (1,351)
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>  <HBA_Count> (1,351)
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>  <HBD_Count> (1,351)
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>  <Num_RotatableBonds> (1,351)
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>  <Name> (1,351)
Ribostamycin Sulfate.cdx

$$$$
tetramisole hydrochloride.cdx
csChFnd80/08181710252D

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>  <Mol_ID> (1,352)
1352

>  <Formula> (1,352)
C11H13ClN2S

>  <MolWeight> (1,352)
240.75232

>  <Item Name> (1,352)
Tetramisole HCl

>  <Catalog Number> (1,352)
S4094

>  <Synonyms> (1,352)
N/A

>  <Target> (1,352)
Antifection

>  <Form> (1,352)
Hydrochloride

>  <URL> (1,352)
http://www.selleckchem.com/products/tetramisole-hcl.html

>  <CAS Number> (1,352)
5086-74-8, 5036-02-2(free base)

>  <ALogP> (1,352)
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>  <HBA_Count> (1,352)
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>  <HBD_Count> (1,352)
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>  <Num_RotatableBonds> (1,352)
1

>  <Name> (1,352)
tetramisole hydrochloride.cdx

$$$$
Apramycin Sulfate.cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (1,353)
1353

>  <Formula> (1,353)
C21H43N5O15S

>  <MolWeight> (1,353)
637.65562

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Apramycin Sulfate

>  <Catalog Number> (1,353)
S4254

>  <Synonyms> (1,353)
N/A

>  <Target> (1,353)
Antifection

>  <Form> (1,353)
Sulfate

>  <URL> (1,353)
http://www.selleckchem.com/products/apramycin-sulfate.html

>  <CAS Number> (1,353)
65710-07-8

>  <ALogP> (1,353)
-7.63

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>  <HBD_Count> (1,353)
11

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>  <Name> (1,353)
Apramycin Sulfate.cdx

$$$$
Fosbretabulin disodium (Combretastatin A-4 phosphate disodium, CA4P disodium).cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (1,354)
1354

>  <Formula> (1,354)
C18H19Na2O8P

>  <MolWeight> (1,354)
440.291961

>  <Item Name> (1,354)
Fosbretabulin (Combretastatin A4 Phosphate,

>  <Catalog Number> (1,354)
S7204

>  <Synonyms> (1,354)
N/A

>  <Target> (1,354)
Microtubule Associated

>  <Form> (1,354)
Disodium salt

>  <URL> (1,354)
http://www.selleckchem.com/products/fosbretabulin-disodium-combretastatin-a-4-phosphate-

>  <CAS Number> (1,354)
168555-66-6

>  <ALogP> (1,354)
1.077

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5

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0

>  <Num_RotatableBonds> (1,354)
8

>  <Name> (1,354)
Fosbretabulin disodium (Combretastatin A-4 phosphate disodi

$$$$
Ro 31-8220 mesylate.cdx
csChFnd80/08181710252D

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>  <Mol_ID> (1,355)
1355

>  <Formula> (1,355)
C26H27N5O5S2

>  <MolWeight> (1,355)
553.65308

>  <Item Name> (1,355)
Ro 31-8220 Mesylate

>  <Catalog Number> (1,355)
S7207

>  <Synonyms> (1,355)
Bisindolylmaleimide IX Mesylate

>  <Target> (1,355)
PKC

>  <Form> (1,355)
Mesylate

>  <URL> (1,355)
http://www.selleckchem.com/products/ro-31-8220-mesylate.html

>  <CAS Number> (1,355)
138489-18-6

>  <ALogP> (1,355)
3.452

>  <HBA_Count> (1,355)
2

>  <HBD_Count> (1,355)
2

>  <Num_RotatableBonds> (1,355)
7

>  <Name> (1,355)
Ro 31-8220 mesylate.cdx

$$$$
Bardoxolone Methyl.cdx
csChFnd80/08181710252D

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M  END
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1356

>  <Formula> (1,356)
C32H43NO4

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>  <Item Name> (1,356)
Bardoxolone Methyl

>  <Catalog Number> (1,356)
S8078

>  <Synonyms> (1,356)
RTA 402, TP-155, NSC 713200, CDDO Methyl Ester

>  <Target> (1,356)
I¦ÊB/IKK

>  <Form> (1,356)
Free Base

>  <URL> (1,356)
http://www.selleckchem.com/products/bardoxolone-methyl.html

>  <CAS Number> (1,356)
218600-53-4

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Bardoxolone Methyl.cdx

$$$$
Dorsomorphin dihydrochloride(BML-275,Compound C).cdx
csChFnd80/08181710252D

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>  <Mol_ID> (1,357)
1357

>  <Formula> (1,357)
C24H27Cl2N5O

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Dorsomorphin (Compound C) 2HCl

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S7306

>  <Synonyms> (1,357)
BML-275,Compound C

>  <Target> (1,357)
AMPK

>  <Form> (1,357)
Dihydrochloride

>  <URL> (1,357)
http://www.selleckchem.com/products/dorsomorphin-2hcl.html

>  <CAS Number> (1,357)
1219168-18-9

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Dorsomorphin dihydrochloride(BML-275,Compound C).cdx

$$$$
Aceclidine Hydrochloride.cdx
csChFnd80/08181710252D

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>  <Mol_ID> (1,358)
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>  <Formula> (1,358)
C9H16ClNO2

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Aceclidine Hydrochloride

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S4301

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N/A

>  <Target> (1,358)
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Hydrochloride

>  <URL> (1,358)
http://www.selleckchem.com/products/atenolol.html

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56715-13-0

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Aceclidine Hydrochloride.cdx

$$$$
tolazamide.cdx
csChFnd80/08181710252D

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>  <Formula> (1,359)
C14H21N3O3S

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>  <Item Name> (1,359)
tolazamide

>  <Catalog Number> (1,359)
S4356

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>  <Target> (1,359)
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Free Base

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tolazamide.cdx

$$$$
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M  END
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Vilazodone Hydrochloride

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>  <Synonyms> (1,360)
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>  <Target> (1,360)
Others

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>  <URL> (1,360)
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>  <CAS Number> (1,360)
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Vilazodone Hydrochloride.cdx

$$$$
AZ191.cdx
csChFnd80/08181710252D

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>  <Target> (1,361)
DYRK

>  <Form> (1,361)
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>  <Name> (1,361)
AZ191.cdx

$$$$
ASP3026   structure.cdx
csChFnd80/08181710252D

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C29H40N8O3S

>  <MolWeight> (1,362)
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ASP3026

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S8054

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N/A

>  <Target> (1,362)
ALK

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>  <URL> (1,362)
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>  <CAS Number> (1,362)
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>  <ALogP> (1,362)
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ASP3026   structure.cdx

$$$$
LDN193189 HCl.cdx
csChFnd80/08181710252D

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>  <Mol_ID> (1,363)
1363

>  <Formula> (1,363)
C25H23ClN6

>  <MolWeight> (1,363)
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>  <Item Name> (1,363)
LDN193189 HCl

>  <Catalog Number> (1,363)
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>  <Synonyms> (1,363)
N/A

>  <Target> (1,363)
TGF-beta/Smad

>  <Form> (1,363)
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>  <URL> (1,363)
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>  <CAS Number> (1,363)
1062368-62-0

>  <ALogP> (1,363)
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>  <Name> (1,363)
LDN193189 HCl.cdx

$$$$
Leupeptin hemisulfate .cdx
csChFnd80/08181710252D

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A   32
1/2H2SO4
M  END
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1364

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C20H38N6O4R

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Leupeptin Hemisulfate

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S7380

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N/A

>  <Target> (1,364)
Serine Protease

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Hemisulfate

>  <URL> (1,364)
http://www.selleckchem.com/products/leupeptin-hemisulfate.html

>  <CAS Number> (1,364)
103476-89-7

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Leupeptin hemisulfate .cdx

$$$$
Puromycin dihydrochloride.cdx
csChFnd80/08181710252D

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M  CFW  11 BOND_GSTEREO 5
M  END
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1365

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C22H31Cl2N7O5

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Puromycin 2HCl

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N/A

>  <Target> (1,365)
Antifection

>  <Form> (1,365)
Dihydrochloride

>  <URL> (1,365)
http://www.selleckchem.com/products/Puromycin-2HCl.html

>  <CAS Number> (1,365)
58-58-2

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>  <Name> (1,365)
Puromycin dihydrochloride.cdx

$$$$
BMS863233.cdx
csChFnd80/08181710252D

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1366

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C14H13Cl2N3O2

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XL413 (BMS-863233)

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N/A

>  <Target> (1,366)
CDK

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Hydrochloride

>  <URL> (1,366)
http://www.selleckchem.com/products/xl413-bms-863233.html

>  <CAS Number> (1,366)
1169562-71-3

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BMS863233.cdx

$$$$
Pepstatin A.cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (1,367)
1367

>  <Formula> (1,367)
C34H63N5O9

>  <MolWeight> (1,367)
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>  <Item Name> (1,367)
Pepstatin A

>  <Catalog Number> (1,367)
S7381

>  <Synonyms> (1,367)
N/A

>  <Target> (1,367)
HIV Protease

>  <Form> (1,367)
Free Base

>  <URL> (1,367)
http://www.selleckchem.com/products/pepstatin-a.html

>  <CAS Number> (1,367)
26305-03-3

>  <ALogP> (1,367)
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>  <Name> (1,367)
Pepstatin A.cdx

$$$$
Rilmenidine phosphate.cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (1,368)
1368

>  <Formula> (1,368)
C10H19N2O5P

>  <MolWeight> (1,368)
278.242021

>  <Item Name> (1,368)
Rilmenidine Phosphate

>  <Catalog Number> (1,368)
S7548

>  <Synonyms> (1,368)
N/A

>  <Target> (1,368)
Others

>  <Form> (1,368)
Phosphate

>  <URL> (1,368)
http://www.selleckchem.com/products/rilmenidine-phosphate.html

>  <CAS Number> (1,368)
85409-38-7

>  <ALogP> (1,368)
1.296

>  <HBA_Count> (1,368)
2

>  <HBD_Count> (1,368)
1

>  <Num_RotatableBonds> (1,368)
4

>  <Name> (1,368)
Rilmenidine phosphate.cdx

$$$$
Micafungin sodium.cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (1,369)
1369

>  <Formula> (1,369)
C56H70N9NaO23S

>  <MolWeight> (1,369)
1292.25627

>  <Item Name> (1,369)
Micafungin Sodium

>  <Catalog Number> (1,369)
S4287

>  <Synonyms> (1,369)
FK463 Sodium

>  <Target> (1,369)
Antifection

>  <Form> (1,369)
Sodium Salt

>  <URL> (1,369)
http://www.selleckchem.com/products/micafungin-sodium.html

>  <CAS Number> (1,369)
208538-73-2

>  <ALogP> (1,369)
-2.974

>  <HBA_Count> (1,369)
13

>  <HBD_Count> (1,369)
15

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>  <Name> (1,369)
Micafungin sodium.cdx

$$$$
Amifostine .cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (1,370)
1370

>  <Formula> (1,370)
C5H21N2O6PS

>  <MolWeight> (1,370)
268.268801

>  <Item Name> (1,370)
Amifostine

>  <Catalog Number> (1,370)
S4298

>  <Synonyms> (1,370)
N/A

>  <Target> (1,370)
Others

>  <Form> (1,370)
Trihydrate

>  <URL> (1,370)
http://www.selleckchem.com/products/amifostine.html

>  <CAS Number> (1,370)
112901-68-5

>  <ALogP> (1,370)
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0

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>  <Name> (1,370)
Amifostine .cdx

$$$$
Biapenem.cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (1,371)
1371

>  <Formula> (1,371)
C15H18N4O4S

>  <MolWeight> (1,371)
350.39282

>  <Item Name> (1,371)
Biapenem

>  <Catalog Number> (1,371)
S1370

>  <Synonyms> (1,371)
L-627, LJC10627

>  <Target> (1,371)
Antifection

>  <Form> (1,371)
Free Base

>  <URL> (1,371)
http://www.selleckchem.com/products/Biapenem.html

>  <CAS Number> (1,371)
120410-24-4

>  <ALogP> (1,371)
-2.248

>  <HBA_Count> (1,371)
2

>  <HBD_Count> (1,371)
1

>  <Num_RotatableBonds> (1,371)
4

>  <Name> (1,371)
Biapenem.cdx

$$$$
Daptomycin.cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (1,372)
1372

>  <Formula> (1,372)
C72H101N17O26

>  <MolWeight> (1,372)
1620.67064

>  <Item Name> (1,372)
Daptomycin

>  <Catalog Number> (1,372)
S1373

>  <Synonyms> (1,372)
LY146032

>  <Target> (1,372)
Others

>  <Form> (1,372)
Free Base

>  <URL> (1,372)
http://www.selleckchem.com/products/Daptomycin.html

>  <CAS Number> (1,372)
103060-53-3

>  <ALogP> (1,372)
-7.895

>  <HBA_Count> (1,372)
21

>  <HBD_Count> (1,372)
18

>  <Num_RotatableBonds> (1,372)
35

>  <Name> (1,372)
Daptomycin.cdx

$$$$
Teicoplanin.cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (1,375)
1375

>  <Formula> (1,375)
C39H37F6N3O2

>  <MolWeight> (1,375)
693.7203992

>  <Item Name> (1,375)
Lomitapide

>  <Catalog Number> (1,375)
S7635

>  <Synonyms> (1,375)
N/A

>  <Target> (1,375)
Others

>  <Form> (1,375)
Free Base

>  <URL> (1,375)
http://www.selleckchem.com/products/lomitapide.html

>  <CAS Number> (1,375)
182431-12-5

>  <ALogP> (1,375)
7.79

>  <HBA_Count> (1,375)
2

>  <HBD_Count> (1,375)
2

>  <Num_RotatableBonds> (1,375)
12

>  <Name> (1,375)
Lomitapide.cdx

$$$$
Z-DEVD-FMK.cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (1,376)
1376

>  <Formula> (1,376)
C31H42FN3O12

>  <MolWeight> (1,376)
667.6764832

>  <Item Name> (1,376)
Z-DEVD-FMK

>  <Catalog Number> (1,376)
S7312

>  <Synonyms> (1,376)
Caspase-3 Inhibitor

>  <Target> (1,376)
Caspase

>  <Form> (1,376)
Free Base

>  <URL> (1,376)
http://www.selleckchem.com/products/z-devd-fmk.html

>  <CAS Number> (1,376)
210344-95-9

>  <ALogP> (1,376)
1.347

>  <HBA_Count> (1,376)
12

>  <HBD_Count> (1,376)
3

>  <Num_RotatableBonds> (1,376)
24

>  <Name> (1,376)
Z-DEVD-FMK.cdx

$$$$
Heparin sodium.cdx
csChFnd80/08181710252D

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A   42
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A   84
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A   85
*
M  END
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>  <Formula> (1,377)
C33H47N3O39R4S6-8

>  <MolWeight> (1,377)
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>  <Item Name> (1,377)
Heparin sodium

>  <Catalog Number> (1,377)
S1346

>  <Synonyms> (1,377)
N/A

>  <Target> (1,377)
Others

>  <Form> (1,377)
Sodium salt

>  <URL> (1,377)
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>  <CAS Number> (1,377)
9041-08-1

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Heparin sodium.cdx

$$$$
Nedaplatin.cdx
csChFnd80/08181710252D

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A    7
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A    8
;H3N
M  END
>  <Mol_ID> (1,378)
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>  <Formula> (1,378)
C2H2O3PtR2

>  <MolWeight> (1,378)
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Nedaplatin

>  <Catalog Number> (1,378)
S1826

>  <Synonyms> (1,378)
N/A

>  <Target> (1,378)
DNA/RNA Synthesis

>  <Form> (1,378)
Free Base

>  <URL> (1,378)
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>  <CAS Number> (1,378)
95734-82-0

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>  <Name> (1,378)
Nedaplatin.cdx

$$$$
ENMD-2076 L-(+)-Tartaric acid.cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (1,379)
1379

>  <Formula> (1,379)
C25H31N7O6

>  <MolWeight> (1,379)
525.55694

>  <Item Name> (1,379)
ENMD-2076 L-(+)-Tartaric acid

>  <Catalog Number> (1,379)
S2018

>  <Synonyms> (1,379)
N/A

>  <Target> (1,379)
FLT3

>  <Form> (1,379)
L-(+)-Tartaric acid salt

>  <URL> (1,379)
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>  <CAS Number> (1,379)
1291074-87-7

>  <ALogP> (1,379)
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>  <HBD_Count> (1,379)
4

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>  <Name> (1,379)
ENMD-2076 L-(+)-Tartaric acid.cdx

$$$$
Blasticidin S hydrochloride.cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (1,380)
1380

>  <Formula> (1,380)
C17H27ClN8O5

>  <MolWeight> (1,380)
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>  <Item Name> (1,380)
Blasticidin S HCl

>  <Catalog Number> (1,380)
S7419

>  <Synonyms> (1,380)
Blasticidine S HCl

>  <Target> (1,380)
DNA/RNA Synthesis

>  <Form> (1,380)
hydrochloride salt

>  <URL> (1,380)
http://www.selleckchem.com/products/blasticidin-s-hcl.html

>  <CAS Number> (1,380)
3513-03-9

>  <ALogP> (1,380)
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>  <HBA_Count> (1,380)
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>  <HBD_Count> (1,380)
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>  <Num_RotatableBonds> (1,380)
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>  <Name> (1,380)
Blasticidin S hydrochloride.cdx

$$$$
Hydroxychloroquine sulfate.cdx
csChFnd80/08181710252D

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>  <Mol_ID> (1,381)
1381

>  <Formula> (1,381)
C18H28ClN3O5S

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Autophagy

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$$$$
Isepamicin sulfate.cdx
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Isepamicine (Isepamycin, sch21420) Sulphate

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Antifection

>  <Form> (1,382)
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$$$$
TH588.cdx
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$$$$
Salirasib.cdx
csChFnd80/08181710252D

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Rho

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$$$$
Pemetrexed disodium hydrate.cdx
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Pemetrexed Disodium Hydrate

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LY-231514 Disodium Hydrate

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DHFR

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$$$$
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csChFnd80/08181710252D

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LB-100

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S7537

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N/A

>  <Target> (1,386)
phosphatase

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Free Base

>  <URL> (1,386)
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1026680-07-8

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LB-100.cdx

$$$$
PF-00080665.cdx
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1387

>  <Formula> (1,387)
C26H35N7O6S

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PD 0332991 (Palbociclib) Isethionate

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>  <Synonyms> (1,387)
N/A

>  <Target> (1,387)
CDK

>  <Form> (1,387)
Isethionate

>  <URL> (1,387)
http://www.selleckchem.com/products/pd-0332991-palbociclib-isethionate.html

>  <CAS Number> (1,387)
827022-33-3, 571190-30-2(free base)

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PF-00080665.cdx

$$$$
Naloxone HCl dihydrate.cdx
csChFnd80/08181710252D

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>  <Formula> (1,388)
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Naloxone HCl Dihydrate

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>  <Synonyms> (1,388)
N/A

>  <Target> (1,388)
Opioid Receptor

>  <Form> (1,388)
Hydrochloride dihydrate

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51481-60-8

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Naloxone HCl dihydrate.cdx

$$$$
Dexamethasone sodium phosphate.cdx
csChFnd80/08181710252D

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IL Receptor

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Oseltamivir Phosphate

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N/A

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Antifection

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Histamine Phosphate

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Histamine Receptor

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Diphosphate

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csChFnd80/08181710252D

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$$$$
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csChFnd80/08181710252D

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Voxtalisib (XL765, SAR245409).cdx

$$$$
Mitomycin C.cdx
csChFnd80/08181710252D

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Mitomycin C.cdx

$$$$
PS-1145.cdx
csChFnd80/08181710252D

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I¦ÊB/IKK

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PS-1145.cdx

$$$$
NVP-TNKS656.cdx
csChFnd80/08181710252D

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N/A

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Caspase

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Free Base

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161401-82-7

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Z-VAD(OH)-FMK (Caspase Inhibitor VI).cdx

$$$$
GlyH-101.cdx
csChFnd80/08181710252D

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CFTR

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GlyH-101.cdx

$$$$
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ROCK

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$$$$
LM-3872.cdx
csChFnd80/08181710252D

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M  END
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>  <Formula> (1,434)
C54H74F2N6O10

>  <MolWeight> (1,434)
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>  <Item Name> (1,434)
Pimavanserin

>  <Catalog Number> (1,434)
S8183

>  <Synonyms> (1,434)
ACP-103

>  <Target> (1,434)
5-HT Receptor

>  <Form> (1,434)
Tartrate

>  <URL> (1,434)
http://www.selleckchem.com/products/pimavanserin.html

>  <CAS Number> (1,434)
706782-28-7

>  <ALogP> (1,434)
0.735

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Pimavanserin (ACP-103).cdx

$$$$
BEC Hydrochloride.cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (1,435)
1435

>  <Formula> (1,435)
C5H13BClNO4S

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BEC Hydrochloride

>  <Catalog Number> (1,435)
S7929

>  <Synonyms> (1,435)
N/A

>  <Target> (1,435)
Others

>  <Form> (1,435)
hydrochloride salt

>  <URL> (1,435)
http://www.selleckchem.com/products/bec-hydrochloride.html

>  <CAS Number> (1,435)
222638-67-7

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-2.415

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BEC Hydrochloride.cdx

$$$$
AZD3965.cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (1,436)
1436

>  <Formula> (1,436)
C21H24F3N5O5S

>  <MolWeight> (1,436)
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>  <Item Name> (1,436)
AZD3965

>  <Catalog Number> (1,436)
S7339

>  <Synonyms> (1,436)
N/A

>  <Target> (1,436)
Others

>  <Form> (1,436)
Free Base

>  <URL> (1,436)
http://www.selleckchem.com/products/azd3965.html

>  <CAS Number> (1,436)
1448671-31-5

>  <ALogP> (1,436)
2.066

>  <HBA_Count> (1,436)
5

>  <HBD_Count> (1,436)
1

>  <Num_RotatableBonds> (1,436)
5

>  <Name> (1,436)
AZD3965.cdx

$$$$
PD-1PD-L1 inhibitor 1.cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (1,437)
1437

>  <Formula> (1,437)
C29H33NO5

>  <MolWeight> (1,437)
475.57602

>  <Item Name> (1,437)
PD-1/PD-L1 inhibitor 1

>  <Catalog Number> (1,437)
S7911

>  <Synonyms> (1,437)
N/A

>  <Target> (1,437)
PD-1/PD-L1

>  <Form> (1,437)
Free Base

>  <URL> (1,437)
http://www.selleckchem.com/products/pd-1-pd-l1-inhibitor-1.html

>  <CAS Number> (1,437)
1675201-83-8

>  <ALogP> (1,437)
2.941

>  <HBA_Count> (1,437)
4

>  <HBD_Count> (1,437)
0

>  <Num_RotatableBonds> (1,437)
9

>  <Name> (1,437)
PD-1PD-L1 inhibitor 1.cdx

$$$$
LJH685.cdx
csChFnd80/08181710252D

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C22H21F2N3O

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>  <Target> (1,438)
S6 Kinase

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Free Base

>  <URL> (1,438)
http://www.selleckchem.com/products/ljh685.html

>  <CAS Number> (1,438)
1627710-50-2

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LJH685.cdx

$$$$
GSK2141795.cdx
csChFnd80/08181710252D

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1439

>  <Formula> (1,439)
C18H16Cl2F2N4O2

>  <MolWeight> (1,439)
429.2480464

>  <Item Name> (1,439)
Uprosertib (GSK2141795)

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S7492

>  <Synonyms> (1,439)
GSK795

>  <Target> (1,439)
Akt

>  <Form> (1,439)
Free Base

>  <URL> (1,439)
http://www.selleckchem.com/products/gsk2141795.html

>  <CAS Number> (1,439)
1047634-65-0

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GSK2141795.cdx

$$$$
Wnt agonist 1 HCl.cdx
csChFnd80/08181710252D

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>  <Mol_ID> (1,440)
1440

>  <Formula> (1,440)
C19H19ClN4O3

>  <MolWeight> (1,440)
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Wnt agonist 1

>  <Catalog Number> (1,440)
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>  <Synonyms> (1,440)
N/A

>  <Target> (1,440)
Wnt/beta-catenin

>  <Form> (1,440)
Hydrochloride 

>  <URL> (1,440)
http://www.selleckchem.com/products/wnt-agonist-1.html

>  <CAS Number> (1,440)
853220-52-7(free-base)

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Wnt agonist 1 HCl.cdx

$$$$
MCC950.cdx
csChFnd80/08181710252D

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1441

>  <Formula> (1,441)
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>  <MolWeight> (1,441)
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>  <Item Name> (1,441)
MCC950(CP-456773)

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>  <Synonyms> (1,441)
CP-456773

>  <Target> (1,441)
Others

>  <Form> (1,441)
Free Base

>  <URL> (1,441)
http://www.selleckchem.com/products/mcc950-sodium-salt.html

>  <CAS Number> (1,441)
256373-96-3

>  <ALogP> (1,441)
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>  <Name> (1,441)
MCC950.cdx

$$$$
ON123300.cdx
csChFnd80/08181710252D

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JAK

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maleate

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csChFnd80/08181710252D

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GLUT1

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$$$$
MLN2480.cdx
csChFnd80/08181710252D

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Raf

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MLN2480.cdx

$$$$
PF-CBP1.cdx
csChFnd80/08181710252D

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PF-CBP1 HCL

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>  <Target> (1,453)
Epigenetic Reader Domain

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>  <URL> (1,453)
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PF-CBP1.cdx

$$$$
Acalabrutinib.cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (1,454)
1454

>  <Formula> (1,454)
C26H23N7O2

>  <MolWeight> (1,454)
465.50652

>  <Item Name> (1,454)
Acalabrutinib (ACP-196)

>  <Catalog Number> (1,454)
S8116

>  <Synonyms> (1,454)
N/A

>  <Target> (1,454)
BTK

>  <Form> (1,454)
Free Base

>  <URL> (1,454)
http://www.selleckchem.com/products/acalabrutinib.html

>  <CAS Number> (1,454)
1420477-60-6

>  <ALogP> (1,454)
2.699

>  <HBA_Count> (1,454)
5

>  <HBD_Count> (1,454)
2

>  <Num_RotatableBonds> (1,454)
5

>  <Name> (1,454)
Acalabrutinib.cdx

$$$$
LTX-315.cdx
csChFnd80/08181710252D

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csChFnd80/08181710252D

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$$$$
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$$$$
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S1P Receptor

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Acetazolamide.cdx
csChFnd80/08181710252D

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Diamox

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Carbonic Anhydrase

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Free Base

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Acetazolamide.cdx

$$$$
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csChFnd80/08181710252D

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N/A

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Estrogen/progestogen Receptor

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Free Base

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17-Hydroxyprogesterone.cdx

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ERK

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Pluripotin (SC1).cdx

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Chloroxylenol

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N/A

>  <Target> (1,484)
Antifection

>  <Form> (1,484)
Free Base

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88-04-0

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$$$$
Cefotaxime sodium.cdx
csChFnd80/08181710252D

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Cefotaxime sodium

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>  <Synonyms> (1,485)
N/A

>  <Target> (1,485)
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>  <Form> (1,485)
Sodium Salt

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$$$$
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csChFnd80/08181710252D

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>  <Target> (1,486)
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>  <Form> (1,486)
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6-Benzylaminopurine.cdx

$$$$
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csChFnd80/08181710252D

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para-Aminobenzoic acid

>  <Target> (1,487)
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Free Base

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4-Aminobenzoic acid.cdx

$$$$
Fenofibric acid.cdx
csChFnd80/08181710252D

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C17H15ClO4

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COX

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C-DIM12.cdx

$$$$
Dihydrostreptomycin sulfate.cdx
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Dihydrostreptomycin sulfate.cdx

$$$$
i-Inositol.cdx
csChFnd80/08181710252D

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i-Inositol.cdx

$$$$
Furazolidone.cdx
csChFnd80/08181710252D

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>  <Formula> (1,493)
C8H7N3O5

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225.15828

>  <Item Name> (1,493)
Furazolidone

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S4528

>  <Synonyms> (1,493)
N/A

>  <Target> (1,493)
Others

>  <Form> (1,493)
Free Base

>  <URL> (1,493)
http://www.selleckchem.com/products/furazolidone.html

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67-45-8

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Furazolidone.cdx

$$$$
Citric acid trilithium salt tetrahydrate.cdx
csChFnd80/08181710252D

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>  <Formula> (1,494)
C6H13Li3O11

>  <MolWeight> (1,494)
281.98382

>  <Item Name> (1,494)
Citric acid trilithium salt tetrahydrate

>  <Catalog Number> (1,494)
S4519

>  <Synonyms> (1,494)
Trilithium citrate tetrahydrate, Lithium citrate tribasic tetrahydrate

>  <Target> (1,494)
Others

>  <Form> (1,494)
Free Base

>  <URL> (1,494)
http://www.selleckchem.com/products/citric-acid-trilithium-salt-tetrahydrate.html

>  <CAS Number> (1,494)
6080-58-6

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0

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>  <Name> (1,494)
Citric acid trilithium salt tetrahydrate.cdx

$$$$
4-Aminoantipyrine.cdx
csChFnd80/08181710252D

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>  <Formula> (1,495)
C11H13N3O

>  <MolWeight> (1,495)
203.24042

>  <Item Name> (1,495)
4-Aminoantipyrine

>  <Catalog Number> (1,495)
S4509

>  <Synonyms> (1,495)
Ampyrone, NSC 60242, Metapirazone, Solnapyrin-A, Solvapyrin-A, Minoazophene, Aminoazophene, Aminoant

>  <Target> (1,495)
Orhers

>  <Form> (1,495)
Free Base

>  <URL> (1,495)
http://www.selleckchem.com/products/4-aminoantipyrine.html

>  <CAS Number> (1,495)
83-07-8

>  <ALogP> (1,495)
0.021

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1

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1

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>  <Name> (1,495)
4-Aminoantipyrine.cdx

$$$$
Ethylparaben.cdx
csChFnd80/08181710252D

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1496

>  <Formula> (1,496)
C9H10O3

>  <MolWeight> (1,496)
166.1739

>  <Item Name> (1,496)
Ethylparaben

>  <Catalog Number> (1,496)
S4525

>  <Synonyms> (1,496)
Ethyl parahydroxybenzoate, Ethyl 4-hydroxybenzoate

>  <Target> (1,496)
Antifection

>  <Form> (1,496)
Free Base

>  <URL> (1,496)
http://www.selleckchem.com/products/ethylparaben.html

>  <CAS Number> (1,496)
120-47-8

>  <ALogP> (1,496)
1.792

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2

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1

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3

>  <Name> (1,496)
Ethylparaben.cdx

$$$$
Iopamidol.cdx
csChFnd80/08181710252D

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>  <Mol_ID> (1,497)
1497

>  <Formula> (1,497)
C17H22I3N3O8

>  <MolWeight> (1,497)
777.08529

>  <Item Name> (1,497)
Iopamidol

>  <Catalog Number> (1,497)
S4532

>  <Synonyms> (1,497)
Iopamiro, Isovue, Iopamiron, Niopam, Solutrast

>  <Target> (1,497)
Others

>  <Form> (1,497)
Free Base

>  <URL> (1,497)
http://www.selleckchem.com/products/iopamidol.html

>  <CAS Number> (1,497)
60166-93-0

>  <ALogP> (1,497)
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>  <Name> (1,497)
Iopamidol.cdx

$$$$
Nitrofurantoin.cdx
csChFnd80/08181710252D

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SBI-0640756.cdx

$$$$
Dehydroacetic acid.cdx
csChFnd80/08181710252D

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Dehydroacetic acid

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Biocide 470F, Methylacetopyronone

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Free Base

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N,N-Diethyl-meta-toluamide, diethyltoluamide

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Free Base

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csChFnd80/08181710252D

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N-acetyl-L-leucine

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Free Base

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csChFnd80/08181710252D

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csChFnd80/08181710252D

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Bithionol.cdx
csChFnd80/08181710252D

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M  END
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1505

>  <Formula> (1,505)
C12H6Cl4O2S

>  <MolWeight> (1,505)
356.05184

>  <Item Name> (1,505)
Bithionol

>  <Catalog Number> (1,505)
S4552

>  <Synonyms> (1,505)
Actamer

>  <Target> (1,505)
cAMP

>  <Form> (1,505)
Free Base

>  <URL> (1,505)
http://www.selleckchem.com/products/bithionol.html

>  <CAS Number> (1,505)
97-18-7

>  <ALogP> (1,505)
6.122

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0

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>  <Name> (1,505)
Bithionol.cdx

$$$$
Resorcinol.cdx
csChFnd80/08181710252D

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>  <Mol_ID> (1,506)
1506

>  <Formula> (1,506)
C6H6O2

>  <MolWeight> (1,506)
110.11064

>  <Item Name> (1,506)
Resorcinol

>  <Catalog Number> (1,506)
S4579

>  <Synonyms> (1,506)
m-dihydroxybenzene, 3-hydroxyphenol

>  <Target> (1,506)
Antifection

>  <Form> (1,506)
Free Base

>  <URL> (1,506)
http://www.selleckchem.com/products/resorcinol.html

>  <CAS Number> (1,506)
108-46-3

>  <ALogP> (1,506)
1.346

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0

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2

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0

>  <Name> (1,506)
Resorcinol.cdx

$$$$
Aminoguanidine (hydrochloride).cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (1,507)
1507

>  <Formula> (1,507)
CH7ClN4

>  <MolWeight> (1,507)
110.54608

>  <Item Name> (1,507)
Aminoguanidine (hydrochloride)

>  <Catalog Number> (1,507)
S4548

>  <Synonyms> (1,507)
Pimagedine, Guanyl hydrazine, Hydrazinecarboximidamide, Imino semicarbazide, Monoaminoguanidine

>  <Target> (1,507)
Others

>  <Form> (1,507)
hydrochloride

>  <URL> (1,507)
http://www.selleckchem.com/products/aminoguanidine-hydrochloride.html

>  <CAS Number> (1,507)
1937-19-5

>  <ALogP> (1,507)
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>  <Name> (1,507)
Aminoguanidine (hydrochloride).cdx

$$$$
Diethylcarbamazine (citrate).cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (1,508)
1508

>  <Formula> (1,508)
C16H29N3O8

>  <MolWeight> (1,508)
391.41676

>  <Item Name> (1,508)
Diethylcarbamazine (citrate)

>  <Catalog Number> (1,508)
S4564

>  <Synonyms> (1,508)
N/A

>  <Target> (1,508)
Antifection

>  <Form> (1,508)
Free Base

>  <URL> (1,508)
http://www.selleckchem.com/products/diethylcarbamazine-citrate.html

>  <CAS Number> (1,508)
1642-54-2

>  <ALogP> (1,508)
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0

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>  <Name> (1,508)
Diethylcarbamazine (citrate).cdx

$$$$
Danthron.cdx
csChFnd80/08181710252D

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>  <Mol_ID> (1,509)
1509

>  <Formula> (1,509)
C14H8O4

>  <MolWeight> (1,509)
240.21092

>  <Item Name> (1,509)
Danthron

>  <Catalog Number> (1,509)
S4561

>  <Synonyms> (1,509)
chrysazin, Antrapurol

>  <Target> (1,509)
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>  <Form> (1,509)
Free Base

>  <URL> (1,509)
http://www.selleckchem.com/products/danthron.html

>  <CAS Number> (1,509)
117-10-2

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Danthron.cdx

$$$$
Trihexyphenidyl (hydrochloride).cdx
csChFnd80/08181710252D

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>  <Mol_ID> (1,510)
1510

>  <Formula> (1,510)
C20H32ClNO

>  <MolWeight> (1,510)
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>  <Item Name> (1,510)
Trihexyphenidyl hydrochloride

>  <Catalog Number> (1,510)
S4542

>  <Synonyms> (1,510)
Benzhexol hydrochloride, Artane hydrochloride

>  <Target> (1,510)
AChR

>  <Form> (1,510)
hydrochloride

>  <URL> (1,510)
http://www.selleckchem.com/products/trihexyphenidyl-hydrochloride.html

>  <CAS Number> (1,510)
52-49-3

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Trihexyphenidyl (hydrochloride).cdx

$$$$
Trimetazidine (dihydrochloride).cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (1,511)
1511

>  <Formula> (1,511)
C14H24Cl2N2O3

>  <MolWeight> (1,511)
339.25796

>  <Item Name> (1,511)
Trimetazidine dihydrochloride

>  <Catalog Number> (1,511)
S4543

>  <Synonyms> (1,511)
Yoshimilon, Kyurinett, Vastarel F

>  <Target> (1,511)
Others

>  <Form> (1,511)
Dihydrochloride

>  <URL> (1,511)
http://www.selleckchem.com/products/trimetazidine-dihydrochloride.html

>  <CAS Number> (1,511)
13171-25-0

>  <ALogP> (1,511)
2.039

>  <HBA_Count> (1,511)
3

>  <HBD_Count> (1,511)
1

>  <Num_RotatableBonds> (1,511)
5

>  <Name> (1,511)
Trimetazidine (dihydrochloride).cdx

$$$$
Pantoprazole sodium.cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (1,512)
1512

>  <Formula> (1,512)
C16H14F2N3NaO4S

>  <MolWeight> (1,512)
405.3516364

>  <Item Name> (1,512)
Pantoprazole sodium

>  <Catalog Number> (1,512)
S4538

>  <Synonyms> (1,512)
SKF96022 sodium, BY-1023 sodium

>  <Target> (1,512)
Proton Pump

>  <Form> (1,512)
Free Base

>  <URL> (1,512)
http://www.selleckchem.com/products/pantoprazole-sodium.html

>  <CAS Number> (1,512)
138786-67-1

>  <ALogP> (1,512)
2.883

>  <HBA_Count> (1,512)
6

>  <HBD_Count> (1,512)
0

>  <Num_RotatableBonds> (1,512)
7

>  <Name> (1,512)
Pantoprazole sodium.cdx

$$$$
Salicylic acid.cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (1,513)
1513

>  <Formula> (1,513)
C7H6O3

>  <MolWeight> (1,513)
138.12074

>  <Item Name> (1,513)
Salicylic acid

>  <Catalog Number> (1,513)
S4539

>  <Synonyms> (1,513)
2-Hydroxybenzoic acid

>  <Target> (1,513)
COX

>  <Form> (1,513)
Free Base

>  <URL> (1,513)
http://www.selleckchem.com/products/salicylic-acid.html

>  <CAS Number> (1,513)
69-72-7

>  <ALogP> (1,513)
1.217

>  <HBA_Count> (1,513)
1

>  <HBD_Count> (1,513)
1

>  <Num_RotatableBonds> (1,513)
1

>  <Name> (1,513)
Salicylic acid.cdx

$$$$
BI-78D3.cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (1,514)
1514

>  <Formula> (1,514)
C13H9N5O5S2

>  <MolWeight> (1,514)
379.37106

>  <Item Name> (1,514)
BI-78D3

>  <Catalog Number> (1,514)
S8201

>  <Synonyms> (1,514)
N/A

>  <Target> (1,514)
JNK

>  <Form> (1,514)
Free Base

>  <URL> (1,514)
http://www.selleckchem.com/products/bi-78d3.html

>  <CAS Number> (1,514)
883065-90-5

>  <ALogP> (1,514)
2.738

>  <HBA_Count> (1,514)
5

>  <HBD_Count> (1,514)
1

>  <Num_RotatableBonds> (1,514)
4

>  <Name> (1,514)
BI-78D3.cdx

$$$$
FCCP.cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (1,515)
1515

>  <Formula> (1,515)
C10H5F3N4O

>  <MolWeight> (1,515)
254.1681096

>  <Item Name> (1,515)
FCCP

>  <Catalog Number> (1,515)
S8276

>  <Synonyms> (1,515)
Trifluoromethoxy carbonylcyanide phenylhydrazone

>  <Target> (1,515)
ATPase

>  <Form> (1,515)
Free Base

>  <URL> (1,515)
http://www.selleckchem.com/products/fccp.html

>  <CAS Number> (1,515)
370-86-5

>  <ALogP> (1,515)
3.924

>  <HBA_Count> (1,515)
2

>  <HBD_Count> (1,515)
1

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4

>  <Name> (1,515)
FCCP.cdx

$$$$
Sivelestat (ONO-5046).cdx
csChFnd80/08181710252D

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csChFnd80/08181710252D

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Methylene Blue.cdx

$$$$
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$$$$
S4569 Fluphenazine (dihydrochloride).cdx
csChFnd80/08181710252D

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C22H28Cl2F3N3OS

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>  <Item Name> (1,530)
Fluphenazine (dihydrochloride)

>  <Catalog Number> (1,530)
S4569

>  <Synonyms> (1,530)
Prolixin

>  <Target> (1,530)
Dopamine Receptor

>  <Form> (1,530)
dihydrochloride

>  <URL> (1,530)
http://www.selleckchem.com/products/fluphenazine-dihydrochloride.html

>  <CAS Number> (1,530)
146-56-5

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S4569 Fluphenazine (dihydrochloride).cdx

$$$$
S4566 DL-Panthenol.cdx
csChFnd80/08181710252D

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C9H19NO4

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DL-Pantothenol, DL-Pantothenyl alcohol

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Others

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Free Base

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16485-10-2

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S4566 DL-Panthenol.cdx

$$$$
S4565 Diiodohydroxyquinoline.cdx
csChFnd80/08181710252D

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Iodoquinol

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Free Base

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83-73-8

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S4565 Diiodohydroxyquinoline.cdx

$$$$
S4559 Cloxiquine.cdx
csChFnd80/08181710252D

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>  <Formula> (1,533)
C9H6ClNO

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Cloxiquine

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5-Chloro-8-quinolinol, Dermofungin|

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Free Base

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S4559 Cloxiquine.cdx

$$$$
S4558 Citiolone.cdx
csChFnd80/08181710252D

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>  <Formula> (1,534)
C6H9NO2S

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Citiolone

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N/A

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Free Base

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S4558 Citiolone.cdx

$$$$
S4556 Carzenide.cdx
csChFnd80/08181710252D

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4-Sulfamoylbenzoic acid

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138-41-0

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S4556 Carzenide.cdx

$$$$
S4553 Bronopol.cdx
csChFnd80/08181710252D

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>  <Formula> (1,536)
C3H6BrNO4

>  <MolWeight> (1,536)
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>  <Item Name> (1,536)
Bronopol

>  <Catalog Number> (1,536)
S4553

>  <Synonyms> (1,536)
N/A

>  <Target> (1,536)
Antifection

>  <Form> (1,536)
Free Base

>  <URL> (1,536)
http://www.selleckchem.com/products/bronopol.html

>  <CAS Number> (1,536)
52-51-7

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S4553 Bronopol.cdx

$$$$
S4549 Antimonyl (potassium tartrate trihydrate).cdx
csChFnd80/08181710252D

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M  END
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1537

>  <Formula> (1,537)
C8H10K2O15Sb2

>  <MolWeight> (1,537)
667.8726

>  <Item Name> (1,537)
Antimonyl (potassium tartrate trihydrate)

>  <Catalog Number> (1,537)
S4549

>  <Synonyms> (1,537)
Tartar emetic

>  <Target> (1,537)
Others

>  <Form> (1,537)
Free Base

>  <URL> (1,537)
http://www.selleckchem.com/products/antimonyl-potassium-tartrate-trihydrate.html

>  <CAS Number> (1,537)
28300-74-5

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S4549 Antimonyl (potassium tartrate trihydrate).cdx

$$$$
S4516 (+)-Camphor.cdx
csChFnd80/08181710252D

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M  END
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1538

>  <Formula> (1,538)
C10H16O

>  <MolWeight> (1,538)
152.23344

>  <Item Name> (1,538)
(+)-Camphor

>  <Catalog Number> (1,538)
S4516

>  <Synonyms> (1,538)
N/A

>  <Target> (1,538)
TRPV

>  <Form> (1,538)
Free Base

>  <URL> (1,538)
http://www.selleckchem.com/products/camphor.html

>  <CAS Number> (1,538)
464-49-3

>  <ALogP> (1,538)
2.075

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S4516 (+)-Camphor.cdx

$$$$
S4594 Cephalothin.cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (1,539)
1539

>  <Formula> (1,539)
C16H15N2NaO6S2

>  <MolWeight> (1,539)
418.41987

>  <Item Name> (1,539)
Cephalothin

>  <Catalog Number> (1,539)
S4594

>  <Synonyms> (1,539)
Cefalotin

>  <Target> (1,539)
Antifection

>  <Form> (1,539)
Free Base

>  <URL> (1,539)
http://www.selleckchem.com/products/cephalothin.html

>  <CAS Number> (1,539)
58-71-9

>  <ALogP> (1,539)
-1.067

>  <HBA_Count> (1,539)
4

>  <HBD_Count> (1,539)
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>  <Name> (1,539)
S4594 Cephalothin.cdx

$$$$
S4593 Chlormadinone acetate.cdx
csChFnd80/08181710252D

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1540

>  <Formula> (1,540)
C23H29ClO4

>  <MolWeight> (1,540)
404.92696

>  <Item Name> (1,540)
Chlormadinone acetate

>  <Catalog Number> (1,540)
S4593

>  <Synonyms> (1,540)
Gestafortin

>  <Target> (1,540)
Estrogen/progestogen 

>  <Form> (1,540)
Free Base

>  <URL> (1,540)
http://www.selleckchem.com/products/chlormadinone-acetate.html

>  <CAS Number> (1,540)
302-22-7

>  <ALogP> (1,540)
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>  <Name> (1,540)
S4593 Chlormadinone acetate.cdx

$$$$
Tyloxapol.cdx
csChFnd80/08181710252D

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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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>  <MolWeight> (1,541)
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Tyloxapol

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S4578

>  <Synonyms> (1,541)
Triton WR1339

>  <Target> (1,541)
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>  <Form> (1,541)
Free Base

>  <URL> (1,541)
http://www.selleckchem.com/products/tyloxapol.html

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25301-02-4

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Tyloxapol.cdx

$$$$
Halothane.cdx
csChFnd80/08181710252D

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>  <Formula> (1,542)
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>  <MolWeight> (1,542)
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>  <Item Name> (1,542)
Halothane

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Narcotane

>  <Target> (1,542)
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>  <Form> (1,542)
Free Base

>  <URL> (1,542)
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>  <CAS Number> (1,542)
151-67-7

>  <ALogP> (1,542)
2.509

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>  <HBD_Count> (1,542)
0

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Halothane.cdx

$$$$
Terpin (hydrate).cdx
csChFnd80/08181710252D

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1543

>  <Formula> (1,543)
C10H22O3

>  <MolWeight> (1,543)
190.27988

>  <Item Name> (1,543)
Terpin (hydrate)

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S4577

>  <Synonyms> (1,543)
N/A

>  <Target> (1,543)
Others

>  <Form> (1,543)
Free Base

>  <URL> (1,543)
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>  <CAS Number> (1,543)
2451-01-6

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Terpin (hydrate).cdx

$$$$
Triacetin.cdx
csChFnd80/08181710252D

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>  <Mol_ID> (1,544)
1544

>  <Formula> (1,544)
C9H14O6

>  <MolWeight> (1,544)
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Triacetin

>  <Catalog Number> (1,544)
S4581

>  <Synonyms> (1,544)
Glycerol triacetate, Glyceryl triacetate, Glycerin triacetate, 1,2,3-Triacetoxypropane

>  <Target> (1,544)
Others

>  <Form> (1,544)
Free Base

>  <URL> (1,544)
http://www.selleckchem.com/products/triacetin.html

>  <CAS Number> (1,544)
102-76-1

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Triacetin.cdx

$$$$
Xylitol.cdx
csChFnd80/08181710252D

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1545

>  <Formula> (1,545)
C5H12O5

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Xylitol

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S4546

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Adonitol, Ribitol, Xylite, D-Xylitol, Adonite

>  <Target> (1,545)
Others

>  <Form> (1,545)
Free Base

>  <URL> (1,545)
http://www.selleckchem.com/products/xylitol.html

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87-99-0

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Xylitol.cdx

$$$$
Urethane.cdx
csChFnd80/08181710252D

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1546

>  <Formula> (1,546)
C3H7NO2

>  <MolWeight> (1,546)
89.09318

>  <Item Name> (1,546)
Urethane

>  <Catalog Number> (1,546)
S4544

>  <Synonyms> (1,546)
Carbamic acid ethyl ester, Ethyl carbamate, Ethylurethane

>  <Target> (1,546)
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>  <Form> (1,546)
Free Base

>  <URL> (1,546)
http://www.selleckchem.com/products/urethane.html

>  <CAS Number> (1,546)
51-79-6

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2

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1

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>  <Name> (1,546)
Urethane.cdx

$$$$
GSK2292767.cdx
csChFnd80/08181710252D

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Free Base

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http://www.selleckchem.com/products/benzyl-benzoate.html

>  <CAS Number> (1,551)
120-51-4

>  <ALogP> (1,551)
3.268

>  <HBA_Count> (1,551)
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>  <HBD_Count> (1,551)
0

>  <Num_RotatableBonds> (1,551)
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>  <Name> (1,551)
S4599 Benzyl benzoate.cdx

$$$$
S4597 Lercanidipine (hydrochloride).cdx
csChFnd80/08181710252D

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>  <Mol_ID> (1,552)
1552

>  <Formula> (1,552)
C36H42ClN3O6

>  <MolWeight> (1,552)
648.18818

>  <Item Name> (1,552)
Lercanidipine (hydrochloride)

>  <Catalog Number> (1,552)
S4597

>  <Synonyms> (1,552)
Zanidip (hydrochloride), Masnidipine (hydrochloride)

>  <Target> (1,552)
Calcium Channel

>  <Form> (1,552)
hydrochloride

>  <URL> (1,552)
http://www.selleckchem.com/products/lercanidipine-hydrochloride.html

>  <CAS Number> (1,552)
132866-11-6

>  <ALogP> (1,552)
6.514

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4

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1

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14

>  <Name> (1,552)
S4597 Lercanidipine (hydrochloride).cdx

$$$$
S4596 Cefixime.cdx
csChFnd80/08181710252D

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>  <Mol_ID> (1,553)
1553

>  <Formula> (1,553)
C16H15N5O7S2

>  <MolWeight> (1,553)
453.4496

>  <Item Name> (1,553)
Cefixime

>  <Catalog Number> (1,553)
S4596

>  <Synonyms> (1,553)
Cefixima, Cefiximum, Cephoral, Cefspan, FR-17027, FK-027, CL-284635

>  <Target> (1,553)
Antifection

>  <Form> (1,553)
Free Base

>  <URL> (1,553)
http://www.selleckchem.com/products/cefixime.html

>  <CAS Number> (1,553)
79350-37-1

>  <ALogP> (1,553)
-0.651

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7

>  <HBD_Count> (1,553)
2

>  <Num_RotatableBonds> (1,553)
8

>  <Name> (1,553)
S4596 Cefixime.cdx

$$$$
S4595 Cefazolin (sodium).cdx
csChFnd80/08181710252D

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>  <Mol_ID> (1,554)
1554

>  <Formula> (1,554)
C14H13N8NaO4S3

>  <MolWeight> (1,554)
476.48899

>  <Item Name> (1,554)
Cefazolin Sodium

>  <Catalog Number> (1,554)
S4595

>  <Synonyms> (1,554)
cefazoline sodium, cephazolin sodium, Ancef

>  <Target> (1,554)
Antifection

>  <Form> (1,554)
Free Base

>  <URL> (1,554)
http://www.selleckchem.com/products/cefazolin-sodium.html

>  <CAS Number> (1,554)
27164-46-1

>  <ALogP> (1,554)
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>  <Name> (1,554)
S4595 Cefazolin (sodium).cdx

$$$$
S4591 Nitroxoline.cdx
csChFnd80/08181710252D

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  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,555)
1555

>  <Formula> (1,555)
C9H6N2O3

>  <MolWeight> (1,555)
190.15554

>  <Item Name> (1,555)
Nitroxoline

>  <Catalog Number> (1,555)
S4591

>  <Synonyms> (1,555)
8-Hydroxy-5-nitroquinoline, 5-nitroquinolin-8-ol, 5-Nitro-8-quinolinol|5-Nitro-8-hydroxyquinoline

>  <Target> (1,555)
Topoisomerase

>  <Form> (1,555)
Free Base

>  <URL> (1,555)
http://www.selleckchem.com/products/nitroxoline.html

>  <CAS Number> (1,555)
4008-48-4

>  <ALogP> (1,555)
1.668

>  <HBA_Count> (1,555)
1

>  <HBD_Count> (1,555)
1

>  <Num_RotatableBonds> (1,555)
1

>  <Name> (1,555)
S4591 Nitroxoline.cdx

$$$$
S4585 Succinylsulfathiazole.cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (1,556)
1556

>  <Formula> (1,556)
C13H13N3O5S2

>  <MolWeight> (1,556)
355.38942

>  <Item Name> (1,556)
Succinylsulfathiazole

>  <Catalog Number> (1,556)
S4585

>  <Synonyms> (1,556)
Succinylsulphathiazole

>  <Target> (1,556)
Antifection

>  <Form> (1,556)
Free Base

>  <URL> (1,556)
http://www.selleckchem.com/products/succinylsulfathiazole.html

>  <CAS Number> (1,556)
116-43-8

>  <ALogP> (1,556)
0.28

>  <HBA_Count> (1,556)
5

>  <HBD_Count> (1,556)
2

>  <Num_RotatableBonds> (1,556)
7

>  <Name> (1,556)
S4585 Succinylsulfathiazole.cdx

$$$$
S4584 Butylparaben.cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (1,557)
1557

>  <Formula> (1,557)
C11H14O3

>  <MolWeight> (1,557)
194.22706

>  <Item Name> (1,557)
Butylparaben

>  <Catalog Number> (1,557)
S4584

>  <Synonyms> (1,557)
Butyl parahydroxybenzoate, Butyl paraben, Butyl 4-hydroxybenzoate

>  <Target> (1,557)
Antifection

>  <Form> (1,557)
Free Base

>  <URL> (1,557)
http://www.selleckchem.com/products/butylparaben.html

>  <CAS Number> (1,557)
94-26-8

>  <ALogP> (1,557)
2.772

>  <HBA_Count> (1,557)
2

>  <HBD_Count> (1,557)
1

>  <Num_RotatableBonds> (1,557)
5

>  <Name> (1,557)
S4584 Butylparaben.cdx

$$$$
S4583 Butamben.cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (1,558)
1558

>  <Formula> (1,558)
C11H15NO2

>  <MolWeight> (1,558)
193.2423

>  <Item Name> (1,558)
Butamben

>  <Catalog Number> (1,558)
S4583

>  <Synonyms> (1,558)
Butyl 4-aminobenzoate

>  <Target> (1,558)
Others

>  <Form> (1,558)
Free Base

>  <URL> (1,558)
http://www.selleckchem.com/products/butamben.html

>  <CAS Number> (1,558)
94-25-7

>  <ALogP> (1,558)
2.267

>  <HBA_Count> (1,558)
2

>  <HBD_Count> (1,558)
1

>  <Num_RotatableBonds> (1,558)
5

>  <Name> (1,558)
S4583 Butamben.cdx

$$$$
S4580 Hydroquinone.cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (1,559)
1559

>  <Formula> (1,559)
C6H6O2

>  <MolWeight> (1,559)
110.11064

>  <Item Name> (1,559)
Hydroquinone

>  <Catalog Number> (1,559)
S4580

>  <Synonyms> (1,559)
Quinol, 1,4-Benzenediol, 1,4-Dihydroxybenzene, HQ

>  <Target> (1,559)
ROS

>  <Form> (1,559)
Free Base

>  <URL> (1,559)
http://www.selleckchem.com/products/hydroquinone.html

>  <CAS Number> (1,559)
123-31-9

>  <ALogP> (1,559)
1.346

>  <HBA_Count> (1,559)
0

>  <HBD_Count> (1,559)
2

>  <Num_RotatableBonds> (1,559)
0

>  <Name> (1,559)
S4580 Hydroquinone.cdx

$$$$
S4576 Sulfabenzamide.cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (1,560)
1560

>  <Formula> (1,560)
C13H12N2O3S

>  <MolWeight> (1,560)
276.31098

>  <Item Name> (1,560)
Sulfabenzamide

>  <Catalog Number> (1,560)
S4576

>  <Synonyms> (1,560)
Sultrin, N-Sulfanilylbenzamide

>  <Target> (1,560)
Antifection

>  <Form> (1,560)
Free Base

>  <URL> (1,560)
http://www.selleckchem.com/products/sulfabenzamide.html

>  <CAS Number> (1,560)
127-71-9

>  <ALogP> (1,560)
1.442

>  <HBA_Count> (1,560)
3

>  <HBD_Count> (1,560)
2

>  <Num_RotatableBonds> (1,560)
3

>  <Name> (1,560)
S4576 Sulfabenzamide.cdx

$$$$
S4575 Pralidoxime (chloride).cdx
csChFnd80/08181710252D

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>  <Mol_ID> (1,561)
1561

>  <Formula> (1,561)
C7H9ClN2O

>  <MolWeight> (1,561)
172.61216

>  <Item Name> (1,561)
Pralidoxime (chloride)

>  <Catalog Number> (1,561)
S4575

>  <Synonyms> (1,561)
2-PAM (chloride)

>  <Target> (1,561)
AChR

>  <Form> (1,561)
Free Base

>  <URL> (1,561)
http://www.selleckchem.com/products/pralidoxime-chloride.html

>  <CAS Number> (1,561)
51-15-0

>  <ALogP> (1,561)
-1.122

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1

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0

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>  <Name> (1,561)
S4575 Pralidoxime (chloride).cdx

$$$$
Cefuroxime sodium.cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (1,562)
1562

>  <Formula> (1,562)
C16H15N4NaO8S

>  <MolWeight> (1,562)
446.36707

>  <Item Name> (1,562)
Cefuroxime sodium

>  <Catalog Number> (1,562)
S4620

>  <Synonyms> (1,562)
N/A

>  <Target> (1,562)
Antifection

>  <Form> (1,562)
Free Base

>  <URL> (1,562)
http://www.selleckchem.com/products/cefuroxime-sodium.html

>  <CAS Number> (1,562)
56238-63-2

>  <ALogP> (1,562)
-1.877

>  <HBA_Count> (1,562)
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>  <HBD_Count> (1,562)
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>  <Name> (1,562)
Cefuroxime sodium.cdx

$$$$
S4619 Itopride hydrochloride.cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (1,563)
1563

>  <Formula> (1,563)
C20H27ClN2O4

>  <MolWeight> (1,563)
394.89238

>  <Item Name> (1,563)
Itopride hydrochloride

>  <Catalog Number> (1,563)
S4619

>  <Synonyms> (1,563)
Ganaton, HSR803

>  <Target> (1,563)
AChR

>  <Form> (1,563)
hydrochloride

>  <URL> (1,563)
http://www.selleckchem.com/products/itopride-hydrochloride.html

>  <CAS Number> (1,563)
122892-31-3

>  <ALogP> (1,563)
3.093

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1

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>  <Name> (1,563)
S4619 Itopride hydrochloride.cdx

$$$$
S4574 Piperazine.cdx
csChFnd80/08181710252D

  6  6  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,564)
1564

>  <Formula> (1,564)
C4H10N2

>  <MolWeight> (1,564)
86.1356

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Piperazine

>  <Catalog Number> (1,564)
S4574

>  <Synonyms> (1,564)
1,4-Diazacyclohexane, Diethylenediamine, exahydropyrazine, Piperazidine

>  <Target> (1,564)
GABA Receptor

>  <Form> (1,564)
Free Base

>  <URL> (1,564)
http://www.selleckchem.com/products/piperazine.html

>  <CAS Number> (1,564)
110-85-0

>  <ALogP> (1,564)
-0.795

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0

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2

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0

>  <Name> (1,564)
S4574 Piperazine.cdx

$$$$
Sisomicin sulfate.cdx
csChFnd80/08181710252D

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Sisomicin sulfate

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Antifectio

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Free Base

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Sisomicin sulfate.cdx

$$$$
S4589 Amodiaquin (dihydrochloride dihydrate).cdx
csChFnd80/08181710252D

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C20H28Cl3N3O3

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>  <Catalog Number> (1,566)
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>  <Target> (1,566)
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>  <Form> (1,566)
dihydrochloride dihydrate

>  <URL> (1,566)
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S4589 Amodiaquin (dihydrochloride dihydrate).cdx

$$$$
NQDI-1.cdx
csChFnd80/08181710252D

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1567

>  <Formula> (1,567)
C19H13NO4

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>  <Item Name> (1,567)
NQDI-1

>  <Catalog Number> (1,567)
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>  <Synonyms> (1,567)
N/A

>  <Target> (1,567)
Caspase

>  <Form> (1,567)
Free Base

>  <URL> (1,567)
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>  <CAS Number> (1,567)
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NQDI-1.cdx

$$$$
S4632 Hexachlorophene.cdx
csChFnd80/08181710252D

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1568

>  <Formula> (1,568)
C13H6Cl6O2

>  <MolWeight> (1,568)
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>  <Item Name> (1,568)
Hexachlorophene

>  <Catalog Number> (1,568)
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>  <Synonyms> (1,568)
Hexachlorofen, Fostril, Nabac, pHisoHex

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Potassium Channel

>  <Form> (1,568)
Free Base

>  <URL> (1,568)
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>  <CAS Number> (1,568)
70-30-4

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>  <Name> (1,568)
S4632 Hexachlorophene.cdx

$$$$
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csChFnd80/08181710252D

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>  <Formula> (1,569)
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Diazoxide

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S4630

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Sch-6783, SRG-95213, Proglycem

>  <Target> (1,569)
Potassium Channel

>  <Form> (1,569)
Free Base

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364-98-7

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>  <Name> (1,569)
S4630 Diazoxide.cdx

$$$$
S4629 Chlorotrianisene.cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (1,570)
1570

>  <Formula> (1,570)
C23H21ClO3

>  <MolWeight> (1,570)
380.86404

>  <Item Name> (1,570)
Chlorotrianisene

>  <Catalog Number> (1,570)
S4629

>  <Synonyms> (1,570)
tri-p-anisylchloroethylene, tris(p-methoxyphenyl)chloroethylene, TACE, CTA

>  <Target> (1,570)
Estrogen/progestogen Receptor

>  <Form> (1,570)
Free Base

>  <URL> (1,570)
http://www.selleckchem.com/products/chlorotrianisene.html

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569-57-3

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0

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S4629 Chlorotrianisene.cdx

$$$$
S4628 (+-)-Sulfinpyrazone.cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (1,571)
1571

>  <Formula> (1,571)
C23H20N2O3S

>  <MolWeight> (1,571)
404.4815

>  <Item Name> (1,571)
(+/-)-Sulfinpyrazone

>  <Catalog Number> (1,571)
S4628

>  <Synonyms> (1,571)
G-28315, NSC 75925

>  <Target> (1,571)
COX

>  <Form> (1,571)
Free Base

>  <URL> (1,571)
http://www.selleckchem.com/products/sulfinpyrazone.html

>  <CAS Number> (1,571)
57-96-5

>  <ALogP> (1,571)
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>  <Name> (1,571)
S4628 (+-)-Sulfinpyrazone.cdx

$$$$
S4626 ETHOSUXIMIDE.cdx
csChFnd80/08181710252D

 10 10  0  0  0  0  0  0  0  0999 V2000
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  8 10  2  0  0  0  0
M  END
>  <Mol_ID> (1,572)
1572

>  <Formula> (1,572)
C7H11NO2

>  <MolWeight> (1,572)
141.16774

>  <Item Name> (1,572)
Ethosuximide

>  <Catalog Number> (1,572)
S4626

>  <Synonyms> (1,572)
N/A

>  <Target> (1,572)
Calcium Channel

>  <Form> (1,572)
Free Base

>  <URL> (1,572)
http://www.selleckchem.com/products/ethosuximide.html

>  <CAS Number> (1,572)
77-67-8

>  <ALogP> (1,572)
0.543

>  <HBA_Count> (1,572)
2

>  <HBD_Count> (1,572)
1

>  <Num_RotatableBonds> (1,572)
1

>  <Name> (1,572)
S4626 ETHOSUXIMIDE.cdx

$$$$
S4618 Fenoldopam (mesylate).cdx
csChFnd80/08181710252D

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>  <Mol_ID> (1,573)
1573

>  <Formula> (1,573)
C17H20ClNO6S

>  <MolWeight> (1,573)
401.8618

>  <Item Name> (1,573)
Fenoldopam (mesylate)

>  <Catalog Number> (1,573)
S4618

>  <Synonyms> (1,573)
SKF 82526 (mesylate), Fenoldopam methanesulfonate, Corlopam mesylate

>  <Target> (1,573)
Dopamine Receptor

>  <Form> (1,573)
mesylate

>  <URL> (1,573)
http://www.selleckchem.com/products/fenoldopam-mesylate.html

>  <CAS Number> (1,573)
67227-57-0

>  <ALogP> (1,573)
2.639

>  <HBA_Count> (1,573)
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4

>  <Num_RotatableBonds> (1,573)
1

>  <Name> (1,573)
S4618 Fenoldopam (mesylate).cdx

$$$$
S4617 Dextromethorphan hydrobromide hydrate.cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (1,574)
1574

>  <Formula> (1,574)
C18H28BrNO2

>  <MolWeight> (1,574)
370.32442

>  <Item Name> (1,574)
Dextromethorphan (hydrobromide hydrate)

>  <Catalog Number> (1,574)
S4617

>  <Synonyms> (1,574)
Dextromethorphan hydrobromide monohydrate

>  <Target> (1,574)
AChR

>  <Form> (1,574)
hydrobromide

>  <URL> (1,574)
http://www.selleckchem.com/products/dextromethorphan-hydrobromide-hydrate.html

>  <CAS Number> (1,574)
6700-34-1

>  <ALogP> (1,574)
3.958

>  <HBA_Count> (1,574)
1

>  <HBD_Count> (1,574)
0

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1

>  <Name> (1,574)
S4617 Dextromethorphan hydrobromide hydrate.cdx

$$$$
S4616 Nandrolone decanoate.cdx
csChFnd80/08181710252D

 35 38  0  0  0  0  0  0  0  0999 V2000
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    8.6672    2.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9005    2.8196    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1059    0.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6672    4.6349    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.3776    3.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,575)
1575

>  <Formula> (1,575)
C28H44O3

>  <MolWeight> (1,575)
428.64716

>  <Item Name> (1,575)
Nandrolone decanoate

>  <Catalog Number> (1,575)
S4616

>  <Synonyms> (1,575)
Deca Durabolin, 19-Nortestosterone decanoate, Retabolil

>  <Target> (1,575)
Others

>  <Form> (1,575)
Free Base

>  <URL> (1,575)
http://www.selleckchem.com/products/nandrolone-decanoate.html

>  <CAS Number> (1,575)
360-70-3

>  <ALogP> (1,575)
7.506

>  <HBA_Count> (1,575)
3

>  <HBD_Count> (1,575)
0

>  <Num_RotatableBonds> (1,575)
10

>  <Name> (1,575)
S4616 Nandrolone decanoate.cdx

$$$$
Tubercidin.cdx
csChFnd80/08181710252D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2566    6.3643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2566    4.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CFW  11 BOND_GSTEREO 5
M  END
>  <Mol_ID> (1,576)
1576

>  <Formula> (1,576)
C11H14N4O4

>  <MolWeight> (1,576)
266.25326

>  <Item Name> (1,576)
Tubercidin

>  <Catalog Number> (1,576)
S8095

>  <Synonyms> (1,576)
7-deaza-adenosine

>  <Target> (1,576)
DNA/RNA Synthesis

>  <Form> (1,576)
Free Base

>  <URL> (1,576)
http://www.selleckchem.com/products/tubercidin.html

>  <CAS Number> (1,576)
69-33-0

>  <ALogP> (1,576)
-1.103

>  <HBA_Count> (1,576)
3

>  <HBD_Count> (1,576)
4

>  <Num_RotatableBonds> (1,576)
2

>  <Name> (1,576)
Tubercidin.cdx

$$$$
L755507.cdx
csChFnd80/08181710252D

 41 43  0  0  0  0  0  0  0  0999 V2000
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 29 30  1  0  0  0  0
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M  END
>  <Mol_ID> (1,577)
1577

>  <Formula> (1,577)
C30H40N4O6S

>  <MolWeight> (1,577)
584.7268

>  <Item Name> (1,577)
L755507

>  <Catalog Number> (1,577)
S7974

>  <Synonyms> (1,577)
N/A

>  <Target> (1,577)
Adrenergic Receptor

>  <Form> (1,577)
Free Base

>  <URL> (1,577)
http://www.selleckchem.com/products/l755507.html

>  <CAS Number> (1,577)
159182-43-1

>  <ALogP> (1,577)
4.413

>  <HBA_Count> (1,577)
4

>  <HBD_Count> (1,577)
6

>  <Num_RotatableBonds> (1,577)
17

>  <Name> (1,577)
L755507.cdx

$$$$
S4582 Eflornithine  hydrochloride  hydrate.cdx
csChFnd80/08181710252D

 14 11  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,578)
1578

>  <Formula> (1,578)
C6H15ClF2N2O3

>  <MolWeight> (1,578)
236.6447064

>  <Item Name> (1,578)
Eflornithine hydrochloride hydrate

>  <Catalog Number> (1,578)
S4582

>  <Synonyms> (1,578)
Difluoromethylornithine hydrochloride hydrate

>  <Target> (1,578)
Decarboxylase

>  <Form> (1,578)
hydrochloride hydrate

>  <URL> (1,578)
http://www.selleckchem.com/products/eflornithine-hydrochloride-hydrate.html

>  <CAS Number> (1,578)
96020-91-6

>  <ALogP> (1,578)
-3.046

>  <HBA_Count> (1,578)
1

>  <HBD_Count> (1,578)
2

>  <Num_RotatableBonds> (1,578)
5

>  <Name> (1,578)
S4582 Eflornithine  hydrochloride  hydrate.cdx

$$$$
S4615 Modafinil.cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (1,579)
1579

>  <Formula> (1,579)
C15H15NO2S

>  <MolWeight> (1,579)
273.3501

>  <Item Name> (1,579)
Modafinil

>  <Catalog Number> (1,579)
S4615

>  <Synonyms> (1,579)
Provigil, Modiodal, Sparlon

>  <Target> (1,579)
Others

>  <Form> (1,579)
Free Base

>  <URL> (1,579)
http://www.selleckchem.com/products/modafinil.html

>  <CAS Number> (1,579)
68693-11-8

>  <ALogP> (1,579)
1.733

>  <HBA_Count> (1,579)
2

>  <HBD_Count> (1,579)
1

>  <Num_RotatableBonds> (1,579)
5

>  <Name> (1,579)
S4615 Modafinil.cdx

$$$$
S4640 Lesinurad.cdx
csChFnd80/08181710252D

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  5  8  1  0  0  0  0
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M  END
>  <Mol_ID> (1,580)
1580

>  <Formula> (1,580)
C17H14BrN3O2S

>  <MolWeight> (1,580)
404.28096

>  <Item Name> (1,580)
Lesinurad

>  <Catalog Number> (1,580)
S4640

>  <Synonyms> (1,580)
RDEA 594, RDEA-594, RDEA594

>  <Target> (1,580)
Others

>  <Form> (1,580)
Free Base

>  <URL> (1,580)
http://www.selleckchem.com/products/lesinurad.html

>  <CAS Number> (1,580)
878672-00-5

>  <ALogP> (1,580)
4.257

>  <HBA_Count> (1,580)
3

>  <HBD_Count> (1,580)
0

>  <Num_RotatableBonds> (1,580)
5

>  <Name> (1,580)
S4640 Lesinurad.cdx

$$$$
S4612 Dapson.cdx
csChFnd80/08181710252D

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.5931    1.4001    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,581)
1581

>  <Formula> (1,581)
C12H12N2O2S

>  <MolWeight> (1,581)
248.30088

>  <Item Name> (1,581)
Dapson

>  <Catalog Number> (1,581)
S4612

>  <Synonyms> (1,581)
Dapsone, 4,4¡ä-Diaminodiphenyl sulfone, 4,4¡ä-Sulfonyldianiline, 4-Aminophenyl sulfone, Bis sulfone,

>  <Target> (1,581)
Antifection

>  <Form> (1,581)
Free Base

>  <URL> (1,581)
http://www.selleckchem.com/products/dapson.html

>  <CAS Number> (1,581)
80-08-0

>  <ALogP> (1,581)
1.439

>  <HBA_Count> (1,581)
2

>  <HBD_Count> (1,581)
2

>  <Num_RotatableBonds> (1,581)
2

>  <Name> (1,581)
S4612 Dapson.cdx

$$$$
S4610 Mebendazole.cdx
csChFnd80/08181710252D

 22 24  0  0  0  0  0  0  0  0999 V2000
    7.2453    2.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,582)
1582

>  <Formula> (1,582)
C16H13N3O3

>  <MolWeight> (1,582)
295.29272

>  <Item Name> (1,582)
Mebendazole

>  <Catalog Number> (1,582)
S4610

>  <Synonyms> (1,582)
Vermox, Telmin, Pantelmin, Mebenvet

>  <Target> (1,582)
Antifection

>  <Form> (1,582)
Free Base

>  <URL> (1,582)
http://www.selleckchem.com/products/mebendazole.html

>  <CAS Number> (1,582)
31431-39-7

>  <ALogP> (1,582)
3.055

>  <HBA_Count> (1,582)
4

>  <HBD_Count> (1,582)
2

>  <Num_RotatableBonds> (1,582)
4

>  <Name> (1,582)
S4610 Mebendazole.cdx

$$$$
S4605 Folic acid.cdx
csChFnd80/08181710252D

 32 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,583)
1583

>  <Formula> (1,583)
C19H19N7O6

>  <MolWeight> (1,583)
441.39746

>  <Item Name> (1,583)
Folic acid

>  <Catalog Number> (1,583)
S4605

>  <Synonyms> (1,583)
Folacin, Vitamin B9, Vitamin M, Pteroylglutamic acid, Folate

>  <Target> (1,583)
Vitamin

>  <Form> (1,583)
Free Base

>  <URL> (1,583)
http://www.selleckchem.com/products/folic-acid.html

>  <CAS Number> (1,583)
59-30-3

>  <ALogP> (1,583)
-0.232

>  <HBA_Count> (1,583)
7

>  <HBD_Count> (1,583)
4

>  <Num_RotatableBonds> (1,583)
9

>  <Name> (1,583)
S4605 Folic acid.cdx

$$$$
S4604 Levofloxacin hydrate.cdx
csChFnd80/08181710252D

 27 29  0  0  0  0  0  0  0  0999 V2000
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hydrate

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S4604 Levofloxacin hydrate.cdx

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Dolobid, Dolobis, Flovacil, Fluniget

>  <Target> (1,586)
COX

>  <Form> (1,586)
Free Base

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Rho

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1589

>  <Formula> (1,589)
C26H26N6O2S

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486.58864

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Olmutinib (HM61713, BI 1482694)

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S8294

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BI 1482694, HM61713, HM71224

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EGFR

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Free Base

>  <URL> (1,589)
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1353550-13-6

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Olmutinib (HM61713, BI 1482694).cdx

$$$$
S4633 Isosorbide Mononitrate.cdx
csChFnd80/08181710252D

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>  <Mol_ID> (1,590)
1590

>  <Formula> (1,590)
C6H9NO6

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191.13876

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Isosorbide Mononitrate

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S4633

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Isosorbide-5-mononitrate, Elantan, Monoket, Mononit, Imdur, Corangin

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>  <Form> (1,590)
Free Base

>  <URL> (1,590)
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16051-77-7

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S4633 Isosorbide Mononitrate.cdx

$$$$
S4624 Methylbenactyzine Bromide.cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (1,591)
1591

>  <Formula> (1,591)
C21H28BrNO3

>  <MolWeight> (1,591)
422.35592

>  <Item Name> (1,591)
5,5-Dimethyloxazolidine-2,4-dione

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S4624

>  <Synonyms> (1,591)
Dimethadione, Dimethyloxazolidinedione, Dimethadion

>  <Target> (1,591)
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>  <Form> (1,591)
bromide

>  <URL> (1,591)
http://www.selleckchem.com/products/5-5-dimethyloxazolidine-2-4-dione.html

>  <CAS Number> (1,591)
3166-62-9

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S4624 Methylbenactyzine Bromide.cdx

$$$$
S4656 Parecoxib.cdx
csChFnd80/08181710252D

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>  <Formula> (1,592)
C19H18N2O4S

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>  <Item Name> (1,592)
Parecoxib

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SC-69124, Valus-P, Vorth-P

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COX

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S4656 Parecoxib.cdx

$$$$
S4653 L-Ornithine.cdx
csChFnd80/08181710252D

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>  <Formula> (1,593)
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Free Base

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http://www.selleckchem.com/products/l-ornithine.html

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70-26-8

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>  <Name> (1,593)
S4653 L-Ornithine.cdx

$$$$
S4652 Sulisobenzone.cdx
csChFnd80/08181710252D

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    4.8737    4.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,594)
1594

>  <Formula> (1,594)
C14H12O6S

>  <MolWeight> (1,594)
308.30648

>  <Item Name> (1,594)
Sulisobenzone

>  <Catalog Number> (1,594)
S4652

>  <Synonyms> (1,594)
Benzophenone-4, Sungard

>  <Target> (1,594)
Others

>  <Form> (1,594)
Free Base

>  <URL> (1,594)
http://www.selleckchem.com/products/sulisobenzone.html

>  <CAS Number> (1,594)
4065-45-6

>  <ALogP> (1,594)
2.308

>  <HBA_Count> (1,594)
2

>  <HBD_Count> (1,594)
1

>  <Num_RotatableBonds> (1,594)
4

>  <Name> (1,594)
S4652 Sulisobenzone.cdx

$$$$
S4647 Cefmenoxime hydrochloride.cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (1,595)
1595

>  <Formula> (1,595)
C32H35ClN18O10S6

>  <MolWeight> (1,595)
1059.5779

>  <Item Name> (1,595)
Cefmenoxime hydrochloride

>  <Catalog Number> (1,595)
S4647

>  <Synonyms> (1,595)
Cefmenoxime hemihydrochloride, SCE-1365 hemihydrochloride

>  <Target> (1,595)
Antifection

>  <Form> (1,595)
hydrochloride

>  <URL> (1,595)
http://www.selleckchem.com/products/cefmenoxime-hydrochloride.html

>  <CAS Number> (1,595)
75738-58-8

>  <ALogP> (1,595)
-1.031

>  <HBA_Count> (1,595)
18

>  <HBD_Count> (1,595)
4

>  <Num_RotatableBonds> (1,595)
16

>  <Name> (1,595)
S4647 Cefmenoxime hydrochloride.cdx

$$$$
S4588 Docusate (Sodium).cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (1,596)
1596

>  <Formula> (1,596)
C20H37NaO7S

>  <MolWeight> (1,596)
444.55835

>  <Item Name> (1,596)
Docusate Sodium

>  <Catalog Number> (1,596)
S4588

>  <Synonyms> (1,596)
Aerosol OT, Bis(2-ethylhexyl) sulfosuccinate sodium salt, Constonate

>  <Target> (1,596)
Opioid Receptor

>  <Form> (1,596)
sodium salt

>  <URL> (1,596)
http://www.selleckchem.com/products/docusate-sodium.html

>  <CAS Number> (1,596)
577-11-7

>  <ALogP> (1,596)
3.172

>  <HBA_Count> (1,596)
4

>  <HBD_Count> (1,596)
0

>  <Num_RotatableBonds> (1,596)
18

>  <Name> (1,596)
S4588 Docusate (Sodium).cdx

$$$$
FOMEPIZOLE (fomepizole).cdx
csChFnd80/08181710252D

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M  END
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>  <Formula> (1,597)
C4H6N2

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>  <Item Name> (1,597)
Fomepizole (Antizol)

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>  <Synonyms> (1,597)
4-methylpyrazole, Antizol, Antizol-Vet

>  <Target> (1,597)
5-alpha Reductase

>  <Form> (1,597)
Free Base

>  <URL> (1,597)
http://www.selleckchem.com/products/Fomepizole(Antizol).html

>  <CAS Number> (1,597)
7554-65-6

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FOMEPIZOLE (fomepizole).cdx

$$$$
S4657 Eslicarbazepine Acetate.cdx
csChFnd80/08181710252D

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C17H16N2O3

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>  <Item Name> (1,598)
Eslicarbazepine Acetate

>  <Catalog Number> (1,598)
S4657

>  <Synonyms> (1,598)
BIA 2093, Zebinix, Exalief, Stedesa, Aptiom

>  <Target> (1,598)
Others

>  <Form> (1,598)
Free Base

>  <URL> (1,598)
http://www.selleckchem.com/products/eslicarbazepine-acetate.html

>  <CAS Number> (1,598)
236395-14-5

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>  <Name> (1,598)
S4657 Eslicarbazepine Acetate.cdx

$$$$
S4645 Armodafinil.cdx
csChFnd80/08181710252D

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1599

>  <Formula> (1,599)
C15H15NO2S

>  <MolWeight> (1,599)
273.3501

>  <Item Name> (1,599)
Armodafinil

>  <Catalog Number> (1,599)
S4645

>  <Synonyms> (1,599)
CEP-10953, CRL 40982, Armodafinil

>  <Target> (1,599)
GABA Receptor

>  <Form> (1,599)
Free Base

>  <URL> (1,599)
http://www.selleckchem.com/products/armodafinil.html

>  <CAS Number> (1,599)
112111-43-0

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1

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>  <Name> (1,599)
S4645 Armodafinil.cdx

$$$$
S4644 Zolpidem.cdx
csChFnd80/08181710252D

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>  <Mol_ID> (1,600)
1600

>  <Formula> (1,600)
C19H21N3O

>  <MolWeight> (1,600)
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>  <Item Name> (1,600)
Zolpidem

>  <Catalog Number> (1,600)
S4644

>  <Synonyms> (1,600)
Ambien, Zolpidemum, Lorex

>  <Target> (1,600)
GABA Receptor

>  <Form> (1,600)
Free Base

>  <URL> (1,600)
http://www.selleckchem.com/products/zolpidem.html

>  <CAS Number> (1,600)
82626-48-0

>  <ALogP> (1,600)
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S4644 Zolpidem.cdx

$$$$
S4641 Tedizolid Phosphate.cdx
csChFnd80/08181710252D

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Tedizolid Phosphate

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TR-701FA

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Antifection

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856867-55-5

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S4641 Tedizolid Phosphate.cdx

$$$$
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csChFnd80/08181710252D

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Sodium sulfadiazine

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Sulfadiazin-natrium

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Antifection

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Glutathione

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Isethion, Glutathion, Tathion

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csChFnd80/08181710252D

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Triclosan.cdx

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IMR-1.cdx
csChFnd80/08181710252D

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Gamma-secretase

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Wnt/beta-catenin

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5-Iodotubercidin

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S8314

>  <Synonyms> (1,607)
NSC 113939, 5-ITu

>  <Target> (1,607)
Adenosine Receptor

>  <Form> (1,607)
Free Base

>  <URL> (1,607)
http://www.selleckchem.com/products/5-iodotubercidin.html

>  <CAS Number> (1,607)
24386-93-4

>  <ALogP> (1,607)
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>  <Name> (1,607)
5-Iodotubercidin.cdx

$$$$
RS-1.cdx
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>  <Formula> (1,608)
C20H16Br2N2O3S

>  <MolWeight> (1,608)
524.22564

>  <Item Name> (1,608)
RS-1

>  <Catalog Number> (1,608)
S8234

>  <Synonyms> (1,608)
N/A

>  <Target> (1,608)
Others

>  <Form> (1,608)
Free Base

>  <URL> (1,608)
http://www.selleckchem.com/products/rs-1.html

>  <CAS Number> (1,608)
312756-74-4

>  <ALogP> (1,608)
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>  <Name> (1,608)
RS-1.cdx

$$$$
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>  <Mol_ID> (1,609)
1609

>  <Formula> (1,609)
C24H34O5

>  <MolWeight> (1,609)
402.52376

>  <Item Name> (1,609)
Dehydrocholic acid

>  <Catalog Number> (1,609)
S4562

>  <Synonyms> (1,609)
Decholin, Dehystolin, Felacrinos, Sanocholen

>  <Target> (1,609)
Others

>  <Form> (1,609)
Free Base

>  <URL> (1,609)
http://www.selleckchem.com/products/dehydrocholic-acid.html

>  <CAS Number> (1,609)
81-23-2

>  <ALogP> (1,609)
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>  <HBD_Count> (1,609)
0

>  <Num_RotatableBonds> (1,609)
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>  <Name> (1,609)
S4562 Dehydrocholic acid.cdx

$$$$
S4550 Azelaic acid.cdx
csChFnd80/08181710252D

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1610

>  <Formula> (1,610)
C9H16O4

>  <MolWeight> (1,610)
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>  <Item Name> (1,610)
Azelaic acid

>  <Catalog Number> (1,610)
S4550

>  <Synonyms> (1,610)
Nonanedioic acid, Finacea, Azelex, Anchoic acid

>  <Target> (1,610)
Antifection

>  <Form> (1,610)
Free Base

>  <URL> (1,610)
http://www.selleckchem.com/products/azelaic-acid.html

>  <CAS Number> (1,610)
123-99-9

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>  <Name> (1,610)
S4550 Azelaic acid.cdx

$$$$
S4607 2,2¡ä-Dihydroxy-4-methoxybenzophenone.cdx
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>  <Mol_ID> (1,611)
1611

>  <Formula> (1,611)
C14H12O4

>  <MolWeight> (1,611)
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>  <Item Name> (1,611)
2,2¡ä-Dihydroxy-4-methoxybenzophenone

>  <Catalog Number> (1,611)
S4607

>  <Synonyms> (1,611)
Dioxybenzone, Dioxybenzon, Advastab 47, Cyasorb UV 24, Benzophenone-8

>  <Target> (1,611)
Others

>  <Form> (1,611)
Free Base

>  <URL> (1,611)
http://www.selleckchem.com/products/2-2-dihydroxy-4-methoxybenzophenone.html

>  <CAS Number> (1,611)
131-53-3

>  <ALogP> (1,611)
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S4607 2,2¡ä-Dihydroxy-4-methoxybenzophenone.cdx

$$$$
S4677 Fluoxymesterone.cdx
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M  END
>  <Mol_ID> (1,612)
1612

>  <Formula> (1,612)
C20H29FO3

>  <MolWeight> (1,612)
336.4408632

>  <Item Name> (1,612)
Fluoxymesterone

>  <Catalog Number> (1,612)
S4677

>  <Synonyms> (1,612)
Halotestin, Fluoximesterone, Testoral, Ora-Testryl

>  <Target> (1,612)
Androgen Receptor

>  <Form> (1,612)
Free Base

>  <URL> (1,612)
http://www.selleckchem.com/products/fluoxymesterone.html

>  <CAS Number> (1,612)
76-43-7

>  <ALogP> (1,612)
2.637

>  <HBA_Count> (1,612)
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>  <HBD_Count> (1,612)
1

>  <Num_RotatableBonds> (1,612)
0

>  <Name> (1,612)
S4677 Fluoxymesterone.cdx

$$$$
S4675 Tiagabine.cdx
csChFnd80/08181710252D

 25 27  0  0  0  0  0  0  0  0999 V2000
    3.4345    4.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,613)
1613

>  <Formula> (1,613)
C20H25NO2S2

>  <MolWeight> (1,613)
375.548

>  <Item Name> (1,613)
Tiagabine

>  <Catalog Number> (1,613)
S4675

>  <Synonyms> (1,613)
Gabitril, NO050328, NO328, TGB

>  <Target> (1,613)
GABA Receptor

>  <Form> (1,613)
Free Base

>  <URL> (1,613)
http://www.selleckchem.com/products/tiagabine.html

>  <CAS Number> (1,613)
115103-54-3

>  <ALogP> (1,613)
2.252

>  <HBA_Count> (1,613)
1

>  <HBD_Count> (1,613)
0

>  <Num_RotatableBonds> (1,613)
6

>  <Name> (1,613)
S4675 Tiagabine.cdx

$$$$
S4674 Hydroxyprogesterone caproate.cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (1,614)
1614

>  <Formula> (1,614)
C27H40O4

>  <MolWeight> (1,614)
428.6041

>  <Item Name> (1,614)
Hydroxyprogesterone caproate

>  <Catalog Number> (1,614)
S4674

>  <Synonyms> (1,614)
17¦Á-Hydroxyprogesterone hexanoate, 17¦Á-Hydroxyprogesterone caproate

>  <Target> (1,614)
Estrogen/progestogen Receptor

>  <Form> (1,614)
Free Base

>  <URL> (1,614)
http://www.selleckchem.com/products/hydroxyprogesterone-caproate.html

>  <CAS Number> (1,614)
630-56-8

>  <ALogP> (1,614)
5.539

>  <HBA_Count> (1,614)
4

>  <HBD_Count> (1,614)
0

>  <Num_RotatableBonds> (1,614)
7

>  <Name> (1,614)
S4674 Hydroxyprogesterone caproate.cdx

$$$$
S4684 Sildenafil.cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (1,615)
1615

>  <Formula> (1,615)
C22H30N6O4S

>  <MolWeight> (1,615)
474.5764

>  <Item Name> (1,615)
Sildenafil

>  <Catalog Number> (1,615)
S4684

>  <Synonyms> (1,615)
Revatio, UK-92480, Viagra

>  <Target> (1,615)
PDE

>  <Form> (1,615)
Free Base

>  <URL> (1,615)
http://www.selleckchem.com/products/sildenafil.html

>  <CAS Number> (1,615)
139755-83-2

>  <ALogP> (1,615)
2.247

>  <HBA_Count> (1,615)
6

>  <HBD_Count> (1,615)
1

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7

>  <Name> (1,615)
S4684 Sildenafil.cdx

$$$$
S4683 Sildenafil Mesylate.cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (1,616)
1616

>  <Formula> (1,616)
C23H34N6O7S2

>  <MolWeight> (1,616)
570.68206

>  <Item Name> (1,616)
Sildenafil Mesylate

>  <Catalog Number> (1,616)
S4683

>  <Synonyms> (1,616)
N/A

>  <Target> (1,616)
PDE

>  <Form> (1,616)
Mesylate

>  <URL> (1,616)
http://www.selleckchem.com/products/sildenafil-mesylate.html

>  <CAS Number> (1,616)
1308285-21-3

>  <ALogP> (1,616)
1.833

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6

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1

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7

>  <Name> (1,616)
S4683 Sildenafil Mesylate.cdx

$$$$
S4693 Guanfacine Hydrochloride.cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (1,617)
1617

>  <Formula> (1,617)
C9H10Cl3N3O

>  <MolWeight> (1,617)
282.5542

>  <Item Name> (1,617)
Guanfacine Hydrochloride

>  <Catalog Number> (1,617)
S4693

>  <Synonyms> (1,617)
Guanfacine Hydrochloride, Guanfacine, Tenex, Intuniv

>  <Target> (1,617)
5-HT Receptor

>  <Form> (1,617)
hydrochloride

>  <URL> (1,617)
http://www.selleckchem.com/products/guanfacine-hydrochloride.html

>  <CAS Number> (1,617)
29110-48-3

>  <ALogP> (1,617)
2.412

>  <HBA_Count> (1,617)
1

>  <HBD_Count> (1,617)
2

>  <Num_RotatableBonds> (1,617)
3

>  <Name> (1,617)
S4693 Guanfacine Hydrochloride.cdx

$$$$
S4691 Oxybenzone.cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (1,618)
1618

>  <Formula> (1,618)
C14H12O3

>  <MolWeight> (1,618)
228.24328

>  <Item Name> (1,618)
Oxybenzone

>  <Catalog Number> (1,618)
S4691

>  <Synonyms> (1,618)
Oxybenzone, Eusolex 4360, Escalol 567, KAHSCREEN BZ-3, Benzophenone 3

>  <Target> (1,618)
Others

>  <Form> (1,618)
Free Base

>  <URL> (1,618)
http://www.selleckchem.com/products/oxybenzone.html

>  <CAS Number> (1,618)
131-57-7

>  <ALogP> (1,618)
2.975

>  <HBA_Count> (1,618)
2

>  <HBD_Count> (1,618)
1

>  <Num_RotatableBonds> (1,618)
3

>  <Name> (1,618)
S4691 Oxybenzone.cdx

$$$$
S4666 Sivelestat sodium.cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (1,619)
1619

>  <Formula> (1,619)
C20H29N2NaO11S

>  <MolWeight> (1,619)
528.50583

>  <Item Name> (1,619)
Sivelestat sodium

>  <Catalog Number> (1,619)
S4666

>  <Synonyms> (1,619)
Sivelestat sodium, ONO5046-Na, Sodium sivelestat, EI546 sodium, LY544349 sodium

>  <Target> (1,619)
Serine Protease

>  <Form> (1,619)
Sodium salt tetrahydrate

>  <URL> (1,619)
http://www.selleckchem.com/products/sivelestat-sodium.html

>  <CAS Number> (1,619)
201677-61-4

>  <ALogP> (1,619)
0.018

>  <HBA_Count> (1,619)
5

>  <HBD_Count> (1,619)
2

>  <Num_RotatableBonds> (1,619)
9

>  <Name> (1,619)
S4666 Sivelestat sodium.cdx

$$$$
S4664 Molsidomine.cdx
csChFnd80/08181710252D

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>  <Mol_ID> (1,620)
1620

>  <Formula> (1,620)
C9H14N4O4

>  <MolWeight> (1,620)
242.23186

>  <Item Name> (1,620)
Molsidomine

>  <Catalog Number> (1,620)
S4664

>  <Synonyms> (1,620)
SIN-10, Corvaton, Morsydomine

>  <Target> (1,620)
Others

>  <Form> (1,620)
inner salt

>  <URL> (1,620)
http://www.selleckchem.com/products/molsidomine.html

>  <CAS Number> (1,620)
25717-80-0

>  <ALogP> (1,620)
0.42

>  <HBA_Count> (1,620)
5

>  <HBD_Count> (1,620)
0

>  <Num_RotatableBonds> (1,620)
4

>  <Name> (1,620)
S4664 Molsidomine.cdx

$$$$
S4661 Tiagabine (hydrochloride).cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (1,621)
1621

>  <Formula> (1,621)
C20H26ClNO2S2

>  <MolWeight> (1,621)
412.00894

>  <Item Name> (1,621)
Tiagabine hydrochloride

>  <Catalog Number> (1,621)
S4661

>  <Synonyms> (1,621)
Gabitril hydrochloride, NO050328 hydrochloride, NO328 hydrochloride, TGB hydrochloride

>  <Target> (1,621)
GABA Receptor

>  <Form> (1,621)
hydrochloride

>  <URL> (1,621)
http://www.selleckchem.com/products/tiagabine-hydrochloride.html

>  <CAS Number> (1,621)
145821-59-6

>  <ALogP> (1,621)
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0

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>  <Name> (1,621)
S4661 Tiagabine (hydrochloride).cdx

$$$$
S4659 Nandrolone.cdx
csChFnd80/08181710252D

 24 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,622)
1622

>  <Formula> (1,622)
C18H26O2

>  <MolWeight> (1,622)
274.39784

>  <Item Name> (1,622)
Nandrolone

>  <Catalog Number> (1,622)
S4659

>  <Synonyms> (1,622)
Nandrolone, 19-Norandrostenolone, Norandrostenolone, Menidrabol, Nandrolon, Oestrenolon

>  <Target> (1,622)
Others

>  <Form> (1,622)
Free Base

>  <URL> (1,622)
http://www.selleckchem.com/products/nandrolone.html

>  <CAS Number> (1,622)
434-22-0

>  <ALogP> (1,622)
3.267

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1

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0

>  <Name> (1,622)
S4659 Nandrolone.cdx

$$$$
S4658 Hydroquinidine.cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (1,623)
1623

>  <Formula> (1,623)
C20H26N2O2

>  <MolWeight> (1,623)
326.43264

>  <Item Name> (1,623)
Hydroquinidine

>  <Catalog Number> (1,623)
S4658

>  <Synonyms> (1,623)
Dihydroquinidine, Hydroconchinine, Hydroconquinine, Dihydroquinine

>  <Target> (1,623)
Others

>  <Form> (1,623)
Free Base

>  <URL> (1,623)
http://www.selleckchem.com/products/hydroquinidine.html

>  <CAS Number> (1,623)
1435-55-8

>  <ALogP> (1,623)
3.124

>  <HBA_Count> (1,623)
2

>  <HBD_Count> (1,623)
1

>  <Num_RotatableBonds> (1,623)
4

>  <Name> (1,623)
S4658 Hydroquinidine.cdx

$$$$
S4651 Etoricoxib.cdx
csChFnd80/08181710252D

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>  <Mol_ID> (1,624)
1624

>  <Formula> (1,624)
C18H15ClN2O2S

>  <MolWeight> (1,624)
358.8419

>  <Item Name> (1,624)
Etoricoxib

>  <Catalog Number> (1,624)
S4651

>  <Synonyms> (1,624)
Arcoxia, MK-663, MK-0663, Tauxib, Algix, Nucoxia

>  <Target> (1,624)
COX

>  <Form> (1,624)
Free  Base

>  <URL> (1,624)
http://www.selleckchem.com/products/etoricoxib.html

>  <CAS Number> (1,624)
202409-33-4

>  <ALogP> (1,624)
3.467

>  <HBA_Count> (1,624)
4

>  <HBD_Count> (1,624)
0

>  <Num_RotatableBonds> (1,624)
3

>  <Name> (1,624)
S4651 Etoricoxib.cdx

$$$$
S4658 Hydroquinidine.cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (1,625)
1625

>  <Formula> (1,625)
C20H26N2O2

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>  <Item Name> (1,625)
Dantrolene sodium hemiheptahydrate

>  <Catalog Number> (1,625)
S4648

>  <Synonyms> (1,625)
Dantrolene sodium salt, Dantrium, Sodium dantrolene

>  <Target> (1,625)
Calcium Channel

>  <Form> (1,625)
Sodium salt hemiheptahydrate

>  <URL> (1,625)
http://www.selleckchem.com/products/dantrolene-sodium.html

>  <CAS Number> (1,625)
24868-20-0

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1

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4

>  <Name> (1,625)
S4658 Hydroquinidine.cdx

$$$$
S4646 Ciclesonide.cdx
csChFnd80/08181710252D

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>  <Mol_ID> (1,626)
1626

>  <Formula> (1,626)
C32H44O7

>  <MolWeight> (1,626)
540.68756

>  <Item Name> (1,626)
Ciclesonide

>  <Catalog Number> (1,626)
S4646

>  <Synonyms> (1,626)
Ciclesonide, Alvesco, Omnaris, RPR251526, Zetonna

>  <Target> (1,626)
Others

>  <Form> (1,626)
Free Base

>  <URL> (1,626)
http://www.selleckchem.com/products/ciclesonide.html

>  <CAS Number> (1,626)
126544-47-6

>  <ALogP> (1,626)
4.696

>  <HBA_Count> (1,626)
6

>  <HBD_Count> (1,626)
1

>  <Num_RotatableBonds> (1,626)
6

>  <Name> (1,626)
S4646 Ciclesonide.cdx

$$$$
S4637 Prasugrel Hydrochloride.cdx
csChFnd80/08181710252D

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>  <Mol_ID> (1,627)
1627

>  <Formula> (1,627)
C20H21ClFNO3S

>  <MolWeight> (1,627)
409.9020432

>  <Item Name> (1,627)
Prasugrel Hydrochloride

>  <Catalog Number> (1,627)
S4637

>  <Synonyms> (1,627)
Prasugrel HCl, LY 640315

>  <Target> (1,627)
P2 Receptor

>  <Form> (1,627)
hydrochloride

>  <URL> (1,627)
http://www.selleckchem.com/products/prasugrel-hydrochloride.html

>  <CAS Number> (1,627)
389574-19-0

>  <ALogP> (1,627)
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>  <HBA_Count> (1,627)
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0

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>  <Name> (1,627)
S4637 Prasugrel Hydrochloride.cdx

$$$$
s4515 Ademetionine Ademetionine disulfate tosylate.cdx
csChFnd80/08181710252D

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>  <Mol_ID> (1,628)
1628

>  <Formula> (1,628)
C22H34N6O16S4

>  <MolWeight> (1,628)
766.79596

>  <Item Name> (1,628)
Ademetionine disulfate tosylate

>  <Catalog Number> (1,628)
S4515

>  <Synonyms> (1,628)
N/A

>  <Target> (1,628)
Others

>  <Form> (1,628)
Disulfate tosylate

>  <URL> (1,628)
http://www.selleckchem.com/products/ademetionine-disulfate-tosylate.html

>  <CAS Number> (1,628)
97540-22-2

>  <ALogP> (1,628)
-2.814

>  <HBA_Count> (1,628)
4

>  <HBD_Count> (1,628)
4

>  <Num_RotatableBonds> (1,628)
8

>  <Name> (1,628)
s4515 Ademetionine Ademetionine disulfate tosylate.cdx

$$$$
S4695 D panthenol.cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (1,629)
1629

>  <Formula> (1,629)
C9H19NO4

>  <MolWeight> (1,629)
205.25146

>  <Item Name> (1,629)
D panthenol

>  <Catalog Number> (1,629)
S4695

>  <Synonyms> (1,629)
Dexpanthenol, D-Panthenol, Pantothenol, Ilopan, D-Pantothenyl alcohol

>  <Target> (1,629)
Vitamin

>  <Form> (1,629)
Free Base

>  <URL> (1,629)
http://www.selleckchem.com/products/d-panthenol.html

>  <CAS Number> (1,629)
81-13-0

>  <ALogP> (1,629)
-1.266

>  <HBA_Count> (1,629)
1

>  <HBD_Count> (1,629)
4

>  <Num_RotatableBonds> (1,629)
6

>  <Name> (1,629)
S4695 D panthenol.cdx

$$$$
S4682 Loxoprofen.cdx
csChFnd80/08181710252D

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 15 18  2  0  0  0  0
M  END
>  <Mol_ID> (1,630)
1630

>  <Formula> (1,630)
C15H18O3

>  <MolWeight> (1,630)
246.30162

>  <Item Name> (1,630)
Loxoprofen

>  <Catalog Number> (1,630)
S4682

>  <Synonyms> (1,630)
Koloxo, Loxoprofene, Loxoprofeno

>  <Target> (1,630)
COX

>  <Form> (1,630)
Free Base

>  <URL> (1,630)
http://www.selleckchem.com/products/loxoprofen.html

>  <CAS Number> (1,630)
68767-14-6

>  <ALogP> (1,630)
2.936

>  <HBA_Count> (1,630)
2

>  <HBD_Count> (1,630)
0

>  <Num_RotatableBonds> (1,630)
4

>  <Name> (1,630)
S4682 Loxoprofen.cdx

$$$$
S4680 Protirelin.cdx
csChFnd80/08181710252D

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    8.4578    2.1544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,631)
1631

>  <Formula> (1,631)
C16H22N6O4

>  <MolWeight> (1,631)
362.38368

>  <Item Name> (1,631)
Protirelin

>  <Catalog Number> (1,631)
S4680

>  <Synonyms> (1,631)
Thyroliberin, Lopremone, Synthetic TRH, Thyrotropin-releasing hormone, Rifathyroin

>  <Target> (1,631)
Others

>  <Form> (1,631)
Free Base

>  <URL> (1,631)
http://www.selleckchem.com/products/protirelin.html

>  <CAS Number> (1,631)
24305-27-9

>  <ALogP> (1,631)
-2.391

>  <HBA_Count> (1,631)
5

>  <HBD_Count> (1,631)
4

>  <Num_RotatableBonds> (1,631)
6

>  <Name> (1,631)
S4680 Protirelin.cdx

$$$$
S4665 Rebeprazole sodium.cdx
csChFnd80/08181710252D

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>  <Mol_ID> (1,632)
1632

>  <Formula> (1,632)
C18H20N3NaO3S

>  <MolWeight> (1,632)
381.42447

>  <Item Name> (1,632)
Rebeprazole sodium

>  <Catalog Number> (1,632)
S4665

>  <Synonyms> (1,632)
Aciphex Sodium, Dexrabeprazole Sodium, Habeprazole Sodium

>  <Target> (1,632)
Proton Pump

>  <Form> (1,632)
sodium salt

>  <URL> (1,632)
http://www.selleckchem.com/products/rebeprazole-sodium.html

>  <CAS Number> (1,632)
117976-90-6

>  <ALogP> (1,632)
2.47

>  <HBA_Count> (1,632)
5

>  <HBD_Count> (1,632)
0

>  <Num_RotatableBonds> (1,632)
8

>  <Name> (1,632)
S4665 Rebeprazole sodium.cdx

$$$$
S4663 Fusidate Sodium.cdx
csChFnd80/08181710252D

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>  <Formula> (1,633)
C31H47NaO6

>  <MolWeight> (1,633)
538.69105

>  <Item Name> (1,633)
Fusidate Sodium

>  <Catalog Number> (1,633)
S4663

>  <Synonyms> (1,633)
Fucidin, Sodium fusidate, SQ-16360

>  <Target> (1,633)
Antifection

>  <Form> (1,633)
sodium salt

>  <URL> (1,633)
http://www.selleckchem.com/products/fusidate-sodium.html

>  <CAS Number> (1,633)
751-94-0

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3.623

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>  <Name> (1,633)
S4663 Fusidate Sodium.cdx

$$$$
S4601 5-Chloro-8-hydroxy-7-iodoquinoline.cdx
csChFnd80/08181710252D

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>  <Formula> (1,634)
C9H5ClINO

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305.49957

>  <Item Name> (1,634)
Clioquinol

>  <Catalog Number> (1,634)
S4601

>  <Synonyms> (1,634)
Clioquinol, Iodochlorhydroxyquin, Chinoform

>  <Target> (1,634)
Antifection

>  <Form> (1,634)
Free Base

>  <URL> (1,634)
http://www.selleckchem.com/products/5-chloro-8-hydroxy-7-iodoquinoline.html

>  <CAS Number> (1,634)
130-26-7

>  <ALogP> (1,634)
3.016

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>  <Name> (1,634)
S4601 5-Chloro-8-hydroxy-7-iodoquinoline.cdx

$$$$
S4685 Efavirenz.cdx
csChFnd80/08181710252D

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1635

>  <Formula> (1,635)
C14H9ClF3NO2

>  <MolWeight> (1,635)
315.6749696

>  <Item Name> (1,635)
Efavirenz

>  <Catalog Number> (1,635)
S4685

>  <Synonyms> (1,635)
Sustiva, Stocrin, DMP-266, DMP 266

>  <Target> (1,635)
Reverse Transcriptase

>  <Form> (1,635)
Free Base

>  <URL> (1,635)
http://www.selleckchem.com/products/efavirenz.html

>  <CAS Number> (1,635)
154598-52-4

>  <ALogP> (1,635)
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>  <HBA_Count> (1,635)
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>  <HBD_Count> (1,635)
1

>  <Num_RotatableBonds> (1,635)
3

>  <Name> (1,635)
S4685 Efavirenz.cdx

$$$$
TRx0237 (LMTX).cdx
csChFnd80/08181710252D

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>  <Mol_ID> (1,636)
1636

>  <Formula> (1,636)
C18H27N3O6S3

>  <MolWeight> (1,636)
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>  <Item Name> (1,636)
TRx 0237 (LMTX?) mesylate

>  <Catalog Number> (1,636)
S7762

>  <Synonyms> (1,636)
N/A

>  <Target> (1,636)
Microtubule Associated

>  <Form> (1,636)
Dimesylate

>  <URL> (1,636)
http://www.selleckchem.com/products/trx0237-lmtx.html

>  <CAS Number> (1,636)
1236208-20-0

>  <ALogP> (1,636)
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$$$$
S4696 ArbinoxaMine Maleate.cdx
csChFnd80/08181710252D

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>  <Formula> (1,637)
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>  <Item Name> (1,637)
arbinoxaMine Maleate

>  <Catalog Number> (1,637)
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>  <Synonyms> (1,637)
N/A

>  <Target> (1,637)
Histamine Receptor

>  <Form> (1,637)
maleate

>  <URL> (1,637)
http://www.selleckchem.com/products/arbinoxamine-maleate.html

>  <CAS Number> (1,637)
3505-38-2

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>  <Name> (1,637)
S4696 ArbinoxaMine Maleate.cdx

$$$$
S4669 Benzocaine hydrochloride.cdx
csChFnd80/08181710252D

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C9H12ClNO2

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Benzocaine hydrochloride

>  <Catalog Number> (1,638)
S4669

>  <Synonyms> (1,638)
Ethyl 4-aminobenzoate hydrochloride, Benzocaine HCl, Ethyl p-aminobenzoate hydrochloride

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Sodium Channel

>  <Form> (1,638)
hydrochloride

>  <URL> (1,638)
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23239-88-5

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S4669 Benzocaine hydrochloride.cdx

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csChFnd80/08181710252D

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>  <Formula> (1,639)
C13H20N2O2

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236.3101

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Procaine

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S4668

>  <Synonyms> (1,639)
Procaine, Novocaine, Vitamin H3, Duracaine, Spinocaine

>  <Target> (1,639)
Sodium Channel

>  <Form> (1,639)
Free Base

>  <URL> (1,639)
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59-46-1

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S4668 Procaine.cdx

$$$$
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csChFnd80/08181710252D

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>  <Formula> (1,640)
C14H23ClN2O

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Lidocaine hydrochloride

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S4667

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Lidocaine HCL, Lidothesin, Lignocaine hydrochloride, Xyloneural

>  <Target> (1,640)
Others

>  <Form> (1,640)
hydrochloride

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73-78-9

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S4667 Lidocaine hydrochloride.cdx

$$$$
XENAZINE (tetrabenazine).cdx
csChFnd80/08181710252D

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1641

>  <Formula> (1,641)
C19H27NO3

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Tetrabenazine (Nitoman, Xenazine)

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S1789

>  <Synonyms> (1,641)
N/A

>  <Target> (1,641)
5-alpha Reductase

>  <Form> (1,641)
Free Base

>  <URL> (1,641)
http://www.selleckchem.com/products/Tetrabenazine(Nitoman).html

>  <CAS Number> (1,641)
58-46-8

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XENAZINE (tetrabenazine).cdx

$$$$
S4690 Vitamin E.cdx
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Vitamin E

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Alpha-Tocopherol, D-alpha-Tocopherol, 5,7,8-Trimethyltocol|(+)-alpha-Tocopherol

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COX,VEGFR

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  5 29  1  1  0  0  0
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  8 31  1  1  0  0  0
  9 32  1  6  0  0  0
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M  END
>  <Mol_ID> (1,643)
1643

>  <Formula> (1,643)
C24H40O4

>  <MolWeight> (1,643)
392.572

>  <Item Name> (1,643)
Deoxycholic acid

>  <Catalog Number> (1,643)
S4689

>  <Synonyms> (1,643)
Deoxycholate, Desoxycholic acid, Cholerebic, Cholorebic

>  <Target> (1,643)
Others

>  <Form> (1,643)
Free Base

>  <URL> (1,643)
http://www.selleckchem.com/products/deoxycholic-acid.html

>  <CAS Number> (1,643)
83-44-3

>  <ALogP> (1,643)
4.082

>  <HBA_Count> (1,643)
1

>  <HBD_Count> (1,643)
2

>  <Num_RotatableBonds> (1,643)
4

>  <Name> (1,643)
S4689 Deoxycholic acid.cdx

$$$$
S4697 Saxagliptin hydrate.cdx
csChFnd80/08181710252D

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  8 10  1  0  0  0  0
 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> (1,644)
1644

>  <Formula> (1,644)
C18H27N3O3

>  <MolWeight> (1,644)
333.42528

>  <Item Name> (1,644)
Saxagliptin hydrate

>  <Catalog Number> (1,644)
S4697

>  <Synonyms> (1,644)
BMS-477118 hydrate, Onglyza hydrate, BMS 477118 hydrate, BMS477118 hydrate

>  <Target> (1,644)
DPP-4

>  <Form> (1,644)
hydrate

>  <URL> (1,644)
http://www.selleckchem.com/products/saxagliptin-hydrate.html

>  <CAS Number> (1,644)
945667-22-1

>  <ALogP> (1,644)
0.068

>  <HBA_Count> (1,644)
1

>  <HBD_Count> (1,644)
1

>  <Num_RotatableBonds> (1,644)
2

>  <Name> (1,644)
S4697 Saxagliptin hydrate.cdx

$$$$
S4636 Teneligliptin hydrobromide.cdx
csChFnd80/08181710252D

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A   31
2.5HBr
M  END
>  <Mol_ID> (1,645)
1645

>  <Formula> (1,645)
C22H30N6ORS

>  <MolWeight> (1,645)
426.5782

>  <Item Name> (1,645)
Teneligliptin hydrobromide

>  <Catalog Number> (1,645)
S4636

>  <Synonyms> (1,645)
Teneligliptin hydrobromide anhydrous

>  <Target> (1,645)
DPP-4

>  <Form> (1,645)
hydrobromide

>  <URL> (1,645)
http://www.selleckchem.com/products/teneligliptin-hydrobromide.html

>  <CAS Number> (1,645)
906093-29-6

>  <ALogP> (1,645)
2.645

>  <HBA_Count> (1,645)
2

>  <HBD_Count> (1,645)
1

>  <Num_RotatableBonds> (1,645)
4

>  <Name> (1,645)
S4636 Teneligliptin hydrobromide.cdx

$$$$
S4671 Cefradine.cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (1,646)
1646

>  <Formula> (1,646)
C16H19N3O4S

>  <MolWeight> (1,646)
349.40476

>  <Item Name> (1,646)
Cefradine

>  <Catalog Number> (1,646)
S4671

>  <Synonyms> (1,646)
Cephradine, Sefril, Anspor, Cephradin, Velosef

>  <Target> (1,646)
Antifection

>  <Form> (1,646)
Free Base

>  <URL> (1,646)
http://www.selleckchem.com/products/cefradine.html

>  <CAS Number> (1,646)
38821-53-3

>  <ALogP> (1,646)
-2.277

>  <HBA_Count> (1,646)
3

>  <HBD_Count> (1,646)
2

>  <Num_RotatableBonds> (1,646)
4

>  <Name> (1,646)
S4671 Cefradine.cdx

$$$$
CCF642.cdx
csChFnd80/08181710252D

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M  END
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C15H10N2O4S3

>  <MolWeight> (1,647)
378.4459

>  <Item Name> (1,647)
CCF642

>  <Catalog Number> (1,647)
S8281

>  <Synonyms> (1,647)
AC1LYELL

>  <Target> (1,647)
Thioredoxin

>  <Form> (1,647)
Free Base

>  <URL> (1,647)
http://www.selleckchem.com/products/ccf642.html

>  <CAS Number> (1,647)
346640-08-2

>  <ALogP> (1,647)
4.579

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>  <Name> (1,647)
CCF642.cdx

$$$$
Emricasan (IDN-6556, PF-03491390).cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (1,648)
1648

>  <Formula> (1,648)
C26H27F4N3O7

>  <MolWeight> (1,648)
569.5020928

>  <Item Name> (1,648)
Emricasan (IDN-6556, PF-03491390)

>  <Catalog Number> (1,648)
S7775

>  <Synonyms> (1,648)
IDN-6556, PF 03491390, PF-03491390

>  <Target> (1,648)
Caspase

>  <Form> (1,648)
Free Base

>  <URL> (1,648)
http://www.selleckchem.com/products/emricasan-idn-6556-pf-03491390.html

>  <CAS Number> (1,648)
254750-02-2

>  <ALogP> (1,648)
3.017

>  <HBA_Count> (1,648)
6

>  <HBD_Count> (1,648)
3

>  <Num_RotatableBonds> (1,648)
12

>  <Name> (1,648)
Emricasan (IDN-6556, PF-03491390).cdx

$$$$
Atazanavir.cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (1,649)
1649

>  <Formula> (1,649)
C38H52N6O7

>  <MolWeight> (1,649)
704.85548

>  <Item Name> (1,649)
Atazanavir

>  <Catalog Number> (1,649)
S4662

>  <Synonyms> (1,649)
Latazanavir, Zrivada, Reyataz, BMS-232632

>  <Target> (1,649)
HIV Protease

>  <Form> (1,649)
Free Base

>  <URL> (1,649)
http://www.selleckchem.com/products/atazanavir-reyataz.html

>  <CAS Number> (1,649)
198904-31-3

>  <ALogP> (1,649)
4.69

>  <HBA_Count> (1,649)
7

>  <HBD_Count> (1,649)
5

>  <Num_RotatableBonds> (1,649)
18

>  <Name> (1,649)
Atazanavir.cdx

$$$$
Kanamycin sulfate.cdx
csChFnd80/08181710252D

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 16 24  1  1  0  0  0
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 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
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M  END
>  <Mol_ID> (1,650)
1650

>  <Formula> (1,650)
C18H38N4O15S

>  <MolWeight> (1,650)
582.57712

>  <Item Name> (1,650)
Kanamycin sulfate

>  <Catalog Number> (1,650)
S2315

>  <Synonyms> (1,650)
Kanamycin monosulfate

>  <Target> (1,650)
Antifection

>  <Form> (1,650)
sulfate

>  <URL> (1,650)
http://www.selleckchem.com/products/Kanamycin-sulfate(Kantrex).html

>  <CAS Number> (1,650)
25389-94-0

>  <ALogP> (1,650)
-7.751

>  <HBA_Count> (1,650)
4

>  <HBD_Count> (1,650)
11

>  <Num_RotatableBonds> (1,650)
6

>  <Name> (1,650)
Kanamycin sulfate.cdx

$$$$
7,8-Dihydroxyflavone.cdx
csChFnd80/08181710252D

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    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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 14 15  2  0  0  0  0
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M  END
>  <Mol_ID> (1,651)
1651

>  <Formula> (1,651)
C15H10O4

>  <MolWeight> (1,651)
254.2375

>  <Item Name> (1,651)
7,8-Dihydroxyflavone

>  <Catalog Number> (1,651)
S8319

>  <Synonyms> (1,651)
7,8-DHF

>  <Target> (1,651)
Trk receptor

>  <Form> (1,651)
Free Base

>  <URL> (1,651)
http://www.selleckchem.com/products/7-8-dihydroxyflavone.html

>  <CAS Number> (1,651)
38183-03-8

>  <ALogP> (1,651)
2.652

>  <HBA_Count> (1,651)
2

>  <HBD_Count> (1,651)
2

>  <Num_RotatableBonds> (1,651)
1

>  <Name> (1,651)
7,8-Dihydroxyflavone.cdx

$$$$
MK-4827(Niraparib) tosylate.cdx
csChFnd80/08181710252D

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 29 32  1  0  0  0  0
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 32 34  2  0  0  0  0
 32 35  2  0  0  0  0
M  END
>  <Mol_ID> (1,652)
1652

>  <Formula> (1,652)
C26H28N4O4S

>  <MolWeight> (1,652)
492.58992

>  <Item Name> (1,652)
MK-4827(Niraparib) tosylate

>  <Catalog Number> (1,652)
S7625

>  <Synonyms> (1,652)
Niraparib tosylate, MK 4827 tosylate

>  <Target> (1,652)
PARP

>  <Form> (1,652)
Tosylate

>  <URL> (1,652)
http://www.selleckchem.com/products/mk-4827-niraparib-tosylate.html

>  <CAS Number> (1,652)
1038915-73-9

>  <ALogP> (1,652)
4.267

>  <HBA_Count> (1,652)
2

>  <HBD_Count> (1,652)
2

>  <Num_RotatableBonds> (1,652)
4

>  <Name> (1,652)
MK-4827(Niraparib) tosylate.cdx

$$$$
Polymyxin B sulphate.cdx
csChFnd80/08181710252D

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M  CFW   2 BOND_GSTEREO 5
M  END
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others

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S4676 GLUCONOLACTONE.cdx

$$$$
S4686 Escin.cdx
csChFnd80/08181710252D

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C55H86O24

>  <MolWeight> (1,667)
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Escin

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S4690

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Immunology & Inflammation related

>  <Form> (1,667)
Free Base

>  <URL> (1,667)
http://www.selleckchem.com/products/escin.html

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6805-41-0

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S4686 Escin.cdx

$$$$
>  <Mol_ID> (1,668)
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Aprotinin

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N/A

>  <Target> (1,668)
Serine Protease

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#N/A

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$$$$
Ellagic acid.cdx
csChFnd80/08181710252D

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M  END
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Ellagic acid

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>  <Target> (1,669)
Topoisomerases

>  <Form> (1,669)
Free Base

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476-66-4

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Ellagic acid.cdx

$$$$
ofloxacin.cdx
csChFnd80/08181710252D

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$$$$
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csChFnd80/08181710252D

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$$$$
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csChFnd80/08181710252D

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Aldoril

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csChFnd80/08181710252D

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Demadex

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DEMADEX (torsemide).cdx

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R 788.cdx
csChFnd80/08181710252D

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Sodium Salt

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R 788.cdx

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csChFnd80/08181710252D

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M  END
>  <Mol_ID> (1,683)
1683

>  <Formula> (1,683)
C22H24Cl2N2O8

>  <MolWeight> (1,683)
515.34056

>  <Item Name> (1,683)
Chlortetracycline HCl

>  <Catalog Number> (1,683)
S4156

>  <Synonyms> (1,683)
N/A

>  <Target> (1,683)
Antifection

>  <Form> (1,683)
Hydrochloride

>  <URL> (1,683)
http://www.selleckchem.com/products/chlortetracycline-hcl.html

>  <CAS Number> (1,683)
64-72-2

>  <ALogP> (1,683)
0.152

>  <Num_RotatableBonds> (1,683)
2

>  <Name> (1,683)
Chlortetracycline HCl.cdx

$$$$
Colistin sulfate.cdx
csChFnd80/08181710252D

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A   20
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Hydrochloride

>  <URL> (1,690)
http://www.selleckchem.com/products/imidapril-tanatril.html

>  <CAS Number> (1,690)
89371-37-9

>  <ALogP> (1,690)
-1.197

>  <HBA_Count> (1,690)
5

>  <HBD_Count> (1,690)
1

>  <Num_RotatableBonds> (1,690)
10

>  <Name> (1,690)
Imidapril HCl

$$$$
PFI-2.cdx
csChFnd80/08181710252D

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M  END
>  <Mol_ID> (1,691)
1691

>  <Formula> (1,691)
C23H26ClF4N3O3S

>  <MolWeight> (1,691)
535.9824528

>  <Item Name> (1,691)
PFI-2 HCl

>  <Catalog Number> (1,691)
S7294

>  <Target> (1,691)
Histone Methyltransferase

>  <Form> (1,691)
Hydrochloride

>  <URL> (1,691)
http://www.selleckchem.com/products/pfi-2.html

>  <CAS Number> (1,691)
1627676-59-8

>  <ALogP> (1,691)
3.268

>  <HBA_Count> (1,691)
3

>  <HBD_Count> (1,691)
2

>  <Num_RotatableBonds> (1,691)
7

$$$$
S4678 Povidone iodine.cdx
csChFnd80/08181710252D

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    0.0756    3.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
A   11
n
A   12
xI2
M  END
>  <Mol_ID> (1,692)
1692

>  <Formula> (1,692)
C8H15NOR2

>  <MolWeight> (1,692)
141.2108

>  <Item Name> (1,692)
Povidone iodine

>  <Catalog Number> (1,692)
S4678

>  <Synonyms> (1,692)
Betadine, PVP iodine, PVP-I, Isodine

>  <Target> (1,692)
Antifection

>  <Form> (1,692)
Free Base

>  <URL> (1,692)
http://www.selleckchem.com/products/povidone-iodine.html

>  <CAS Number> (1,692)
25655-41-8

>  <ALogP> (1,692)
0

>  <HBA_Count> (1,692)
0

>  <HBD_Count> (1,692)
0

>  <Num_RotatableBonds> (1,692)
0

$$$$
Tenovin-6.cdx
csChFnd80/08181710252D

 32 33  0  0  0  0  0  0  0  0999 V2000
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  9 10  1  0  0  0  0
  5 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,693)
1693

>  <Formula> (1,693)
C25H34N4O2S

>  <MolWeight> (1,693)
454.62806

>  <Item Name> (1,693)
Tenovin-6

>  <Catalog Number> (1,693)
S4900

>  <Synonyms> (1,693)
N/A

>  <Target> (1,693)
p53,Sirtuin

>  <Form> (1,693)
Free Base

>  <URL> (1,693)
http://www.selleckchem.com/products/tenovin-6.html

>  <CAS Number> (1,693)
1011557-82-6

>  <ALogP> (1,693)
5.7

>  <HBA_Count> (1,693)
2

>  <HBD_Count> (1,693)
3

>  <Num_RotatableBonds> (1,693)
11

$$$$
Propafenone(Rytmonorm) HCl.cdx
csChFnd80/08181710252D

 26 26  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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M  END
>  <Mol_ID> (1,694)
1694

>  <Formula> (1,694)
C21H28ClNO3

>  <MolWeight> (1,694)
377.90492

>  <Item Name> (1,694)
Propafenone HCl

>  <Catalog Number> (1,694)
S2500

>  <Synonyms> (1,694)
Rythmol SR, Rytmonorm

>  <Target> (1,694)
Sodium Channel

>  <Form> (1,694)
Hydrochloride

>  <URL> (1,694)
http://www.selleckchem.com/products/Propafenone(Rytmonorm).html

>  <CAS Number> (1,694)
34183-22-7

>  <ALogP> (1,694)
3.673

>  <HBA_Count> (1,694)
2

>  <HBD_Count> (1,694)
2

>  <Num_RotatableBonds> (1,694)
11

$$$$
